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/miR-34a-c0303498/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-34a-c0303498/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/miR-34a-c0303498/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-34a-c0303498/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/miR-34a-c0303498/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-34a-c0303498/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/miR-34a-c0303498/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-34a-c0303498/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/miR-34a-c0303498/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-34a-c0303498/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/miR-34a-c0303498/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-34a-c0303498/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/miR-34a-c0303498/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-34a-c0303498/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/miR-34a-c0303498/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-34a-c0303498/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/miR-34a-c0303498/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-34a-c0303498/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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/miR-34a-c0303498/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/miR-34a-c0303498/inputs/seq.fa: 1 curr_seq: _UGGCAGUGUCUUAGCUGGUUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGCAGUGUCUUAGCUGGUUGU 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 22 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: 115 n_atoms_counter: 115 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 22.000000 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: -84.155766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.155766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -84.155766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.155766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -84.155766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.155766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -84.155766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.155766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -84.155766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.155766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -84.155766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.155766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -84.155766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.155766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -84.155766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.155766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -84.155766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.155766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -84.155766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.155766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.155766 (E_RNA) where: Base-Base interactions energy: -2.281 where: short stacking energy: -2.281 Base-Backbone interact. energy: -0.000 local terms energy: -81.874810 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -148.022311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.022311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.022311 (E_RNA) where: Base-Base interactions energy: -74.614 where: short stacking energy: -71.376 Base-Backbone interact. energy: -0.000 local terms energy: -73.408233 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -17.585 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -134.439864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.439864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.439864 (E_RNA) where: Base-Base interactions energy: -65.039 where: short stacking energy: -56.901 Base-Backbone interact. energy: -0.237 local terms energy: -69.163272 where: bonds (distance) C4'-P energy: -10.784 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -16.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -124.195113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.195113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.195113 (E_RNA) where: Base-Base interactions energy: -56.262 where: short stacking energy: -56.262 Base-Backbone interact. energy: -0.180 local terms energy: -67.753039 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -12.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -111.804058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.804058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.804058 (E_RNA) where: Base-Base interactions energy: -45.196 where: short stacking energy: -40.830 Base-Backbone interact. energy: -0.541 local terms energy: -66.066727 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -9.725 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -125.376312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.376312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.376312 (E_RNA) where: Base-Base interactions energy: -62.088 where: short stacking energy: -42.276 Base-Backbone interact. energy: -0.145 local terms energy: -63.142875 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -128.604525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.604525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.604525 (E_RNA) where: Base-Base interactions energy: -68.855 where: short stacking energy: -41.204 Base-Backbone interact. energy: -0.939 local terms energy: -58.810643 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -10.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -103.434789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.434789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.434789 (E_RNA) where: Base-Base interactions energy: -53.161 where: short stacking energy: -33.974 Base-Backbone interact. energy: -0.682 local terms energy: -49.591339 where: bonds (distance) C4'-P energy: -9.765 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -97.712762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.712762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.712762 (E_RNA) where: Base-Base interactions energy: -43.353 where: short stacking energy: -32.079 Base-Backbone interact. energy: -0.693 local terms energy: -53.667054 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -100.106438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.106438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.106438 (E_RNA) where: Base-Base interactions energy: -46.349 where: short stacking energy: -35.709 Base-Backbone interact. energy: -1.009 local terms energy: -52.748355 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -3.690 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -96.236640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.236640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.236640 (E_RNA) where: Base-Base interactions energy: -32.822 where: short stacking energy: -32.822 Base-Backbone interact. energy: 0.157 local terms energy: -63.571925 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -7.427 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -137.006066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.006066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.006066 (E_RNA) where: Base-Base interactions energy: -64.617 where: short stacking energy: -64.617 Base-Backbone interact. energy: 0.151 local terms energy: -72.539918 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -13.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -154.307032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.307032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.307032 (E_RNA) where: Base-Base interactions energy: -86.923 where: short stacking energy: -49.287 Base-Backbone interact. energy: -0.283 local terms energy: -67.101059 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -10.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -140.384036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.384036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.384036 (E_RNA) where: Base-Base interactions energy: -65.392 where: short stacking energy: -64.000 Base-Backbone interact. energy: 1.039 local terms energy: -76.031618 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -15.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -120.471630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.471630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.471630 (E_RNA) where: Base-Base interactions energy: -52.708 where: short stacking energy: -52.708 Base-Backbone interact. energy: -1.035 local terms energy: -66.728174 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -13.336 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -112.172045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.172045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.172045 (E_RNA) where: Base-Base interactions energy: -47.851 where: short stacking energy: -42.475 Base-Backbone interact. energy: -0.053 local terms energy: -64.267863 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -6.111 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -146.942822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.942822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.942822 (E_RNA) where: Base-Base interactions energy: -88.785 where: short stacking energy: -52.894 Base-Backbone interact. energy: -0.315 local terms energy: -57.842268 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -3.324 tors. eta vs tors. theta energy: -7.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -110.354423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.354423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.354423 (E_RNA) where: Base-Base interactions energy: -51.624 where: short stacking energy: -29.483 Base-Backbone interact. energy: -0.131 local terms energy: -58.599302 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -12.049 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -6.071 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -91.679562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.679562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.679562 (E_RNA) where: Base-Base interactions energy: -37.537 where: short stacking energy: -35.528 Base-Backbone interact. energy: -0.118 local terms energy: -54.024670 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -4.864 tors. eta vs tors. theta energy: -5.448 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -103.491163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.491163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.491163 (E_RNA) where: Base-Base interactions energy: -46.506 where: short stacking energy: -35.801 Base-Backbone interact. energy: -0.113 local terms energy: -56.872421 where: bonds (distance) C4'-P energy: -10.509 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -5.946 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -85.893381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.893381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.893381 (E_RNA) where: Base-Base interactions energy: -26.495 where: short stacking energy: -23.766 Base-Backbone interact. energy: 0.322 local terms energy: -59.720419 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -9.857 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: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -165.644002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.644002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.644002 (E_RNA) where: Base-Base interactions energy: -94.314 where: short stacking energy: -57.331 Base-Backbone interact. energy: -0.253 local terms energy: -71.076624 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -11.164 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -129.883845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.883845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.883845 (E_RNA) where: Base-Base interactions energy: -63.278 where: short stacking energy: -59.262 Base-Backbone interact. energy: -0.093 local terms energy: -66.513230 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -11.156 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -126.900735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.900735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.900735 (E_RNA) where: Base-Base interactions energy: -66.842 where: short stacking energy: -54.817 Base-Backbone interact. energy: -0.311 local terms energy: -59.747417 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -10.016 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -129.098547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.098547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.098547 (E_RNA) where: Base-Base interactions energy: -65.387 where: short stacking energy: -40.960 Base-Backbone interact. energy: 0.313 local terms energy: -64.024239 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -8.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -136.458107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.458107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.458107 (E_RNA) where: Base-Base interactions energy: -74.739 where: short stacking energy: -43.444 Base-Backbone interact. energy: -0.696 local terms energy: -61.022652 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -116.335913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.335913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.335913 (E_RNA) where: Base-Base interactions energy: -57.007 where: short stacking energy: -42.040 Base-Backbone interact. energy: -0.098 local terms energy: -59.231414 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -3.746 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -95.696481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.696481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.696481 (E_RNA) where: Base-Base interactions energy: -41.813 where: short stacking energy: -41.813 Base-Backbone interact. energy: 0.631 local terms energy: -54.514577 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -4.705 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: 4 Temperature: 1.250000 Total energy: -96.841792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.841792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.841792 (E_RNA) where: Base-Base interactions energy: -45.463 where: short stacking energy: -35.533 Base-Backbone interact. energy: -0.464 local terms energy: -50.914962 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -9.698 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -5.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -90.518875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.518875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.518875 (E_RNA) where: Base-Base interactions energy: -46.003 where: short stacking energy: -33.580 Base-Backbone interact. energy: -0.759 local terms energy: -43.757266 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -3.947 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -0.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -72.014756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.014756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.014756 (E_RNA) where: Base-Base interactions energy: -26.808 where: short stacking energy: -19.648 Base-Backbone interact. energy: -0.048 local terms energy: -45.159381 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -9.661 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: 1.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -173.324086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.324086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.324086 (E_RNA) where: Base-Base interactions energy: -96.533 where: short stacking energy: -60.095 Base-Backbone interact. energy: -0.182 local terms energy: -76.609018 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -172.611648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.611648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.611648 (E_RNA) where: Base-Base interactions energy: -103.423 where: short stacking energy: -58.980 Base-Backbone interact. energy: -0.208 local terms energy: -68.980441 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -15.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -141.079847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.079847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.079847 (E_RNA) where: Base-Base interactions energy: -82.835 where: short stacking energy: -49.500 Base-Backbone interact. energy: 0.518 local terms energy: -58.762841 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -11.851 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -6.063 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: 5 Temperature: 1.050000 Total energy: -158.753622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.753622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.753622 (E_RNA) where: Base-Base interactions energy: -89.027 where: short stacking energy: -51.697 Base-Backbone interact. energy: -0.028 local terms energy: -69.698895 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -14.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -110.270969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.270969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.270969 (E_RNA) where: Base-Base interactions energy: -44.837 where: short stacking energy: -36.312 Base-Backbone interact. energy: -0.041 local terms energy: -65.392683 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -12.957 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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -105.654578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.654578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.654578 (E_RNA) where: Base-Base interactions energy: -47.750 where: short stacking energy: -40.801 Base-Backbone interact. energy: -0.010 local terms energy: -57.894548 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -10.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -135.316501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.316501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.316501 (E_RNA) where: Base-Base interactions energy: -84.179 where: short stacking energy: -41.356 Base-Backbone interact. energy: -0.043 local terms energy: -51.094845 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -7.894 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -91.464614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.464614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.464614 (E_RNA) where: Base-Base interactions energy: -45.566 where: short stacking energy: -32.254 Base-Backbone interact. energy: -0.469 local terms energy: -45.430031 where: bonds (distance) C4'-P energy: -6.736 bonds (distance) P-C4' energy: -9.940 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -82.907976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.907976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.907976 (E_RNA) where: Base-Base interactions energy: -29.198 where: short stacking energy: -26.541 Base-Backbone interact. energy: -0.356 local terms energy: -53.353303 where: bonds (distance) C4'-P energy: -11.723 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -11.064 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -80.938539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.938539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.938539 (E_RNA) where: Base-Base interactions energy: -33.345 where: short stacking energy: -28.300 Base-Backbone interact. energy: -0.496 local terms energy: -47.097103 where: bonds (distance) C4'-P energy: -10.005 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: 1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -184.993386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.993386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.993386 (E_RNA) where: Base-Base interactions energy: -118.209 where: short stacking energy: -67.099 Base-Backbone interact. energy: -0.801 local terms energy: -65.983340 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -12.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -214.070567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.070567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.070567 (E_RNA) where: Base-Base interactions energy: -150.563 where: short stacking energy: -60.549 Base-Backbone interact. energy: -0.288 local terms energy: -63.219637 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -3.865 tors. eta vs tors. theta energy: -13.807 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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -163.284731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.284731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.284731 (E_RNA) where: Base-Base interactions energy: -93.073 where: short stacking energy: -54.062 Base-Backbone interact. energy: -0.407 local terms energy: -69.804819 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -11.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -159.316438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.316438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.316438 (E_RNA) where: Base-Base interactions energy: -93.891 where: short stacking energy: -52.779 Base-Backbone interact. energy: -0.218 local terms energy: -65.206875 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -1.461 tors. eta vs tors. theta energy: -15.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -107.010145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.010145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.010145 (E_RNA) where: Base-Base interactions energy: -47.807 where: short stacking energy: -46.141 Base-Backbone interact. energy: 0.401 local terms energy: -59.604670 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -9.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -95.018408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.018408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.018408 (E_RNA) where: Base-Base interactions energy: -38.867 where: short stacking energy: -38.867 Base-Backbone interact. energy: -0.067 local terms energy: -56.085125 where: bonds (distance) C4'-P energy: -8.928 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -140.031562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.031562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.031562 (E_RNA) where: Base-Base interactions energy: -75.083 where: short stacking energy: -43.577 Base-Backbone interact. energy: 0.298 local terms energy: -65.246552 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -99.224668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.224668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.224668 (E_RNA) where: Base-Base interactions energy: -47.532 where: short stacking energy: -35.070 Base-Backbone interact. energy: -0.143 local terms energy: -51.549719 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -10.361 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -6.302 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -92.442425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.442425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.442425 (E_RNA) where: Base-Base interactions energy: -42.443 where: short stacking energy: -32.356 Base-Backbone interact. energy: -0.656 local terms energy: -49.343443 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -7.218 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -1.628 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: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -87.076441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.076441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.076441 (E_RNA) where: Base-Base interactions energy: -34.829 where: short stacking energy: -27.180 Base-Backbone interact. energy: -0.134 local terms energy: -52.113796 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: 1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -188.850527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.850527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.850527 (E_RNA) where: Base-Base interactions energy: -118.681 where: short stacking energy: -59.767 Base-Backbone interact. energy: -0.259 local terms energy: -69.910595 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -7.734 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: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -210.788183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.788183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.788183 (E_RNA) where: Base-Base interactions energy: -138.496 where: short stacking energy: -60.932 Base-Backbone interact. energy: -0.667 local terms energy: -71.625545 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -4.481 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: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -164.007584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.007584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.007584 (E_RNA) where: Base-Base interactions energy: -91.656 where: short stacking energy: -54.797 Base-Backbone interact. energy: -1.527 local terms energy: -70.823862 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -12.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -174.414223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.414223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.414223 (E_RNA) where: Base-Base interactions energy: -110.051 where: short stacking energy: -62.475 Base-Backbone interact. energy: 1.620 local terms energy: -65.983162 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -11.638 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -4.998 tors. eta vs tors. theta energy: -17.676 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: 7 Temperature: 1.100000 Total energy: -116.061320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.061320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.061320 (E_RNA) where: Base-Base interactions energy: -45.896 where: short stacking energy: -44.325 Base-Backbone interact. energy: -0.027 local terms energy: -70.138740 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -9.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -135.117671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.117671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.117671 (E_RNA) where: Base-Base interactions energy: -77.104 where: short stacking energy: -39.388 Base-Backbone interact. energy: -0.072 local terms energy: -57.941467 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -3.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -110.183709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.183709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.183709 (E_RNA) where: Base-Base interactions energy: -50.304 where: short stacking energy: -43.870 Base-Backbone interact. energy: -0.145 local terms energy: -59.734017 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -8.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -102.970617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.970617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.970617 (E_RNA) where: Base-Base interactions energy: -47.978 where: short stacking energy: -36.953 Base-Backbone interact. energy: -0.118 local terms energy: -54.875129 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -6.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -79.359213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.359213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.359213 (E_RNA) where: Base-Base interactions energy: -30.726 where: short stacking energy: -14.519 Base-Backbone interact. energy: -0.193 local terms energy: -48.440211 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -7.581 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -3.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -82.620456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.620456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.620456 (E_RNA) where: Base-Base interactions energy: -38.760 where: short stacking energy: -33.570 Base-Backbone interact. energy: -0.346 local terms energy: -43.514402 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -10.726 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -3.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -200.895268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.895268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.895268 (E_RNA) where: Base-Base interactions energy: -132.090 where: short stacking energy: -61.824 Base-Backbone interact. energy: -0.171 local terms energy: -68.634596 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -11.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -187.702558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.702558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.702558 (E_RNA) where: Base-Base interactions energy: -123.187 where: short stacking energy: -63.435 Base-Backbone interact. energy: 0.509 local terms energy: -65.023691 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -165.613398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.613398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.613398 (E_RNA) where: Base-Base interactions energy: -92.941 where: short stacking energy: -54.203 Base-Backbone interact. energy: -0.013 local terms energy: -72.659734 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -180.894210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.894210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.894210 (E_RNA) where: Base-Base interactions energy: -107.340 where: short stacking energy: -56.204 Base-Backbone interact. energy: -0.000 local terms energy: -73.553366 where: bonds (distance) C4'-P energy: -11.766 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -14.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -160.955327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.955327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.955327 (E_RNA) where: Base-Base interactions energy: -96.060 where: short stacking energy: -53.614 Base-Backbone interact. energy: -0.067 local terms energy: -64.827806 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -11.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -100.224762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.224762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.224762 (E_RNA) where: Base-Base interactions energy: -38.152 where: short stacking energy: -33.362 Base-Backbone interact. energy: 0.580 local terms energy: -62.653386 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -8.218 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: 2 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -97.110841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.110841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.110841 (E_RNA) where: Base-Base interactions energy: -36.893 where: short stacking energy: -26.218 Base-Backbone interact. energy: -0.412 local terms energy: -59.806550 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -5.643 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: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -89.375472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.375472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.375472 (E_RNA) where: Base-Base interactions energy: -35.179 where: short stacking energy: -25.341 Base-Backbone interact. energy: -0.142 local terms energy: -54.053801 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -9.569 flat angles P-C4'-P energy: -8.628 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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -83.277297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.277297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.277297 (E_RNA) where: Base-Base interactions energy: -39.193 where: short stacking energy: -23.476 Base-Backbone interact. energy: -0.734 local terms energy: -43.350069 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -6.184 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: 2.461 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: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -76.429767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.429767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.429767 (E_RNA) where: Base-Base interactions energy: -32.835 where: short stacking energy: -22.620 Base-Backbone interact. energy: -0.553 local terms energy: -43.042475 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -12.490 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -4.915 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: 9 Temperature: 0.900000 Total energy: -203.875983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.875983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.875983 (E_RNA) where: Base-Base interactions energy: -128.704 where: short stacking energy: -63.499 Base-Backbone interact. energy: -0.041 local terms energy: -75.130778 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -13.008 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: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -173.562676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.562676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.562676 (E_RNA) where: Base-Base interactions energy: -100.715 where: short stacking energy: -64.703 Base-Backbone interact. energy: 1.041 local terms energy: -73.888471 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -12.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -208.329421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.329421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.329421 (E_RNA) where: Base-Base interactions energy: -131.780 where: short stacking energy: -55.576 Base-Backbone interact. energy: -0.647 local terms energy: -75.901879 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -11.915 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: 9 Temperature: 1.050000 Total energy: -173.271796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.271796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.271796 (E_RNA) where: Base-Base interactions energy: -101.927 where: short stacking energy: -57.262 Base-Backbone interact. energy: -0.095 local terms energy: -71.249310 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -11.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -209.507734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.507734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.507734 (E_RNA) where: Base-Base interactions energy: -142.078 where: short stacking energy: -67.099 Base-Backbone interact. energy: -1.186 local terms energy: -66.243925 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -98.260433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.260433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.260433 (E_RNA) where: Base-Base interactions energy: -41.800 where: short stacking energy: -37.364 Base-Backbone interact. energy: -0.525 local terms energy: -55.934495 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -115.268561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.268561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.268561 (E_RNA) where: Base-Base interactions energy: -52.763 where: short stacking energy: -32.254 Base-Backbone interact. energy: -2.474 local terms energy: -60.032161 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -11.489 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -5.660 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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -86.354094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.354094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.354094 (E_RNA) where: Base-Base interactions energy: -33.944 where: short stacking energy: -31.241 Base-Backbone interact. energy: -0.582 local terms energy: -51.827631 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -1.648 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: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -91.703439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.703439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.703439 (E_RNA) where: Base-Base interactions energy: -50.680 where: short stacking energy: -39.627 Base-Backbone interact. energy: 0.274 local terms energy: -41.296766 where: bonds (distance) C4'-P energy: -7.308 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -5.513 flat angles P-C4'-P energy: -7.191 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: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -77.887931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.887931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.887931 (E_RNA) where: Base-Base interactions energy: -25.798 where: short stacking energy: -25.798 Base-Backbone interact. energy: -0.563 local terms energy: -51.526593 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -2.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -225.183115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.183115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.183115 (E_RNA) where: Base-Base interactions energy: -150.685 where: short stacking energy: -69.210 Base-Backbone interact. energy: -0.589 local terms energy: -73.908500 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -9.220 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: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -173.358060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.358060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.358060 (E_RNA) where: Base-Base interactions energy: -96.770 where: short stacking energy: -58.541 Base-Backbone interact. energy: -0.068 local terms energy: -76.520071 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -13.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -188.706063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.706063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.706063 (E_RNA) where: Base-Base interactions energy: -123.842 where: short stacking energy: -59.117 Base-Backbone interact. energy: -0.420 local terms energy: -64.443432 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -10.286 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: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -167.874728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.874728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.874728 (E_RNA) where: Base-Base interactions energy: -101.060 where: short stacking energy: -51.981 Base-Backbone interact. energy: -0.015 local terms energy: -66.800037 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -16.195 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: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -209.335994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.335994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.335994 (E_RNA) where: Base-Base interactions energy: -137.040 where: short stacking energy: -65.262 Base-Backbone interact. energy: -0.061 local terms energy: -72.235363 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -19.603 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: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -110.361818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.361818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.361818 (E_RNA) where: Base-Base interactions energy: -44.754 where: short stacking energy: -44.084 Base-Backbone interact. energy: -0.005 local terms energy: -65.603070 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -10.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -100.151140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.151140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.151140 (E_RNA) where: Base-Base interactions energy: -44.981 where: short stacking energy: -33.023 Base-Backbone interact. energy: -0.251 local terms energy: -54.919119 where: bonds (distance) C4'-P energy: -11.207 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -10.191 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -85.715449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.715449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.715449 (E_RNA) where: Base-Base interactions energy: -37.670 where: short stacking energy: -33.793 Base-Backbone interact. energy: -0.254 local terms energy: -47.791987 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -9.216 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -2.827 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: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -91.160600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.160600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.160600 (E_RNA) where: Base-Base interactions energy: -37.289 where: short stacking energy: -37.289 Base-Backbone interact. energy: 1.017 local terms energy: -54.888642 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -11.860 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -79.815903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.815903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.815903 (E_RNA) where: Base-Base interactions energy: -21.886 where: short stacking energy: -21.886 Base-Backbone interact. energy: 1.246 local terms energy: -59.175914 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -216.942572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.942572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.942572 (E_RNA) where: Base-Base interactions energy: -140.559 where: short stacking energy: -58.316 Base-Backbone interact. energy: -0.690 local terms energy: -75.692649 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -18.488 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: 11 Temperature: 0.950000 Total energy: -195.310450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.310450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.310450 (E_RNA) where: Base-Base interactions energy: -130.958 where: short stacking energy: -63.329 Base-Backbone interact. energy: -0.102 local terms energy: -64.250229 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -9.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -156.400532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.400532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.400532 (E_RNA) where: Base-Base interactions energy: -95.158 where: short stacking energy: -59.324 Base-Backbone interact. energy: -0.430 local terms energy: -60.812960 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -7.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -218.507189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.507189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.507189 (E_RNA) where: Base-Base interactions energy: -143.707 where: short stacking energy: -75.426 Base-Backbone interact. energy: -0.595 local terms energy: -74.205737 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -152.463542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.463542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.463542 (E_RNA) where: Base-Base interactions energy: -91.935 where: short stacking energy: -51.275 Base-Backbone interact. energy: -0.105 local terms energy: -60.423060 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -8.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -100.985110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.985110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.985110 (E_RNA) where: Base-Base interactions energy: -45.380 where: short stacking energy: -44.434 Base-Backbone interact. energy: -0.154 local terms energy: -55.450696 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -12.674 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -10.581 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: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -95.571275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.571275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.571275 (E_RNA) where: Base-Base interactions energy: -47.407 where: short stacking energy: -37.753 Base-Backbone interact. energy: -0.055 local terms energy: -48.109206 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -7.534 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: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -129.170186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.170186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.170186 (E_RNA) where: Base-Base interactions energy: -73.675 where: short stacking energy: -50.155 Base-Backbone interact. energy: -0.572 local terms energy: -54.923099 where: bonds (distance) C4'-P energy: -10.245 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -8.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -85.392660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.392660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.392660 (E_RNA) where: Base-Base interactions energy: -23.855 where: short stacking energy: -23.855 Base-Backbone interact. energy: -0.297 local terms energy: -61.241367 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -79.546129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.546129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.546129 (E_RNA) where: Base-Base interactions energy: -41.907 where: short stacking energy: -24.611 Base-Backbone interact. energy: 0.870 local terms energy: -38.509510 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: 1.968 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: 3.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -225.177314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.177314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.177314 (E_RNA) where: Base-Base interactions energy: -151.886 where: short stacking energy: -68.655 Base-Backbone interact. energy: -0.096 local terms energy: -73.195140 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -8.703 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: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -201.186424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.186424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.186424 (E_RNA) where: Base-Base interactions energy: -134.519 where: short stacking energy: -66.336 Base-Backbone interact. energy: -0.739 local terms energy: -65.928446 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -15.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -216.368688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.368688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.368688 (E_RNA) where: Base-Base interactions energy: -138.337 where: short stacking energy: -63.645 Base-Backbone interact. energy: -0.788 local terms energy: -77.243727 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -163.678880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.678880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.678880 (E_RNA) where: Base-Base interactions energy: -101.645 where: short stacking energy: -50.919 Base-Backbone interact. energy: -0.976 local terms energy: -61.058404 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -7.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -108.031493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.031493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.031493 (E_RNA) where: Base-Base interactions energy: -49.318 where: short stacking energy: -49.318 Base-Backbone interact. energy: -0.029 local terms energy: -58.684924 where: bonds (distance) C4'-P energy: -12.013 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -154.630890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.630890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.630890 (E_RNA) where: Base-Base interactions energy: -90.233 where: short stacking energy: -54.598 Base-Backbone interact. energy: -0.882 local terms energy: -63.515605 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -10.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -147.388686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.388686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.388686 (E_RNA) where: Base-Base interactions energy: -84.017 where: short stacking energy: -55.951 Base-Backbone interact. energy: -1.162 local terms energy: -62.209520 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -9.679 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: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -97.275646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.275646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.275646 (E_RNA) where: Base-Base interactions energy: -49.007 where: short stacking energy: -31.575 Base-Backbone interact. energy: -0.363 local terms energy: -47.905292 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -5.042 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -86.144836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.144836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.144836 (E_RNA) where: Base-Base interactions energy: -29.940 where: short stacking energy: -28.267 Base-Backbone interact. energy: -0.495 local terms energy: -55.709954 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -78.822567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.822567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.822567 (E_RNA) where: Base-Base interactions energy: -42.772 where: short stacking energy: -33.470 Base-Backbone interact. energy: -0.105 local terms energy: -35.945722 where: bonds (distance) C4'-P energy: -4.965 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -7.219 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: 0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -227.083751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.083751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.083751 (E_RNA) where: Base-Base interactions energy: -150.636 where: short stacking energy: -62.194 Base-Backbone interact. energy: -0.713 local terms energy: -75.734860 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -213.806043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.806043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.806043 (E_RNA) where: Base-Base interactions energy: -138.867 where: short stacking energy: -63.500 Base-Backbone interact. energy: -0.199 local terms energy: -74.739589 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -18.241 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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -214.474881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.474881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.474881 (E_RNA) where: Base-Base interactions energy: -140.963 where: short stacking energy: -66.243 Base-Backbone interact. energy: -0.740 local terms energy: -72.771389 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -14.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -131.091179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.091179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.091179 (E_RNA) where: Base-Base interactions energy: -67.483 where: short stacking energy: -61.976 Base-Backbone interact. energy: -0.004 local terms energy: -63.604511 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -13.966 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: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -147.885208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.885208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.885208 (E_RNA) where: Base-Base interactions energy: -80.104 where: short stacking energy: -44.111 Base-Backbone interact. energy: -0.075 local terms energy: -67.705433 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -11.225 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: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -138.765752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.765752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.765752 (E_RNA) where: Base-Base interactions energy: -66.440 where: short stacking energy: -41.165 Base-Backbone interact. energy: -0.546 local terms energy: -71.780122 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -11.049 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -156.619023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.619023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.619023 (E_RNA) where: Base-Base interactions energy: -84.674 where: short stacking energy: -47.614 Base-Backbone interact. energy: -0.149 local terms energy: -71.796470 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -8.812 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: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -86.379020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.379020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.379020 (E_RNA) where: Base-Base interactions energy: -36.138 where: short stacking energy: -32.862 Base-Backbone interact. energy: -0.163 local terms energy: -50.078413 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -4.623 tors. eta vs tors. theta energy: -8.443 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: 13 Temperature: 1.300000 Total energy: -81.636683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.636683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.636683 (E_RNA) where: Base-Base interactions energy: -27.097 where: short stacking energy: -26.416 Base-Backbone interact. energy: -0.174 local terms energy: -54.365467 where: bonds (distance) C4'-P energy: -9.726 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -3.022 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: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -85.838195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.838195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.838195 (E_RNA) where: Base-Base interactions energy: -30.551 where: short stacking energy: -30.551 Base-Backbone interact. energy: -0.169 local terms energy: -55.117887 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -11.646 flat angles C4'-P-C4' energy: -10.033 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -6.532 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: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -227.621734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.621734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.621734 (E_RNA) where: Base-Base interactions energy: -151.306 where: short stacking energy: -66.018 Base-Backbone interact. energy: -0.457 local terms energy: -75.859530 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -20.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -231.370804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.370804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.370804 (E_RNA) where: Base-Base interactions energy: -150.037 where: short stacking energy: -71.882 Base-Backbone interact. energy: -0.018 local terms energy: -81.315875 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -205.033384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.033384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.033384 (E_RNA) where: Base-Base interactions energy: -133.082 where: short stacking energy: -52.796 Base-Backbone interact. energy: -0.750 local terms energy: -71.201393 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -6.914 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: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -172.534341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.534341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.534341 (E_RNA) where: Base-Base interactions energy: -111.261 where: short stacking energy: -47.942 Base-Backbone interact. energy: -1.668 local terms energy: -59.605970 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -7.797 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: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -152.130237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.130237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.130237 (E_RNA) where: Base-Base interactions energy: -90.006 where: short stacking energy: -49.413 Base-Backbone interact. energy: -0.129 local terms energy: -61.995612 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -5.260 tors. eta vs tors. theta energy: -11.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -119.303787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.303787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.303787 (E_RNA) where: Base-Base interactions energy: -69.882 where: short stacking energy: -30.478 Base-Backbone interact. energy: -0.623 local terms energy: -48.798596 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -0.796 tors. eta vs tors. theta energy: -1.490 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: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -114.537358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.537358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.537358 (E_RNA) where: Base-Base interactions energy: -50.658 where: short stacking energy: -37.356 Base-Backbone interact. energy: 0.294 local terms energy: -64.173633 where: bonds (distance) C4'-P energy: -8.235 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -11.662 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: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -95.351985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.351985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.351985 (E_RNA) where: Base-Base interactions energy: -43.828 where: short stacking energy: -31.987 Base-Backbone interact. energy: -0.162 local terms energy: -51.361464 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -9.357 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -3.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -82.705654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.705654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.705654 (E_RNA) where: Base-Base interactions energy: -33.221 where: short stacking energy: -29.817 Base-Backbone interact. energy: -0.288 local terms energy: -49.195935 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: 0.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -98.827499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.827499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.827499 (E_RNA) where: Base-Base interactions energy: -45.621 where: short stacking energy: -38.057 Base-Backbone interact. energy: -0.496 local terms energy: -52.710362 where: bonds (distance) C4'-P energy: -6.452 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -226.392456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.392456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.392456 (E_RNA) where: Base-Base interactions energy: -156.577 where: short stacking energy: -70.521 Base-Backbone interact. energy: -0.790 local terms energy: -69.025323 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -11.129 flat angles P-C4'-P energy: -5.039 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -225.146714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.146714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.146714 (E_RNA) where: Base-Base interactions energy: -144.557 where: short stacking energy: -69.122 Base-Backbone interact. energy: -0.004 local terms energy: -80.585832 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -20.707 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: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -218.803676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.803676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.803676 (E_RNA) where: Base-Base interactions energy: -148.189 where: short stacking energy: -61.033 Base-Backbone interact. energy: -1.079 local terms energy: -69.535653 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -18.534 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: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -191.110216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.110216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.110216 (E_RNA) where: Base-Base interactions energy: -120.622 where: short stacking energy: -56.025 Base-Backbone interact. energy: -1.056 local terms energy: -69.432433 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -17.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -147.165839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.165839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.165839 (E_RNA) where: Base-Base interactions energy: -83.163 where: short stacking energy: -41.852 Base-Backbone interact. energy: 0.255 local terms energy: -64.258005 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -5.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -117.100112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.100112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.100112 (E_RNA) where: Base-Base interactions energy: -55.185 where: short stacking energy: -41.592 Base-Backbone interact. energy: -0.734 local terms energy: -61.180973 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -7.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -97.622450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.622450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.622450 (E_RNA) where: Base-Base interactions energy: -42.585 where: short stacking energy: -38.360 Base-Backbone interact. energy: -0.121 local terms energy: -54.915691 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -5.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -95.951178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.951178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.951178 (E_RNA) where: Base-Base interactions energy: -46.207 where: short stacking energy: -30.924 Base-Backbone interact. energy: -0.215 local terms energy: -49.528709 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -8.447 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: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -89.379656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.379656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.379656 (E_RNA) where: Base-Base interactions energy: -31.587 where: short stacking energy: -28.822 Base-Backbone interact. energy: -0.825 local terms energy: -56.967006 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -1.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -81.841510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.841510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.841510 (E_RNA) where: Base-Base interactions energy: -27.527 where: short stacking energy: -23.556 Base-Backbone interact. energy: -0.061 local terms energy: -54.252609 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -3.157 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: 16 Temperature: 0.900000 Total energy: -232.837117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.837117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.837117 (E_RNA) where: Base-Base interactions energy: -154.365 where: short stacking energy: -71.346 Base-Backbone interact. energy: -0.375 local terms energy: -78.097582 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -20.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -226.986656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.986656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.986656 (E_RNA) where: Base-Base interactions energy: -159.782 where: short stacking energy: -70.998 Base-Backbone interact. energy: -0.271 local terms energy: -66.933706 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -219.349521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.349521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.349521 (E_RNA) where: Base-Base interactions energy: -141.757 where: short stacking energy: -62.361 Base-Backbone interact. energy: -0.437 local terms energy: -77.155313 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -192.993943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.993943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.993943 (E_RNA) where: Base-Base interactions energy: -122.311 where: short stacking energy: -57.858 Base-Backbone interact. energy: -0.095 local terms energy: -70.587368 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -12.768 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: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -149.636697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.636697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.636697 (E_RNA) where: Base-Base interactions energy: -78.293 where: short stacking energy: -55.129 Base-Backbone interact. energy: 1.120 local terms energy: -72.463169 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -103.313743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.313743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.313743 (E_RNA) where: Base-Base interactions energy: -41.383 where: short stacking energy: -37.371 Base-Backbone interact. energy: 0.018 local terms energy: -61.948570 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -12.387 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: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -92.117992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.117992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.117992 (E_RNA) where: Base-Base interactions energy: -32.268 where: short stacking energy: -29.539 Base-Backbone interact. energy: -0.295 local terms energy: -59.555703 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -10.594 flat angles P-C4'-P energy: -10.906 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: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -89.074556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.074556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.074556 (E_RNA) where: Base-Base interactions energy: -41.518 where: short stacking energy: -41.518 Base-Backbone interact. energy: -0.178 local terms energy: -47.378514 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -9.851 flat angles P-C4'-P energy: -7.126 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: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -93.008151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.008151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.008151 (E_RNA) where: Base-Base interactions energy: -37.032 where: short stacking energy: -37.032 Base-Backbone interact. energy: -0.007 local terms energy: -55.969951 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -8.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -80.099955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.099955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.099955 (E_RNA) where: Base-Base interactions energy: -33.768 where: short stacking energy: -33.768 Base-Backbone interact. energy: -0.918 local terms energy: -45.413882 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -10.529 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -233.709668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.709668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.709668 (E_RNA) where: Base-Base interactions energy: -152.908 where: short stacking energy: -69.603 Base-Backbone interact. energy: -0.100 local terms energy: -80.701773 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -215.504328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.504328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.504328 (E_RNA) where: Base-Base interactions energy: -142.228 where: short stacking energy: -58.180 Base-Backbone interact. energy: 1.840 local terms energy: -75.116538 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -202.829956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.829956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.829956 (E_RNA) where: Base-Base interactions energy: -131.596 where: short stacking energy: -61.382 Base-Backbone interact. energy: -0.037 local terms energy: -71.196599 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -15.458 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: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -206.896921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.896921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.896921 (E_RNA) where: Base-Base interactions energy: -133.070 where: short stacking energy: -63.536 Base-Backbone interact. energy: -0.022 local terms energy: -73.805185 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -14.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -157.496761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.496761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.496761 (E_RNA) where: Base-Base interactions energy: -96.359 where: short stacking energy: -49.979 Base-Backbone interact. energy: -0.697 local terms energy: -60.440197 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -7.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -130.287713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.287713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.287713 (E_RNA) where: Base-Base interactions energy: -62.844 where: short stacking energy: -56.803 Base-Backbone interact. energy: -0.001 local terms energy: -67.442922 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -11.259 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: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -95.707427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.707427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.707427 (E_RNA) where: Base-Base interactions energy: -49.819 where: short stacking energy: -47.079 Base-Backbone interact. energy: -0.656 local terms energy: -45.231919 where: bonds (distance) C4'-P energy: -8.222 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -11.526 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -3.625 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: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -92.046285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.046285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.046285 (E_RNA) where: Base-Base interactions energy: -45.406 where: short stacking energy: -28.749 Base-Backbone interact. energy: -0.300 local terms energy: -46.340641 where: bonds (distance) C4'-P energy: -9.776 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: 0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -88.682123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.682123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.682123 (E_RNA) where: Base-Base interactions energy: -37.525 where: short stacking energy: -35.983 Base-Backbone interact. energy: -1.376 local terms energy: -49.781136 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -10.970 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -72.551582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.551582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.551582 (E_RNA) where: Base-Base interactions energy: -31.678 where: short stacking energy: -31.678 Base-Backbone interact. energy: 0.998 local terms energy: -41.871647 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -11.046 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: 0.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -232.496168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.496168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.496168 (E_RNA) where: Base-Base interactions energy: -157.389 where: short stacking energy: -77.575 Base-Backbone interact. energy: -0.778 local terms energy: -74.328456 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -18.119 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: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -229.667541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.667541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.667541 (E_RNA) where: Base-Base interactions energy: -150.739 where: short stacking energy: -69.013 Base-Backbone interact. energy: -1.203 local terms energy: -77.726295 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -15.740 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: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -221.191582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.191582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.191582 (E_RNA) where: Base-Base interactions energy: -143.256 where: short stacking energy: -70.893 Base-Backbone interact. energy: -0.087 local terms energy: -77.848632 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -206.418534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.418534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.418534 (E_RNA) where: Base-Base interactions energy: -139.439 where: short stacking energy: -62.714 Base-Backbone interact. energy: -0.338 local terms energy: -66.641333 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -12.188 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -154.775897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.775897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.775897 (E_RNA) where: Base-Base interactions energy: -86.765 where: short stacking energy: -43.747 Base-Backbone interact. energy: -0.164 local terms energy: -67.846844 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -4.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -93.386446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.386446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.386446 (E_RNA) where: Base-Base interactions energy: -39.782 where: short stacking energy: -36.011 Base-Backbone interact. energy: -0.125 local terms energy: -53.480157 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -2.181 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: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -91.926760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.926760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.926760 (E_RNA) where: Base-Base interactions energy: -37.181 where: short stacking energy: -34.394 Base-Backbone interact. energy: -0.044 local terms energy: -54.702031 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -6.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -92.087090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.087090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.087090 (E_RNA) where: Base-Base interactions energy: -31.571 where: short stacking energy: -28.557 Base-Backbone interact. energy: -0.479 local terms energy: -60.036713 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -91.221543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.221543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.221543 (E_RNA) where: Base-Base interactions energy: -40.286 where: short stacking energy: -35.387 Base-Backbone interact. energy: 1.928 local terms energy: -52.863870 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: 0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -98.578881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.578881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.578881 (E_RNA) where: Base-Base interactions energy: -50.002 where: short stacking energy: -30.832 Base-Backbone interact. energy: -0.003 local terms energy: -48.573448 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -0.733 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: 19 Temperature: 0.900000 Total energy: -235.363445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.363445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.363445 (E_RNA) where: Base-Base interactions energy: -150.227 where: short stacking energy: -68.810 Base-Backbone interact. energy: -0.397 local terms energy: -84.740043 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -14.011 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: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -227.476031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.476031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.476031 (E_RNA) where: Base-Base interactions energy: -146.729 where: short stacking energy: -67.448 Base-Backbone interact. energy: -0.879 local terms energy: -79.867500 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -16.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -218.633014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.633014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.633014 (E_RNA) where: Base-Base interactions energy: -150.745 where: short stacking energy: -65.578 Base-Backbone interact. energy: -0.395 local terms energy: -67.492850 where: bonds (distance) C4'-P energy: -10.060 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -19.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -197.199082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.199082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.199082 (E_RNA) where: Base-Base interactions energy: -126.436 where: short stacking energy: -58.713 Base-Backbone interact. energy: 1.145 local terms energy: -71.908694 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -11.487 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -143.223139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.223139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.223139 (E_RNA) where: Base-Base interactions energy: -86.347 where: short stacking energy: -49.567 Base-Backbone interact. energy: -0.159 local terms energy: -56.717203 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -7.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -124.140118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.140118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.140118 (E_RNA) where: Base-Base interactions energy: -62.374 where: short stacking energy: -45.229 Base-Backbone interact. energy: -0.178 local terms energy: -61.588744 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -8.452 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: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -103.088047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.088047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.088047 (E_RNA) where: Base-Base interactions energy: -44.711 where: short stacking energy: -44.106 Base-Backbone interact. energy: -0.164 local terms energy: -58.213434 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -12.364 flat angles P-C4'-P energy: -4.135 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: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -102.900558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.900558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.900558 (E_RNA) where: Base-Base interactions energy: -43.824 where: short stacking energy: -31.179 Base-Backbone interact. energy: -0.876 local terms energy: -58.200718 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -12.313 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -8.313 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: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -87.167478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.167478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.167478 (E_RNA) where: Base-Base interactions energy: -38.344 where: short stacking energy: -38.344 Base-Backbone interact. energy: 0.102 local terms energy: -48.926017 where: bonds (distance) C4'-P energy: -7.861 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -4.085 tors. eta vs tors. theta energy: -4.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -131.355651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.355651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.355651 (E_RNA) where: Base-Base interactions energy: -72.505 where: short stacking energy: -27.012 Base-Backbone interact. energy: -0.464 local terms energy: -58.387275 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -216.244819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.244819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.244819 (E_RNA) where: Base-Base interactions energy: -143.000 where: short stacking energy: -57.045 Base-Backbone interact. energy: 0.372 local terms energy: -73.616000 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -14.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -229.900216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.900216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.900216 (E_RNA) where: Base-Base interactions energy: -153.465 where: short stacking energy: -64.420 Base-Backbone interact. energy: -0.842 local terms energy: -75.593088 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -216.841092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.841092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.841092 (E_RNA) where: Base-Base interactions energy: -146.610 where: short stacking energy: -70.200 Base-Backbone interact. energy: -0.175 local terms energy: -70.056417 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -15.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -215.340079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.340079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.340079 (E_RNA) where: Base-Base interactions energy: -144.356 where: short stacking energy: -68.073 Base-Backbone interact. energy: -0.962 local terms energy: -70.022453 where: bonds (distance) C4'-P energy: -9.783 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -17.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -150.901332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.901332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.901332 (E_RNA) where: Base-Base interactions energy: -81.243 where: short stacking energy: -41.099 Base-Backbone interact. energy: -0.355 local terms energy: -69.303623 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -9.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -108.769665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.769665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.769665 (E_RNA) where: Base-Base interactions energy: -63.401 where: short stacking energy: -45.261 Base-Backbone interact. energy: -0.223 local terms energy: -45.145308 where: bonds (distance) C4'-P energy: -10.433 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -3.031 tors. eta vs tors. theta energy: -1.695 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: 20 Temperature: 1.200000 Total energy: -104.055102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.055102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.055102 (E_RNA) where: Base-Base interactions energy: -46.963 where: short stacking energy: -38.664 Base-Backbone interact. energy: -0.733 local terms energy: -56.359246 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -4.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -98.284987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.284987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.284987 (E_RNA) where: Base-Base interactions energy: -43.730 where: short stacking energy: -42.301 Base-Backbone interact. energy: -0.063 local terms energy: -54.492426 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -4.973 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -109.210299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.210299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.210299 (E_RNA) where: Base-Base interactions energy: -57.144 where: short stacking energy: -32.919 Base-Backbone interact. energy: 0.801 local terms energy: -52.867149 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -77.237842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.237842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.237842 (E_RNA) where: Base-Base interactions energy: -24.073 where: short stacking energy: -22.086 Base-Backbone interact. energy: -0.291 local terms energy: -52.873840 where: bonds (distance) C4'-P energy: -10.413 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: 0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -224.991214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.991214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.991214 (E_RNA) where: Base-Base interactions energy: -147.129 where: short stacking energy: -59.136 Base-Backbone interact. energy: -0.960 local terms energy: -76.902377 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -15.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -233.036249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.036249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.036249 (E_RNA) where: Base-Base interactions energy: -158.019 where: short stacking energy: -75.492 Base-Backbone interact. energy: -0.006 local terms energy: -75.010550 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -193.277926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.277926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.277926 (E_RNA) where: Base-Base interactions energy: -117.293 where: short stacking energy: -53.582 Base-Backbone interact. energy: -1.213 local terms energy: -74.772329 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -233.610439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.610439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.610439 (E_RNA) where: Base-Base interactions energy: -156.274 where: short stacking energy: -75.940 Base-Backbone interact. energy: -0.009 local terms energy: -77.327918 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -154.525477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.525477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.525477 (E_RNA) where: Base-Base interactions energy: -86.167 where: short stacking energy: -51.580 Base-Backbone interact. energy: 0.206 local terms energy: -68.564629 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -9.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -102.663476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.663476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.663476 (E_RNA) where: Base-Base interactions energy: -40.998 where: short stacking energy: -40.998 Base-Backbone interact. energy: -0.209 local terms energy: -61.456477 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -8.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -99.259054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.259054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.259054 (E_RNA) where: Base-Base interactions energy: -43.641 where: short stacking energy: -43.641 Base-Backbone interact. energy: -0.309 local terms energy: -55.309170 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -10.208 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -7.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -92.313974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.313974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.313974 (E_RNA) where: Base-Base interactions energy: -34.553 where: short stacking energy: -32.437 Base-Backbone interact. energy: -1.321 local terms energy: -56.440297 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -4.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -104.804604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.804604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.804604 (E_RNA) where: Base-Base interactions energy: -45.465 where: short stacking energy: -34.651 Base-Backbone interact. energy: 0.860 local terms energy: -60.199444 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: -3.767 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: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -74.798221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.798221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.798221 (E_RNA) where: Base-Base interactions energy: -25.823 where: short stacking energy: -13.105 Base-Backbone interact. energy: -0.202 local terms energy: -48.773666 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -11.845 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: 1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -238.086740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.086740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.086740 (E_RNA) where: Base-Base interactions energy: -159.603 where: short stacking energy: -76.946 Base-Backbone interact. energy: -0.001 local terms energy: -78.482553 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -227.890035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.890035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.890035 (E_RNA) where: Base-Base interactions energy: -154.545 where: short stacking energy: -72.335 Base-Backbone interact. energy: 0.089 local terms energy: -73.434217 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -17.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -225.172522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.172522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.172522 (E_RNA) where: Base-Base interactions energy: -146.976 where: short stacking energy: -66.776 Base-Backbone interact. energy: -0.035 local terms energy: -78.160930 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -201.007622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.007622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.007622 (E_RNA) where: Base-Base interactions energy: -124.841 where: short stacking energy: -56.978 Base-Backbone interact. energy: 0.233 local terms energy: -76.399014 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -157.870936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.870936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.870936 (E_RNA) where: Base-Base interactions energy: -94.807 where: short stacking energy: -55.231 Base-Backbone interact. energy: -1.346 local terms energy: -61.718658 where: bonds (distance) C4'-P energy: -8.403 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -9.933 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: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -106.479705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.479705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.479705 (E_RNA) where: Base-Base interactions energy: -39.482 where: short stacking energy: -39.482 Base-Backbone interact. energy: -0.030 local terms energy: -66.967382 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -11.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -90.169592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.169592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.169592 (E_RNA) where: Base-Base interactions energy: -39.535 where: short stacking energy: -18.539 Base-Backbone interact. energy: -0.244 local terms energy: -50.390081 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -6.434 tors. eta vs tors. theta energy: 0.529 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: 22 Temperature: 1.250000 Total energy: -106.296044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.296044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.296044 (E_RNA) where: Base-Base interactions energy: -47.655 where: short stacking energy: -39.796 Base-Backbone interact. energy: 0.858 local terms energy: -59.499205 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -10.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -92.523037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.523037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.523037 (E_RNA) where: Base-Base interactions energy: -38.513 where: short stacking energy: -26.188 Base-Backbone interact. energy: -0.184 local terms energy: -53.826953 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -10.415 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -1.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -81.223729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.223729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.223729 (E_RNA) where: Base-Base interactions energy: -30.872 where: short stacking energy: -26.512 Base-Backbone interact. energy: 0.896 local terms energy: -51.247765 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -3.839 tors. eta vs tors. theta energy: -3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -226.373749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.373749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.373749 (E_RNA) where: Base-Base interactions energy: -146.399 where: short stacking energy: -60.394 Base-Backbone interact. energy: -0.071 local terms energy: -79.902891 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -230.804590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.804590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.804590 (E_RNA) where: Base-Base interactions energy: -148.047 where: short stacking energy: -63.435 Base-Backbone interact. energy: -0.010 local terms energy: -82.747698 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -11.258 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: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -223.167218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.167218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.167218 (E_RNA) where: Base-Base interactions energy: -148.688 where: short stacking energy: -65.733 Base-Backbone interact. energy: -0.295 local terms energy: -74.184499 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -13.054 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: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -156.093720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.093720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.093720 (E_RNA) where: Base-Base interactions energy: -90.660 where: short stacking energy: -57.280 Base-Backbone interact. energy: -0.006 local terms energy: -65.427512 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -11.317 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -15.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -165.018870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.018870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.018870 (E_RNA) where: Base-Base interactions energy: -106.998 where: short stacking energy: -48.679 Base-Backbone interact. energy: -0.219 local terms energy: -57.802044 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -11.630 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -8.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -121.934901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.934901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.934901 (E_RNA) where: Base-Base interactions energy: -67.036 where: short stacking energy: -27.530 Base-Backbone interact. energy: -0.189 local terms energy: -54.709663 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -12.984 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -8.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -96.117033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.117033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.117033 (E_RNA) where: Base-Base interactions energy: -34.760 where: short stacking energy: -30.085 Base-Backbone interact. energy: -0.307 local terms energy: -61.050045 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -90.101362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.101362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.101362 (E_RNA) where: Base-Base interactions energy: -31.501 where: short stacking energy: -31.801 Base-Backbone interact. energy: -0.127 local terms energy: -58.473083 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -11.339 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -86.239312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.239312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.239312 (E_RNA) where: Base-Base interactions energy: -31.340 where: short stacking energy: -29.471 Base-Backbone interact. energy: -0.463 local terms energy: -54.436759 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -4.974 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: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -79.134023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.134023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.134023 (E_RNA) where: Base-Base interactions energy: -32.524 where: short stacking energy: -32.524 Base-Backbone interact. energy: -0.109 local terms energy: -46.501369 where: bonds (distance) C4'-P energy: -9.021 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: 0.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -234.560340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.560340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.560340 (E_RNA) where: Base-Base interactions energy: -150.758 where: short stacking energy: -75.196 Base-Backbone interact. energy: -0.004 local terms energy: -83.799071 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -20.462 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: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -225.773705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.773705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.773705 (E_RNA) where: Base-Base interactions energy: -154.752 where: short stacking energy: -74.903 Base-Backbone interact. energy: 2.256 local terms energy: -73.277347 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -18.797 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: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -226.565799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.565799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.565799 (E_RNA) where: Base-Base interactions energy: -148.711 where: short stacking energy: -61.507 Base-Backbone interact. energy: -0.616 local terms energy: -77.239349 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -19.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -182.378750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.378750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.378750 (E_RNA) where: Base-Base interactions energy: -111.412 where: short stacking energy: -54.067 Base-Backbone interact. energy: -1.167 local terms energy: -69.799319 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -169.229495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.229495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.229495 (E_RNA) where: Base-Base interactions energy: -99.241 where: short stacking energy: -57.995 Base-Backbone interact. energy: -1.107 local terms energy: -68.882359 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -14.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -98.924453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.924453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.924453 (E_RNA) where: Base-Base interactions energy: -37.895 where: short stacking energy: -37.076 Base-Backbone interact. energy: -0.738 local terms energy: -60.292158 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -7.789 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: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -100.935166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.935166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.935166 (E_RNA) where: Base-Base interactions energy: -38.044 where: short stacking energy: -36.629 Base-Backbone interact. energy: -0.302 local terms energy: -62.589774 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -90.985781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.985781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.985781 (E_RNA) where: Base-Base interactions energy: -38.599 where: short stacking energy: -30.581 Base-Backbone interact. energy: -0.187 local terms energy: -52.200336 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -11.467 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -3.167 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: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -82.462667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.462667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.462667 (E_RNA) where: Base-Base interactions energy: -34.738 where: short stacking energy: -21.810 Base-Backbone interact. energy: -0.127 local terms energy: -47.598065 where: bonds (distance) C4'-P energy: -9.096 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -4.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -97.897031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.897031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.897031 (E_RNA) where: Base-Base interactions energy: -44.214 where: short stacking energy: -44.214 Base-Backbone interact. energy: -0.094 local terms energy: -53.589393 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -10.713 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -231.777267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.777267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.777267 (E_RNA) where: Base-Base interactions energy: -151.118 where: short stacking energy: -69.226 Base-Backbone interact. energy: -0.393 local terms energy: -80.266459 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -225.839771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.839771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.839771 (E_RNA) where: Base-Base interactions energy: -147.148 where: short stacking energy: -66.983 Base-Backbone interact. energy: -0.001 local terms energy: -78.691082 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -20.089 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: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -223.137236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.137236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.137236 (E_RNA) where: Base-Base interactions energy: -151.024 where: short stacking energy: -67.799 Base-Backbone interact. energy: -1.143 local terms energy: -70.970483 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -6.483 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: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -156.216040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.216040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.216040 (E_RNA) where: Base-Base interactions energy: -86.749 where: short stacking energy: -53.504 Base-Backbone interact. energy: -0.138 local terms energy: -69.329352 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -150.977005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.977005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.977005 (E_RNA) where: Base-Base interactions energy: -92.232 where: short stacking energy: -55.770 Base-Backbone interact. energy: -0.060 local terms energy: -58.685137 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -7.197 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: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -101.916209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.916209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.916209 (E_RNA) where: Base-Base interactions energy: -47.283 where: short stacking energy: -26.799 Base-Backbone interact. energy: -0.083 local terms energy: -54.550195 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -7.056 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: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -91.684723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.684723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.684723 (E_RNA) where: Base-Base interactions energy: -36.347 where: short stacking energy: -34.637 Base-Backbone interact. energy: -0.254 local terms energy: -55.083958 where: bonds (distance) C4'-P energy: -11.029 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -12.406 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -100.696390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.696390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.696390 (E_RNA) where: Base-Base interactions energy: -39.290 where: short stacking energy: -31.270 Base-Backbone interact. energy: -0.177 local terms energy: -61.229751 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -11.576 flat angles P-C4'-P energy: -11.302 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: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -78.552934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.552934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.552934 (E_RNA) where: Base-Base interactions energy: -29.981 where: short stacking energy: -29.981 Base-Backbone interact. energy: -0.087 local terms energy: -48.485227 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -11.524 flat angles C4'-P-C4' energy: -10.821 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -85.273753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.273753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.273753 (E_RNA) where: Base-Base interactions energy: -25.378 where: short stacking energy: -25.378 Base-Backbone interact. energy: -0.278 local terms energy: -59.617890 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -234.678937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.678937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.678937 (E_RNA) where: Base-Base interactions energy: -151.416 where: short stacking energy: -67.470 Base-Backbone interact. energy: -0.108 local terms energy: -83.154912 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -224.780105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.780105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.780105 (E_RNA) where: Base-Base interactions energy: -148.135 where: short stacking energy: -72.385 Base-Backbone interact. energy: -0.001 local terms energy: -76.644036 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -9.378 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: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -218.869774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.869774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.869774 (E_RNA) where: Base-Base interactions energy: -149.511 where: short stacking energy: -62.093 Base-Backbone interact. energy: -0.041 local terms energy: -69.317213 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -177.491722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.491722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.491722 (E_RNA) where: Base-Base interactions energy: -116.937 where: short stacking energy: -59.663 Base-Backbone interact. energy: -0.252 local terms energy: -60.303566 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -10.004 flat angles P-C4'-P energy: -4.109 tors. eta vs tors. theta energy: -14.195 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: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -148.467963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.467963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.467963 (E_RNA) where: Base-Base interactions energy: -79.498 where: short stacking energy: -48.150 Base-Backbone interact. energy: -0.046 local terms energy: -68.923952 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -103.862071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.862071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.862071 (E_RNA) where: Base-Base interactions energy: -44.092 where: short stacking energy: -41.691 Base-Backbone interact. energy: -0.070 local terms energy: -59.700292 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -6.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -96.595541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.595541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.595541 (E_RNA) where: Base-Base interactions energy: -45.107 where: short stacking energy: -39.963 Base-Backbone interact. energy: -0.343 local terms energy: -51.146196 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -5.071 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: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -91.902648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.902648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.902648 (E_RNA) where: Base-Base interactions energy: -35.951 where: short stacking energy: -36.272 Base-Backbone interact. energy: -1.222 local terms energy: -54.729244 where: bonds (distance) C4'-P energy: -10.190 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -5.436 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: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -94.532003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.532003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.532003 (E_RNA) where: Base-Base interactions energy: -29.844 where: short stacking energy: -29.844 Base-Backbone interact. energy: -0.018 local terms energy: -64.670489 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -81.530727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.530727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.530727 (E_RNA) where: Base-Base interactions energy: -31.566 where: short stacking energy: -22.768 Base-Backbone interact. energy: 0.884 local terms energy: -50.848764 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -12.133 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -239.247508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.247508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.247508 (E_RNA) where: Base-Base interactions energy: -160.796 where: short stacking energy: -74.607 Base-Backbone interact. energy: -0.082 local terms energy: -78.370133 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -223.236030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.236030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.236030 (E_RNA) where: Base-Base interactions energy: -150.225 where: short stacking energy: -56.098 Base-Backbone interact. energy: -0.631 local terms energy: -72.380638 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -14.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -221.049763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.049763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.049763 (E_RNA) where: Base-Base interactions energy: -142.656 where: short stacking energy: -74.112 Base-Backbone interact. energy: -0.122 local terms energy: -78.271520 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -195.122576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.122576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.122576 (E_RNA) where: Base-Base interactions energy: -125.301 where: short stacking energy: -65.760 Base-Backbone interact. energy: -0.492 local terms energy: -69.329320 where: bonds (distance) C4'-P energy: -9.470 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -16.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -146.373796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.373796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.373796 (E_RNA) where: Base-Base interactions energy: -85.295 where: short stacking energy: -50.977 Base-Backbone interact. energy: -0.001 local terms energy: -61.077998 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -10.694 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -106.455457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.455457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.455457 (E_RNA) where: Base-Base interactions energy: -48.129 where: short stacking energy: -33.888 Base-Backbone interact. energy: -0.083 local terms energy: -58.243210 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -9.511 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -8.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -96.207080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.207080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.207080 (E_RNA) where: Base-Base interactions energy: -39.747 where: short stacking energy: -39.747 Base-Backbone interact. energy: -0.215 local terms energy: -56.245615 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -10.062 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -7.808 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: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -95.788988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.788988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.788988 (E_RNA) where: Base-Base interactions energy: -38.092 where: short stacking energy: -38.092 Base-Backbone interact. energy: -0.071 local terms energy: -57.626102 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -4.541 tors. eta vs tors. theta energy: -10.651 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: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -90.776481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.776481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.776481 (E_RNA) where: Base-Base interactions energy: -31.158 where: short stacking energy: -25.935 Base-Backbone interact. energy: -0.190 local terms energy: -59.428811 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -5.347 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: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -94.678695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.678695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.678695 (E_RNA) where: Base-Base interactions energy: -45.300 where: short stacking energy: -34.192 Base-Backbone interact. energy: -0.067 local terms energy: -49.312248 where: bonds (distance) C4'-P energy: -10.962 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -8.117 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -1.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -229.467938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.467938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.467938 (E_RNA) where: Base-Base interactions energy: -157.413 where: short stacking energy: -63.837 Base-Backbone interact. energy: -0.351 local terms energy: -71.703691 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -229.813615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.813615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.813615 (E_RNA) where: Base-Base interactions energy: -149.856 where: short stacking energy: -69.938 Base-Backbone interact. energy: -0.000 local terms energy: -79.957518 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -10.767 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: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -225.088262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.088262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.088262 (E_RNA) where: Base-Base interactions energy: -141.448 where: short stacking energy: -67.506 Base-Backbone interact. energy: -0.016 local terms energy: -83.623633 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -11.764 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: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -177.782033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.782033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.782033 (E_RNA) where: Base-Base interactions energy: -117.916 where: short stacking energy: -56.320 Base-Backbone interact. energy: -0.243 local terms energy: -59.623397 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -9.397 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -11.233 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: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -103.966141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.966141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.966141 (E_RNA) where: Base-Base interactions energy: -49.174 where: short stacking energy: -43.965 Base-Backbone interact. energy: 0.659 local terms energy: -55.451892 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -4.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -155.147897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.147897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.147897 (E_RNA) where: Base-Base interactions energy: -90.435 where: short stacking energy: -48.280 Base-Backbone interact. energy: -1.170 local terms energy: -63.543469 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -94.314414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.314414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.314414 (E_RNA) where: Base-Base interactions energy: -31.558 where: short stacking energy: -31.558 Base-Backbone interact. energy: -0.102 local terms energy: -62.654084 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -1.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -94.519397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.519397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.519397 (E_RNA) where: Base-Base interactions energy: -43.487 where: short stacking energy: -36.597 Base-Backbone interact. energy: 1.928 local terms energy: -52.960456 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -10.077 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -84.691828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.691828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.691828 (E_RNA) where: Base-Base interactions energy: -35.028 where: short stacking energy: -33.096 Base-Backbone interact. energy: -0.135 local terms energy: -49.528346 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -3.515 tors. eta vs tors. theta energy: -5.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -84.823911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.823911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.823911 (E_RNA) where: Base-Base interactions energy: -25.950 where: short stacking energy: -25.950 Base-Backbone interact. energy: -0.970 local terms energy: -57.904404 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -7.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -226.386971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.386971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.386971 (E_RNA) where: Base-Base interactions energy: -148.917 where: short stacking energy: -62.420 Base-Backbone interact. energy: -0.421 local terms energy: -77.049026 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -229.985876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.985876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.985876 (E_RNA) where: Base-Base interactions energy: -149.129 where: short stacking energy: -74.628 Base-Backbone interact. energy: -0.007 local terms energy: -80.850222 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -21.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -224.586889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.586889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.586889 (E_RNA) where: Base-Base interactions energy: -141.148 where: short stacking energy: -71.439 Base-Backbone interact. energy: -0.001 local terms energy: -83.438442 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -172.850481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.850481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.850481 (E_RNA) where: Base-Base interactions energy: -108.744 where: short stacking energy: -56.475 Base-Backbone interact. energy: 0.240 local terms energy: -64.346729 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -13.516 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -11.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -119.099616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.099616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.099616 (E_RNA) where: Base-Base interactions energy: -59.256 where: short stacking energy: -41.209 Base-Backbone interact. energy: -0.064 local terms energy: -59.778666 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -146.740837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.740837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.740837 (E_RNA) where: Base-Base interactions energy: -90.795 where: short stacking energy: -57.711 Base-Backbone interact. energy: -0.416 local terms energy: -55.529725 where: bonds (distance) C4'-P energy: -8.011 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -11.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -103.326698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.326698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.326698 (E_RNA) where: Base-Base interactions energy: -49.796 where: short stacking energy: -22.955 Base-Backbone interact. energy: -0.103 local terms energy: -53.427006 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -3.231 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: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -95.981441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.981441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.981441 (E_RNA) where: Base-Base interactions energy: -38.715 where: short stacking energy: -26.741 Base-Backbone interact. energy: -0.183 local terms energy: -57.083708 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -10.461 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -94.243256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.243256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.243256 (E_RNA) where: Base-Base interactions energy: -39.819 where: short stacking energy: -29.010 Base-Backbone interact. energy: -0.413 local terms energy: -54.011237 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -1.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -81.356192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.356192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.356192 (E_RNA) where: Base-Base interactions energy: -33.450 where: short stacking energy: -29.125 Base-Backbone interact. energy: -1.039 local terms energy: -46.866498 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -10.328 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: 1.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -231.921777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.921777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.921777 (E_RNA) where: Base-Base interactions energy: -148.476 where: short stacking energy: -72.512 Base-Backbone interact. energy: -0.164 local terms energy: -83.281717 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -230.621330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.621330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.621330 (E_RNA) where: Base-Base interactions energy: -156.151 where: short stacking energy: -57.144 Base-Backbone interact. energy: 0.619 local terms energy: -75.089397 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -232.815459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.815459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.815459 (E_RNA) where: Base-Base interactions energy: -152.996 where: short stacking energy: -70.580 Base-Backbone interact. energy: -0.101 local terms energy: -79.719228 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -151.700037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.700037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.700037 (E_RNA) where: Base-Base interactions energy: -90.321 where: short stacking energy: -53.523 Base-Backbone interact. energy: -0.387 local terms energy: -60.992893 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -9.884 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: 30 Temperature: 1.100000 Total energy: -146.380514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.380514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.380514 (E_RNA) where: Base-Base interactions energy: -84.945 where: short stacking energy: -43.973 Base-Backbone interact. energy: -1.030 local terms energy: -60.405762 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -9.359 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -8.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -102.062707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.062707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.062707 (E_RNA) where: Base-Base interactions energy: -44.311 where: short stacking energy: -42.915 Base-Backbone interact. energy: -0.045 local terms energy: -57.706421 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -10.376 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -7.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -102.350188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.350188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.350188 (E_RNA) where: Base-Base interactions energy: -49.118 where: short stacking energy: -44.535 Base-Backbone interact. energy: 0.542 local terms energy: -53.774902 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -12.354 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -9.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -87.208290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.208290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.208290 (E_RNA) where: Base-Base interactions energy: -37.945 where: short stacking energy: -34.194 Base-Backbone interact. energy: -0.056 local terms energy: -49.207026 where: bonds (distance) C4'-P energy: -10.279 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -9.534 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: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -86.368600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.368600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.368600 (E_RNA) where: Base-Base interactions energy: -35.626 where: short stacking energy: -16.384 Base-Backbone interact. energy: 0.149 local terms energy: -50.890802 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: 2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -82.433867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.433867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.433867 (E_RNA) where: Base-Base interactions energy: -32.837 where: short stacking energy: -27.012 Base-Backbone interact. energy: -0.019 local terms energy: -49.577998 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -10.998 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -3.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -234.530087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.530087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.530087 (E_RNA) where: Base-Base interactions energy: -149.376 where: short stacking energy: -72.967 Base-Backbone interact. energy: -0.048 local terms energy: -85.105567 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -229.357212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.357212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.357212 (E_RNA) where: Base-Base interactions energy: -150.883 where: short stacking energy: -72.703 Base-Backbone interact. energy: -0.012 local terms energy: -78.462224 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -226.366246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.366246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.366246 (E_RNA) where: Base-Base interactions energy: -156.566 where: short stacking energy: -57.694 Base-Backbone interact. energy: -0.308 local terms energy: -69.491607 where: bonds (distance) C4'-P energy: -10.140 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -13.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -157.590859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.590859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.590859 (E_RNA) where: Base-Base interactions energy: -90.236 where: short stacking energy: -52.068 Base-Backbone interact. energy: -0.635 local terms energy: -66.719720 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -5.566 tors. eta vs tors. theta energy: -15.621 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: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -162.083390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.083390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.083390 (E_RNA) where: Base-Base interactions energy: -93.716 where: short stacking energy: -50.017 Base-Backbone interact. energy: -0.264 local terms energy: -68.104094 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -13.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -114.412828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.412828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.412828 (E_RNA) where: Base-Base interactions energy: -49.813 where: short stacking energy: -45.435 Base-Backbone interact. energy: -0.805 local terms energy: -63.795228 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -9.250 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -11.294 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: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -126.311131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.311131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.311131 (E_RNA) where: Base-Base interactions energy: -68.884 where: short stacking energy: -32.545 Base-Backbone interact. energy: -0.107 local terms energy: -57.320652 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -93.492174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.492174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.492174 (E_RNA) where: Base-Base interactions energy: -41.151 where: short stacking energy: -41.451 Base-Backbone interact. energy: -0.003 local terms energy: -52.338447 where: bonds (distance) C4'-P energy: -11.219 bonds (distance) P-C4' energy: -10.509 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -6.959 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: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -96.158705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.158705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.158705 (E_RNA) where: Base-Base interactions energy: -39.706 where: short stacking energy: -30.718 Base-Backbone interact. energy: 0.976 local terms energy: -57.429019 where: bonds (distance) C4'-P energy: -10.040 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -82.284884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.284884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.284884 (E_RNA) where: Base-Base interactions energy: -34.249 where: short stacking energy: -30.517 Base-Backbone interact. energy: 0.616 local terms energy: -48.651441 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -10.192 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -1.040 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: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -228.011675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.011675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.011675 (E_RNA) where: Base-Base interactions energy: -150.509 where: short stacking energy: -71.762 Base-Backbone interact. energy: -0.001 local terms energy: -77.501575 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -9.830 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: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -230.829256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.829256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.829256 (E_RNA) where: Base-Base interactions energy: -152.010 where: short stacking energy: -70.511 Base-Backbone interact. energy: -0.003 local terms energy: -78.816062 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -9.387 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: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -223.879080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.879080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.879080 (E_RNA) where: Base-Base interactions energy: -147.080 where: short stacking energy: -54.692 Base-Backbone interact. energy: -1.113 local terms energy: -75.686508 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -13.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -160.164280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.164280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.164280 (E_RNA) where: Base-Base interactions energy: -97.533 where: short stacking energy: -53.629 Base-Backbone interact. energy: -0.157 local terms energy: -62.474507 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -11.599 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -10.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -154.618683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.618683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.618683 (E_RNA) where: Base-Base interactions energy: -90.767 where: short stacking energy: -47.655 Base-Backbone interact. energy: -0.192 local terms energy: -63.659253 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -10.129 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: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -98.322032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.322032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.322032 (E_RNA) where: Base-Base interactions energy: -42.991 where: short stacking energy: -37.613 Base-Backbone interact. energy: -0.247 local terms energy: -55.084110 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -8.996 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -4.724 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: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -157.703101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.703101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.703101 (E_RNA) where: Base-Base interactions energy: -94.524 where: short stacking energy: -50.786 Base-Backbone interact. energy: -0.472 local terms energy: -62.707453 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -8.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -92.271480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.271480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.271480 (E_RNA) where: Base-Base interactions energy: -36.719 where: short stacking energy: -36.288 Base-Backbone interact. energy: -0.136 local terms energy: -55.417260 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -11.378 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -83.002735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.002735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.002735 (E_RNA) where: Base-Base interactions energy: -32.352 where: short stacking energy: -29.712 Base-Backbone interact. energy: -0.373 local terms energy: -50.278442 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -9.965 flat angles P-C4'-P energy: -11.119 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: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -78.016949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.016949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.016949 (E_RNA) where: Base-Base interactions energy: -31.790 where: short stacking energy: -31.485 Base-Backbone interact. energy: 6.584 local terms energy: -52.811022 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -9.664 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -234.249958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.249958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.249958 (E_RNA) where: Base-Base interactions energy: -150.275 where: short stacking energy: -63.240 Base-Backbone interact. energy: -0.086 local terms energy: -83.888887 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -21.375 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: 33 Temperature: 0.950000 Total energy: -233.255608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.255608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.255608 (E_RNA) where: Base-Base interactions energy: -151.380 where: short stacking energy: -73.261 Base-Backbone interact. energy: -1.844 local terms energy: -80.031626 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -234.728231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.728231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.728231 (E_RNA) where: Base-Base interactions energy: -160.578 where: short stacking energy: -64.038 Base-Backbone interact. energy: -0.742 local terms energy: -73.408024 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -12.824 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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -154.939148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.939148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.939148 (E_RNA) where: Base-Base interactions energy: -82.034 where: short stacking energy: -48.739 Base-Backbone interact. energy: -0.053 local terms energy: -72.851718 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -11.875 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: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -150.944509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.944509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.944509 (E_RNA) where: Base-Base interactions energy: -84.034 where: short stacking energy: -58.548 Base-Backbone interact. energy: 1.361 local terms energy: -68.271005 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -4.957 tors. eta vs tors. theta energy: -15.046 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: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -155.605980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.605980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.605980 (E_RNA) where: Base-Base interactions energy: -97.412 where: short stacking energy: -47.857 Base-Backbone interact. energy: -0.251 local terms energy: -57.943606 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -4.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -103.699561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.699561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.699561 (E_RNA) where: Base-Base interactions energy: -45.878 where: short stacking energy: -35.075 Base-Backbone interact. energy: -0.273 local terms energy: -57.547943 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -6.566 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: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -91.632474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.632474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.632474 (E_RNA) where: Base-Base interactions energy: -38.175 where: short stacking energy: -28.143 Base-Backbone interact. energy: -0.318 local terms energy: -53.139855 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: 0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -91.596177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.596177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.596177 (E_RNA) where: Base-Base interactions energy: -37.700 where: short stacking energy: -37.700 Base-Backbone interact. energy: -0.133 local terms energy: -53.763772 where: bonds (distance) C4'-P energy: -10.328 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -11.017 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -6.396 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: 33 Temperature: 1.350000 Total energy: -86.820375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.820375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.820375 (E_RNA) where: Base-Base interactions energy: -34.808 where: short stacking energy: -34.808 Base-Backbone interact. energy: 1.068 local terms energy: -53.080917 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -3.230 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -225.960471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.960471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.960471 (E_RNA) where: Base-Base interactions energy: -142.648 where: short stacking energy: -74.247 Base-Backbone interact. energy: -0.517 local terms energy: -82.795444 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -224.170650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.170650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.170650 (E_RNA) where: Base-Base interactions energy: -144.829 where: short stacking energy: -68.609 Base-Backbone interact. energy: -0.023 local terms energy: -79.319120 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -236.475604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.475604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.475604 (E_RNA) where: Base-Base interactions energy: -167.725 where: short stacking energy: -61.463 Base-Backbone interact. energy: -1.448 local terms energy: -67.302085 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -15.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -162.035675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.035675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.035675 (E_RNA) where: Base-Base interactions energy: -94.039 where: short stacking energy: -56.316 Base-Backbone interact. energy: -0.004 local terms energy: -67.992876 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -4.167 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -176.239614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.239614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.239614 (E_RNA) where: Base-Base interactions energy: -119.945 where: short stacking energy: -56.045 Base-Backbone interact. energy: -0.107 local terms energy: -56.187594 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -12.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -153.146034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.146034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.146034 (E_RNA) where: Base-Base interactions energy: -95.879 where: short stacking energy: -58.416 Base-Backbone interact. energy: -0.510 local terms energy: -56.757044 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -7.815 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: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -105.507644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.507644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.507644 (E_RNA) where: Base-Base interactions energy: -55.273 where: short stacking energy: -38.296 Base-Backbone interact. energy: -0.227 local terms energy: -50.008009 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -3.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -82.718810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.718810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.718810 (E_RNA) where: Base-Base interactions energy: -32.622 where: short stacking energy: -26.263 Base-Backbone interact. energy: -0.507 local terms energy: -49.589907 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -9.395 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: 1.051 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: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -95.713750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.713750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.713750 (E_RNA) where: Base-Base interactions energy: -40.868 where: short stacking energy: -40.868 Base-Backbone interact. energy: 0.182 local terms energy: -55.028024 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -83.743554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.743554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.743554 (E_RNA) where: Base-Base interactions energy: -32.642 where: short stacking energy: -32.642 Base-Backbone interact. energy: -0.036 local terms energy: -51.065362 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -3.769 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: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -229.965437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.965437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.965437 (E_RNA) where: Base-Base interactions energy: -146.001 where: short stacking energy: -72.345 Base-Backbone interact. energy: -0.085 local terms energy: -83.879363 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -224.124625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.124625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.124625 (E_RNA) where: Base-Base interactions energy: -155.711 where: short stacking energy: -59.933 Base-Backbone interact. energy: -0.269 local terms energy: -68.144928 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -13.650 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -14.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -223.826468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.826468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.826468 (E_RNA) where: Base-Base interactions energy: -156.365 where: short stacking energy: -70.169 Base-Backbone interact. energy: -0.854 local terms energy: -66.607884 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -11.340 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -12.177 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: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -187.067269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.067269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.067269 (E_RNA) where: Base-Base interactions energy: -128.110 where: short stacking energy: -55.464 Base-Backbone interact. energy: -0.061 local terms energy: -58.896170 where: bonds (distance) C4'-P energy: -9.680 bonds (distance) P-C4' energy: -8.923 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -12.629 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: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -173.924724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.924724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.924724 (E_RNA) where: Base-Base interactions energy: -104.637 where: short stacking energy: -58.920 Base-Backbone interact. energy: 0.143 local terms energy: -69.430144 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -15.741 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: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -141.508663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.508663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.508663 (E_RNA) where: Base-Base interactions energy: -77.987 where: short stacking energy: -48.808 Base-Backbone interact. energy: -0.048 local terms energy: -63.473495 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -5.172 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: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -116.288390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.288390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.288390 (E_RNA) where: Base-Base interactions energy: -58.719 where: short stacking energy: -38.658 Base-Backbone interact. energy: -0.128 local terms energy: -57.440936 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -5.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -84.014562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.014562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.014562 (E_RNA) where: Base-Base interactions energy: -28.734 where: short stacking energy: -28.405 Base-Backbone interact. energy: -0.162 local terms energy: -55.118159 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -0.340 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: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -90.639118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.639118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.639118 (E_RNA) where: Base-Base interactions energy: -35.093 where: short stacking energy: -33.351 Base-Backbone interact. energy: -0.292 local terms energy: -55.253870 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -9.797 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) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -90.153627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.153627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.153627 (E_RNA) where: Base-Base interactions energy: -35.081 where: short stacking energy: -32.469 Base-Backbone interact. energy: -0.236 local terms energy: -54.837230 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -3.961 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: 36 Temperature: 0.900000 Total energy: -233.328106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.328106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.328106 (E_RNA) where: Base-Base interactions energy: -152.353 where: short stacking energy: -72.068 Base-Backbone interact. energy: -0.001 local terms energy: -80.974073 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -236.107494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.107494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.107494 (E_RNA) where: Base-Base interactions energy: -163.169 where: short stacking energy: -63.346 Base-Backbone interact. energy: -1.911 local terms energy: -71.028410 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -13.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -223.959526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.959526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.959526 (E_RNA) where: Base-Base interactions energy: -141.543 where: short stacking energy: -63.771 Base-Backbone interact. energy: -0.009 local terms energy: -82.407665 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -194.935834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.935834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.935834 (E_RNA) where: Base-Base interactions energy: -122.407 where: short stacking energy: -58.248 Base-Backbone interact. energy: -1.567 local terms energy: -70.961724 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -11.070 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -11.705 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: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -140.118223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.118223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.118223 (E_RNA) where: Base-Base interactions energy: -82.000 where: short stacking energy: -46.232 Base-Backbone interact. energy: -0.076 local terms energy: -58.042308 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -4.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -165.207770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.207770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.207770 (E_RNA) where: Base-Base interactions energy: -106.835 where: short stacking energy: -47.588 Base-Backbone interact. energy: -0.383 local terms energy: -57.989144 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -11.857 flat angles C4'-P-C4' energy: -11.195 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -11.138 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: 36 Temperature: 1.200000 Total energy: -108.208527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.208527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.208527 (E_RNA) where: Base-Base interactions energy: -53.149 where: short stacking energy: -36.885 Base-Backbone interact. energy: -0.535 local terms energy: -54.525002 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -11.540 flat angles C4'-P-C4' energy: -12.463 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -92.560304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.560304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.560304 (E_RNA) where: Base-Base interactions energy: -33.838 where: short stacking energy: -33.184 Base-Backbone interact. energy: -0.222 local terms energy: -58.501092 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -85.601748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.601748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.601748 (E_RNA) where: Base-Base interactions energy: -36.377 where: short stacking energy: -36.377 Base-Backbone interact. energy: -0.092 local terms energy: -49.132529 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -9.729 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -76.738868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.738868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.738868 (E_RNA) where: Base-Base interactions energy: -23.578 where: short stacking energy: -23.578 Base-Backbone interact. energy: 0.131 local terms energy: -53.291941 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -4.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -226.521919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.521919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.521919 (E_RNA) where: Base-Base interactions energy: -143.481 where: short stacking energy: -69.466 Base-Backbone interact. energy: -0.446 local terms energy: -82.595144 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -12.375 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -14.695 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: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -223.607905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.607905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.607905 (E_RNA) where: Base-Base interactions energy: -146.835 where: short stacking energy: -72.312 Base-Backbone interact. energy: -0.024 local terms energy: -76.748724 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -18.740 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: 37 Temperature: 1.000000 Total energy: -225.308265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.308265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.308265 (E_RNA) where: Base-Base interactions energy: -156.832 where: short stacking energy: -52.788 Base-Backbone interact. energy: -0.841 local terms energy: -67.635905 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -8.066 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: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -196.997021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.997021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.997021 (E_RNA) where: Base-Base interactions energy: -118.724 where: short stacking energy: -59.807 Base-Backbone interact. energy: -0.027 local terms energy: -78.245606 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -150.198285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.198285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.198285 (E_RNA) where: Base-Base interactions energy: -91.412 where: short stacking energy: -50.161 Base-Backbone interact. energy: -0.187 local terms energy: -58.599137 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -9.653 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: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -167.517762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.517762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.517762 (E_RNA) where: Base-Base interactions energy: -107.641 where: short stacking energy: -49.374 Base-Backbone interact. energy: -0.567 local terms energy: -59.309187 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -9.811 flat angles P-C4'-P energy: -10.627 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: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -94.886303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.886303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.886303 (E_RNA) where: Base-Base interactions energy: -43.392 where: short stacking energy: -36.796 Base-Backbone interact. energy: -0.184 local terms energy: -51.310031 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -9.710 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -7.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -102.938321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.938321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.938321 (E_RNA) where: Base-Base interactions energy: -47.223 where: short stacking energy: -43.136 Base-Backbone interact. energy: -0.150 local terms energy: -55.565405 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -9.220 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -11.083 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: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -97.026853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.026853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.026853 (E_RNA) where: Base-Base interactions energy: -37.197 where: short stacking energy: -31.702 Base-Backbone interact. energy: -0.902 local terms energy: -58.927538 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -10.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -74.100543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.100543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.100543 (E_RNA) where: Base-Base interactions energy: -21.935 where: short stacking energy: -21.935 Base-Backbone interact. energy: -0.004 local terms energy: -52.161062 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -3.694 tors. eta vs tors. theta energy: -3.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -233.535808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.535808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.535808 (E_RNA) where: Base-Base interactions energy: -150.194 where: short stacking energy: -72.622 Base-Backbone interact. energy: -0.336 local terms energy: -83.005601 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -230.509242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.509242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.509242 (E_RNA) where: Base-Base interactions energy: -146.378 where: short stacking energy: -75.861 Base-Backbone interact. energy: -0.214 local terms energy: -83.917359 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -227.461239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.461239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.461239 (E_RNA) where: Base-Base interactions energy: -152.013 where: short stacking energy: -54.045 Base-Backbone interact. energy: -0.574 local terms energy: -74.874220 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -14.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -208.348659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.348659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.348659 (E_RNA) where: Base-Base interactions energy: -126.890 where: short stacking energy: -65.639 Base-Backbone interact. energy: -0.109 local terms energy: -81.348990 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -18.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -148.280783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.280783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.280783 (E_RNA) where: Base-Base interactions energy: -85.630 where: short stacking energy: -46.896 Base-Backbone interact. energy: -0.147 local terms energy: -62.503598 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -8.925 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: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -144.749473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.749473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.749473 (E_RNA) where: Base-Base interactions energy: -83.655 where: short stacking energy: -45.358 Base-Backbone interact. energy: -0.037 local terms energy: -61.057025 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -96.083297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.083297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.083297 (E_RNA) where: Base-Base interactions energy: -41.570 where: short stacking energy: -32.468 Base-Backbone interact. energy: -0.250 local terms energy: -54.262532 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -5.135 tors. eta vs tors. theta energy: -8.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -98.567850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.567850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.567850 (E_RNA) where: Base-Base interactions energy: -40.074 where: short stacking energy: -40.074 Base-Backbone interact. energy: -0.039 local terms energy: -58.454601 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -8.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -83.966688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.966688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.966688 (E_RNA) where: Base-Base interactions energy: -37.175 where: short stacking energy: -29.445 Base-Backbone interact. energy: -0.093 local terms energy: -46.698002 where: bonds (distance) C4'-P energy: -9.676 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: 0.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -74.756392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.756392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.756392 (E_RNA) where: Base-Base interactions energy: -34.945 where: short stacking energy: -34.945 Base-Backbone interact. energy: -0.293 local terms energy: -39.517661 where: bonds (distance) C4'-P energy: -9.990 bonds (distance) P-C4' energy: -9.629 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -233.804284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.804284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.804284 (E_RNA) where: Base-Base interactions energy: -153.161 where: short stacking energy: -76.349 Base-Backbone interact. energy: -0.002 local terms energy: -80.640988 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -220.407638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.407638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.407638 (E_RNA) where: Base-Base interactions energy: -145.193 where: short stacking energy: -69.902 Base-Backbone interact. energy: -0.025 local terms energy: -75.189027 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -237.920265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.920265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.920265 (E_RNA) where: Base-Base interactions energy: -166.481 where: short stacking energy: -63.500 Base-Backbone interact. energy: -0.732 local terms energy: -70.707311 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -191.069973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.069973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.069973 (E_RNA) where: Base-Base interactions energy: -118.459 where: short stacking energy: -61.680 Base-Backbone interact. energy: -1.295 local terms energy: -71.315503 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -154.083948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.083948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.083948 (E_RNA) where: Base-Base interactions energy: -87.359 where: short stacking energy: -47.318 Base-Backbone interact. energy: -0.079 local terms energy: -66.646433 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -9.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -103.440313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.440313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.440313 (E_RNA) where: Base-Base interactions energy: -36.582 where: short stacking energy: -34.728 Base-Backbone interact. energy: -1.113 local terms energy: -65.744708 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -98.828274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.828274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.828274 (E_RNA) where: Base-Base interactions energy: -40.402 where: short stacking energy: -36.684 Base-Backbone interact. energy: 0.491 local terms energy: -58.917094 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -86.230567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.230567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.230567 (E_RNA) where: Base-Base interactions energy: -36.320 where: short stacking energy: -34.330 Base-Backbone interact. energy: -0.201 local terms energy: -49.709415 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -3.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -94.127883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.127883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.127883 (E_RNA) where: Base-Base interactions energy: -40.573 where: short stacking energy: -23.491 Base-Backbone interact. energy: -0.203 local terms energy: -53.352509 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -5.518 tors. eta vs tors. theta energy: -4.047 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: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -76.590936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.590936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.590936 (E_RNA) where: Base-Base interactions energy: -24.439 where: short stacking energy: -24.306 Base-Backbone interact. energy: 0.439 local terms energy: -52.591328 where: bonds (distance) C4'-P energy: -9.986 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -235.718239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.718239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.718239 (E_RNA) where: Base-Base interactions energy: -148.845 where: short stacking energy: -71.607 Base-Backbone interact. energy: -3.965 local terms energy: -82.908239 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -23.531 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: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -227.917755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.917755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.917755 (E_RNA) where: Base-Base interactions energy: -144.507 where: short stacking energy: -69.336 Base-Backbone interact. energy: -0.001 local terms energy: -83.409052 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -22.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -234.303789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.303789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.303789 (E_RNA) where: Base-Base interactions energy: -168.403 where: short stacking energy: -62.594 Base-Backbone interact. energy: -0.729 local terms energy: -65.172456 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -12.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -187.127125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.127125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.127125 (E_RNA) where: Base-Base interactions energy: -115.185 where: short stacking energy: -51.984 Base-Backbone interact. energy: 0.203 local terms energy: -72.145488 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -12.174 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: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -164.834066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.834066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.834066 (E_RNA) where: Base-Base interactions energy: -108.067 where: short stacking energy: -51.795 Base-Backbone interact. energy: -0.175 local terms energy: -56.592404 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -9.580 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -11.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -115.131377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.131377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.131377 (E_RNA) where: Base-Base interactions energy: -49.867 where: short stacking energy: -48.991 Base-Backbone interact. energy: -0.797 local terms energy: -64.467629 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -12.077 flat angles P-C4'-P energy: -7.377 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: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -151.442657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.442657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.442657 (E_RNA) where: Base-Base interactions energy: -88.405 where: short stacking energy: -39.934 Base-Backbone interact. energy: -0.004 local terms energy: -63.033807 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -7.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -99.502226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.502226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.502226 (E_RNA) where: Base-Base interactions energy: -43.799 where: short stacking energy: -30.247 Base-Backbone interact. energy: 0.074 local terms energy: -55.777622 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -4.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -88.984056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.984056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.984056 (E_RNA) where: Base-Base interactions energy: -28.827 where: short stacking energy: -27.616 Base-Backbone interact. energy: -0.142 local terms energy: -60.014717 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -3.903 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: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -83.013207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.013207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.013207 (E_RNA) where: Base-Base interactions energy: -43.030 where: short stacking energy: -31.444 Base-Backbone interact. energy: -0.273 local terms energy: -39.710523 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -4.916 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -4.744 tors. eta vs tors. theta energy: -4.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -231.271687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.271687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.271687 (E_RNA) where: Base-Base interactions energy: -149.262 where: short stacking energy: -74.371 Base-Backbone interact. energy: -0.006 local terms energy: -82.003478 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -10.629 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: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -218.795982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.795982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.795982 (E_RNA) where: Base-Base interactions energy: -142.530 where: short stacking energy: -69.574 Base-Backbone interact. energy: -0.088 local terms energy: -76.178319 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -19.036 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: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -230.538721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.538721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.538721 (E_RNA) where: Base-Base interactions energy: -143.609 where: short stacking energy: -65.460 Base-Backbone interact. energy: -0.616 local terms energy: -86.313913 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -23.770 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: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -178.620204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.620204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.620204 (E_RNA) where: Base-Base interactions energy: -112.965 where: short stacking energy: -49.352 Base-Backbone interact. energy: 1.639 local terms energy: -67.294282 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -12.150 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: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -135.138959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.138959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.138959 (E_RNA) where: Base-Base interactions energy: -77.858 where: short stacking energy: -42.847 Base-Backbone interact. energy: -1.450 local terms energy: -55.830909 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: 0.212 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: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -175.638325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.638325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.638325 (E_RNA) where: Base-Base interactions energy: -105.100 where: short stacking energy: -46.979 Base-Backbone interact. energy: -0.317 local terms energy: -70.222121 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -10.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -103.044098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.044098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.044098 (E_RNA) where: Base-Base interactions energy: -45.865 where: short stacking energy: -41.226 Base-Backbone interact. energy: -0.653 local terms energy: -56.526064 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -86.232331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.232331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.232331 (E_RNA) where: Base-Base interactions energy: -37.123 where: short stacking energy: -29.998 Base-Backbone interact. energy: 0.550 local terms energy: -49.659879 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -3.207 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -99.320731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.320731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.320731 (E_RNA) where: Base-Base interactions energy: -44.455 where: short stacking energy: -29.412 Base-Backbone interact. energy: -0.901 local terms energy: -53.964904 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -4.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -83.869567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.869567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.869567 (E_RNA) where: Base-Base interactions energy: -43.822 where: short stacking energy: -20.324 Base-Backbone interact. energy: -0.112 local terms energy: -39.935598 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: 3.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -230.965976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.965976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.965976 (E_RNA) where: Base-Base interactions energy: -152.255 where: short stacking energy: -69.743 Base-Backbone interact. energy: -0.052 local terms energy: -78.658428 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -17.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -227.305856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.305856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.305856 (E_RNA) where: Base-Base interactions energy: -150.109 where: short stacking energy: -68.587 Base-Backbone interact. energy: -0.925 local terms energy: -76.272600 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -10.518 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: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -194.387243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.387243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.387243 (E_RNA) where: Base-Base interactions energy: -119.719 where: short stacking energy: -61.046 Base-Backbone interact. energy: -0.007 local terms energy: -74.661588 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -16.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -222.459379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.459379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.459379 (E_RNA) where: Base-Base interactions energy: -142.980 where: short stacking energy: -66.944 Base-Backbone interact. energy: -0.221 local terms energy: -79.259162 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -194.816765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.816765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.816765 (E_RNA) where: Base-Base interactions energy: -120.257 where: short stacking energy: -55.902 Base-Backbone interact. energy: -0.889 local terms energy: -73.670681 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -13.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -146.470897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.470897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.470897 (E_RNA) where: Base-Base interactions energy: -86.810 where: short stacking energy: -47.286 Base-Backbone interact. energy: -0.246 local terms energy: -59.414702 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -119.894468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.894468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.894468 (E_RNA) where: Base-Base interactions energy: -64.103 where: short stacking energy: -43.203 Base-Backbone interact. energy: -0.339 local terms energy: -55.452352 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -1.464 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: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -91.256903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.256903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.256903 (E_RNA) where: Base-Base interactions energy: -35.884 where: short stacking energy: -33.930 Base-Backbone interact. energy: 0.083 local terms energy: -55.455775 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -86.836105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.836105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.836105 (E_RNA) where: Base-Base interactions energy: -27.161 where: short stacking energy: -24.335 Base-Backbone interact. energy: -0.309 local terms energy: -59.366613 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -113.487866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.487866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.487866 (E_RNA) where: Base-Base interactions energy: -60.246 where: short stacking energy: -35.098 Base-Backbone interact. energy: -0.166 local terms energy: -53.074977 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -11.414 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -4.849 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: 43 Temperature: 0.900000 Total energy: -232.507622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.507622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.507622 (E_RNA) where: Base-Base interactions energy: -151.114 where: short stacking energy: -70.844 Base-Backbone interact. energy: -0.000 local terms energy: -81.393664 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -20.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -235.975179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.975179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.975179 (E_RNA) where: Base-Base interactions energy: -150.713 where: short stacking energy: -71.706 Base-Backbone interact. energy: -0.100 local terms energy: -85.162596 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -11.096 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: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -201.808013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.808013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.808013 (E_RNA) where: Base-Base interactions energy: -139.224 where: short stacking energy: -62.083 Base-Backbone interact. energy: -0.186 local terms energy: -62.398684 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -10.532 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -223.947574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.947574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.947574 (E_RNA) where: Base-Base interactions energy: -147.455 where: short stacking energy: -67.510 Base-Backbone interact. energy: -0.840 local terms energy: -75.652259 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -195.182802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.182802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.182802 (E_RNA) where: Base-Base interactions energy: -121.474 where: short stacking energy: -61.164 Base-Backbone interact. energy: -0.193 local terms energy: -73.515149 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -14.429 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: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -141.788225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.788225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.788225 (E_RNA) where: Base-Base interactions energy: -79.117 where: short stacking energy: -41.882 Base-Backbone interact. energy: -1.219 local terms energy: -61.452348 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -7.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -120.686771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.686771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.686771 (E_RNA) where: Base-Base interactions energy: -62.693 where: short stacking energy: -37.494 Base-Backbone interact. energy: -0.042 local terms energy: -57.951320 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -9.877 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -7.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -106.398845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.398845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.398845 (E_RNA) where: Base-Base interactions energy: -49.919 where: short stacking energy: -33.380 Base-Backbone interact. energy: -0.150 local terms energy: -56.329680 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -82.155361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.155361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.155361 (E_RNA) where: Base-Base interactions energy: -30.917 where: short stacking energy: -30.917 Base-Backbone interact. energy: -0.414 local terms energy: -50.824252 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -85.773403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.773403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.773403 (E_RNA) where: Base-Base interactions energy: -36.990 where: short stacking energy: -34.439 Base-Backbone interact. energy: 0.407 local terms energy: -49.190142 where: bonds (distance) C4'-P energy: -10.318 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -8.659 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -6.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -236.645057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.645057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.645057 (E_RNA) where: Base-Base interactions energy: -155.879 where: short stacking energy: -72.001 Base-Backbone interact. energy: -0.586 local terms energy: -80.180116 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -22.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -221.685368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.685368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.685368 (E_RNA) where: Base-Base interactions energy: -146.062 where: short stacking energy: -70.015 Base-Backbone interact. energy: 0.774 local terms energy: -76.398086 where: bonds (distance) C4'-P energy: -11.029 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -19.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -227.052761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.052761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.052761 (E_RNA) where: Base-Base interactions energy: -150.060 where: short stacking energy: -72.053 Base-Backbone interact. energy: -0.029 local terms energy: -76.963838 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -209.185973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.185973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.185973 (E_RNA) where: Base-Base interactions energy: -133.387 where: short stacking energy: -63.151 Base-Backbone interact. energy: 1.785 local terms energy: -77.583834 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -16.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -203.154509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.154509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.154509 (E_RNA) where: Base-Base interactions energy: -122.428 where: short stacking energy: -63.675 Base-Backbone interact. energy: -0.002 local terms energy: -80.724160 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -22.096 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: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -145.641846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.641846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.641846 (E_RNA) where: Base-Base interactions energy: -84.816 where: short stacking energy: -56.536 Base-Backbone interact. energy: 0.753 local terms energy: -61.578484 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -11.627 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -12.362 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: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -121.171484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.171484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.171484 (E_RNA) where: Base-Base interactions energy: -58.574 where: short stacking energy: -35.680 Base-Backbone interact. energy: 0.012 local terms energy: -62.609166 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -8.773 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -10.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -83.717781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.717781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.717781 (E_RNA) where: Base-Base interactions energy: -34.578 where: short stacking energy: -24.766 Base-Backbone interact. energy: -0.239 local terms energy: -48.899893 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -8.819 flat angles P-C4'-P energy: -9.980 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: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -75.921731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.921731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.921731 (E_RNA) where: Base-Base interactions energy: -32.629 where: short stacking energy: -29.888 Base-Backbone interact. energy: -0.365 local terms energy: -42.927890 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -4.031 tors. eta vs tors. theta energy: 1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -79.656652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.656652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.656652 (E_RNA) where: Base-Base interactions energy: -28.822 where: short stacking energy: -28.822 Base-Backbone interact. energy: -0.400 local terms energy: -50.434973 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -12.307 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -5.914 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: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -233.826265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.826265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.826265 (E_RNA) where: Base-Base interactions energy: -150.732 where: short stacking energy: -70.173 Base-Backbone interact. energy: -0.486 local terms energy: -82.609009 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -19.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -232.065876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.065876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.065876 (E_RNA) where: Base-Base interactions energy: -157.164 where: short stacking energy: -75.445 Base-Backbone interact. energy: -0.010 local terms energy: -74.892235 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -23.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -220.394325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.394325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.394325 (E_RNA) where: Base-Base interactions energy: -145.021 where: short stacking energy: -68.465 Base-Backbone interact. energy: -0.599 local terms energy: -74.773580 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -214.502077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.502077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.502077 (E_RNA) where: Base-Base interactions energy: -139.802 where: short stacking energy: -67.088 Base-Backbone interact. energy: -0.946 local terms energy: -73.754516 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -11.055 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -192.079747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.079747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.079747 (E_RNA) where: Base-Base interactions energy: -125.934 where: short stacking energy: -56.535 Base-Backbone interact. energy: -0.216 local terms energy: -65.929587 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -15.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -166.387932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.387932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.387932 (E_RNA) where: Base-Base interactions energy: -99.788 where: short stacking energy: -47.664 Base-Backbone interact. energy: -0.060 local terms energy: -66.540231 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -10.708 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: 45 Temperature: 1.200000 Total energy: -99.740987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.740987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.740987 (E_RNA) where: Base-Base interactions energy: -49.308 where: short stacking energy: -44.649 Base-Backbone interact. energy: -0.183 local terms energy: -50.250028 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -8.386 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -5.652 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: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -102.610223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.610223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.610223 (E_RNA) where: Base-Base interactions energy: -42.091 where: short stacking energy: -42.091 Base-Backbone interact. energy: -0.012 local terms energy: -60.507832 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -7.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -82.796988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.796988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.796988 (E_RNA) where: Base-Base interactions energy: -34.326 where: short stacking energy: -34.926 Base-Backbone interact. energy: -0.080 local terms energy: -48.390161 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -2.081 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -86.288557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.288557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.288557 (E_RNA) where: Base-Base interactions energy: -36.371 where: short stacking energy: -32.286 Base-Backbone interact. energy: 0.569 local terms energy: -50.486839 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -6.947 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -230.178484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.178484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.178484 (E_RNA) where: Base-Base interactions energy: -153.383 where: short stacking energy: -74.179 Base-Backbone interact. energy: -0.062 local terms energy: -76.733151 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -229.024501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.024501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.024501 (E_RNA) where: Base-Base interactions energy: -146.648 where: short stacking energy: -69.181 Base-Backbone interact. energy: -0.083 local terms energy: -82.294383 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -18.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -218.318372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.318372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.318372 (E_RNA) where: Base-Base interactions energy: -139.812 where: short stacking energy: -67.032 Base-Backbone interact. energy: -0.025 local terms energy: -78.480414 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -213.682937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.682937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.682937 (E_RNA) where: Base-Base interactions energy: -134.549 where: short stacking energy: -63.413 Base-Backbone interact. energy: 1.776 local terms energy: -80.910086 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -149.258219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.258219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.258219 (E_RNA) where: Base-Base interactions energy: -87.060 where: short stacking energy: -47.554 Base-Backbone interact. energy: -0.063 local terms energy: -62.134947 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -7.300 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -9.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -156.030164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.030164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.030164 (E_RNA) where: Base-Base interactions energy: -94.568 where: short stacking energy: -38.255 Base-Backbone interact. energy: 0.016 local terms energy: -61.478994 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -136.148765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.148765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.148765 (E_RNA) where: Base-Base interactions energy: -77.018 where: short stacking energy: -36.795 Base-Backbone interact. energy: -1.705 local terms energy: -57.425112 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -7.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -83.543313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.543313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.543313 (E_RNA) where: Base-Base interactions energy: -25.129 where: short stacking energy: -24.491 Base-Backbone interact. energy: 1.829 local terms energy: -60.243088 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -2.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -84.809945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.809945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.809945 (E_RNA) where: Base-Base interactions energy: -29.228 where: short stacking energy: -28.432 Base-Backbone interact. energy: -0.512 local terms energy: -55.069553 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: 1.204 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: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -95.931575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.931575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.931575 (E_RNA) where: Base-Base interactions energy: -33.765 where: short stacking energy: -33.765 Base-Backbone interact. energy: 1.027 local terms energy: -63.192737 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -8.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -228.402126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.402126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.402126 (E_RNA) where: Base-Base interactions energy: -153.252 where: short stacking energy: -70.964 Base-Backbone interact. energy: -0.098 local terms energy: -75.052616 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -11.588 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: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -217.424993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.424993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.424993 (E_RNA) where: Base-Base interactions energy: -138.154 where: short stacking energy: -62.347 Base-Backbone interact. energy: -0.123 local terms energy: -79.147422 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -19.628 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: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -225.360810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.360810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.360810 (E_RNA) where: Base-Base interactions energy: -146.563 where: short stacking energy: -74.451 Base-Backbone interact. energy: -0.006 local terms energy: -78.791821 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -224.458367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.458367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.458367 (E_RNA) where: Base-Base interactions energy: -153.589 where: short stacking energy: -71.630 Base-Backbone interact. energy: -0.015 local terms energy: -70.854188 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -160.858489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.858489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.858489 (E_RNA) where: Base-Base interactions energy: -96.339 where: short stacking energy: -59.949 Base-Backbone interact. energy: 0.427 local terms energy: -64.946247 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -8.968 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -12.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -157.454477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.454477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.454477 (E_RNA) where: Base-Base interactions energy: -95.395 where: short stacking energy: -58.048 Base-Backbone interact. energy: 0.596 local terms energy: -62.655569 where: bonds (distance) C4'-P energy: -10.826 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -159.219118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.219118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.219118 (E_RNA) where: Base-Base interactions energy: -96.835 where: short stacking energy: -46.536 Base-Backbone interact. energy: -1.031 local terms energy: -61.352744 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -7.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -107.331279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.331279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.331279 (E_RNA) where: Base-Base interactions energy: -44.869 where: short stacking energy: -44.869 Base-Backbone interact. energy: -1.025 local terms energy: -61.437748 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -94.102841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.102841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.102841 (E_RNA) where: Base-Base interactions energy: -42.560 where: short stacking energy: -42.560 Base-Backbone interact. energy: -0.128 local terms energy: -51.414663 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -6.547 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -5.709 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: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -77.439095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.439095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.439095 (E_RNA) where: Base-Base interactions energy: -23.485 where: short stacking energy: -20.891 Base-Backbone interact. energy: -0.344 local terms energy: -53.609360 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -231.678458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.678458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.678458 (E_RNA) where: Base-Base interactions energy: -150.243 where: short stacking energy: -72.890 Base-Backbone interact. energy: -0.054 local terms energy: -81.381781 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -236.157034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.157034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.157034 (E_RNA) where: Base-Base interactions energy: -157.580 where: short stacking energy: -72.777 Base-Backbone interact. energy: -0.095 local terms energy: -78.481905 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -231.387194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.387194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.387194 (E_RNA) where: Base-Base interactions energy: -158.247 where: short stacking energy: -68.196 Base-Backbone interact. energy: -1.961 local terms energy: -71.179902 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -11.184 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -226.425187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.425187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.425187 (E_RNA) where: Base-Base interactions energy: -153.506 where: short stacking energy: -73.197 Base-Backbone interact. energy: -0.004 local terms energy: -72.915526 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -9.341 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -166.043772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.043772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.043772 (E_RNA) where: Base-Base interactions energy: -96.984 where: short stacking energy: -61.398 Base-Backbone interact. energy: -0.076 local terms energy: -68.984435 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -11.565 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -15.384 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: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -157.514999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.514999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.514999 (E_RNA) where: Base-Base interactions energy: -106.117 where: short stacking energy: -45.611 Base-Backbone interact. energy: -0.100 local terms energy: -51.297877 where: bonds (distance) C4'-P energy: -8.367 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -10.551 flat angles P-C4'-P energy: -5.217 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -165.801305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.801305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.801305 (E_RNA) where: Base-Base interactions energy: -106.284 where: short stacking energy: -45.564 Base-Backbone interact. energy: -0.804 local terms energy: -58.713562 where: bonds (distance) C4'-P energy: -10.021 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -10.927 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: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -96.558089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.558089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.558089 (E_RNA) where: Base-Base interactions energy: -49.782 where: short stacking energy: -29.767 Base-Backbone interact. energy: -0.087 local terms energy: -46.688454 where: bonds (distance) C4'-P energy: -9.527 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -4.323 tors. eta vs tors. theta energy: -1.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -93.303526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.303526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.303526 (E_RNA) where: Base-Base interactions energy: -34.798 where: short stacking energy: -34.798 Base-Backbone interact. energy: -0.105 local terms energy: -58.401082 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -10.057 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -7.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -89.858058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.858058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.858058 (E_RNA) where: Base-Base interactions energy: -33.228 where: short stacking energy: -29.537 Base-Backbone interact. energy: -0.261 local terms energy: -56.368232 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -11.502 flat angles P-C4'-P energy: -9.206 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: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -230.789405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.789405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.789405 (E_RNA) where: Base-Base interactions energy: -152.979 where: short stacking energy: -72.304 Base-Backbone interact. energy: -0.000 local terms energy: -77.809993 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -19.186 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: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -238.460310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.460310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.460310 (E_RNA) where: Base-Base interactions energy: -160.365 where: short stacking energy: -64.871 Base-Backbone interact. energy: -1.016 local terms energy: -77.079510 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -231.075099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.075099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.075099 (E_RNA) where: Base-Base interactions energy: -154.619 where: short stacking energy: -72.140 Base-Backbone interact. energy: -0.102 local terms energy: -76.354203 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -8.288 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: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -218.125325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.125325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.125325 (E_RNA) where: Base-Base interactions energy: -145.683 where: short stacking energy: -76.230 Base-Backbone interact. energy: -0.528 local terms energy: -71.913874 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -10.712 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -131.880329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.880329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.880329 (E_RNA) where: Base-Base interactions energy: -77.243 where: short stacking energy: -39.868 Base-Backbone interact. energy: -0.175 local terms energy: -54.462548 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -11.851 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -5.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -170.283845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.283845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.283845 (E_RNA) where: Base-Base interactions energy: -101.359 where: short stacking energy: -61.145 Base-Backbone interact. energy: -0.340 local terms energy: -68.584692 where: bonds (distance) C4'-P energy: -9.087 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -13.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -135.227417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.227417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.227417 (E_RNA) where: Base-Base interactions energy: -76.851 where: short stacking energy: -37.866 Base-Backbone interact. energy: 1.236 local terms energy: -59.612416 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -4.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -94.270358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.270358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.270358 (E_RNA) where: Base-Base interactions energy: -36.054 where: short stacking energy: -31.061 Base-Backbone interact. energy: -0.193 local terms energy: -58.022868 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -117.053932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.053932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.053932 (E_RNA) where: Base-Base interactions energy: -62.055 where: short stacking energy: -33.811 Base-Backbone interact. energy: -0.500 local terms energy: -54.499271 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -76.474943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.474943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.474943 (E_RNA) where: Base-Base interactions energy: -20.479 where: short stacking energy: -19.883 Base-Backbone interact. energy: 0.145 local terms energy: -56.140264 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -1.759 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: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -242.652168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.652168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.652168 (E_RNA) where: Base-Base interactions energy: -157.599 where: short stacking energy: -74.533 Base-Backbone interact. energy: -1.034 local terms energy: -84.019164 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -21.531 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: 50 Temperature: 0.950000 Total energy: -224.288593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.288593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.288593 (E_RNA) where: Base-Base interactions energy: -145.761 where: short stacking energy: -65.684 Base-Backbone interact. energy: -0.007 local terms energy: -78.520670 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -17.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -227.023340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.023340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.023340 (E_RNA) where: Base-Base interactions energy: -148.374 where: short stacking energy: -69.620 Base-Backbone interact. energy: -0.141 local terms energy: -78.507683 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -223.155439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.155439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.155439 (E_RNA) where: Base-Base interactions energy: -150.633 where: short stacking energy: -69.142 Base-Backbone interact. energy: 1.632 local terms energy: -74.154350 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -21.238 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: 50 Temperature: 1.100000 Total energy: -162.909858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.909858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.909858 (E_RNA) where: Base-Base interactions energy: -105.946 where: short stacking energy: -48.805 Base-Backbone interact. energy: -1.015 local terms energy: -55.948391 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -11.720 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -112.240781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.240781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.240781 (E_RNA) where: Base-Base interactions energy: -46.918 where: short stacking energy: -46.918 Base-Backbone interact. energy: -0.042 local terms energy: -65.280785 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -10.018 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: 50 Temperature: 1.200000 Total energy: -174.641896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.641896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.641896 (E_RNA) where: Base-Base interactions energy: -110.627 where: short stacking energy: -52.976 Base-Backbone interact. energy: -0.052 local terms energy: -63.962635 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -13.951 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: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -127.116723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.116723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.116723 (E_RNA) where: Base-Base interactions energy: -76.493 where: short stacking energy: -38.088 Base-Backbone interact. energy: 0.199 local terms energy: -50.822662 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -10.365 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: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -109.076339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.076339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.076339 (E_RNA) where: Base-Base interactions energy: -61.948 where: short stacking energy: -26.527 Base-Backbone interact. energy: -0.933 local terms energy: -46.195959 where: bonds (distance) C4'-P energy: -9.928 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -11.499 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: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -79.059679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.059679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.059679 (E_RNA) where: Base-Base interactions energy: -23.626 where: short stacking energy: -23.626 Base-Backbone interact. energy: -0.122 local terms energy: -55.311625 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -8.449 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: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -245.128061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.128061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.128061 (E_RNA) where: Base-Base interactions energy: -159.652 where: short stacking energy: -60.288 Base-Backbone interact. energy: -0.481 local terms energy: -84.995066 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -18.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -230.104172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.104172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.104172 (E_RNA) where: Base-Base interactions energy: -147.050 where: short stacking energy: -66.700 Base-Backbone interact. energy: -0.669 local terms energy: -82.384991 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -208.447377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.447377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.447377 (E_RNA) where: Base-Base interactions energy: -134.019 where: short stacking energy: -54.270 Base-Backbone interact. energy: -0.959 local terms energy: -73.469450 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -15.887 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: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -176.322659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.322659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.322659 (E_RNA) where: Base-Base interactions energy: -115.337 where: short stacking energy: -54.928 Base-Backbone interact. energy: -0.635 local terms energy: -60.350474 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -9.400 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -14.003 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: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -215.885509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.885509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.885509 (E_RNA) where: Base-Base interactions energy: -142.779 where: short stacking energy: -69.444 Base-Backbone interact. energy: -0.098 local terms energy: -73.008065 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -160.825947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.825947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.825947 (E_RNA) where: Base-Base interactions energy: -101.530 where: short stacking energy: -49.969 Base-Backbone interact. energy: -0.129 local terms energy: -59.167673 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -9.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -96.754912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.754912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.754912 (E_RNA) where: Base-Base interactions energy: -41.368 where: short stacking energy: -23.038 Base-Backbone interact. energy: -0.557 local terms energy: -54.829779 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -0.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -105.428787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.428787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.428787 (E_RNA) where: Base-Base interactions energy: -53.122 where: short stacking energy: -41.082 Base-Backbone interact. energy: -0.215 local terms energy: -52.091313 where: bonds (distance) C4'-P energy: -7.420 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -5.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -121.975555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.975555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.975555 (E_RNA) where: Base-Base interactions energy: -78.990 where: short stacking energy: -34.505 Base-Backbone interact. energy: 0.381 local terms energy: -43.366146 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -7.615 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -4.487 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: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -86.239140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.239140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.239140 (E_RNA) where: Base-Base interactions energy: -42.186 where: short stacking energy: -41.615 Base-Backbone interact. energy: -0.113 local terms energy: -43.940188 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -0.915 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -243.863300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.863300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.863300 (E_RNA) where: Base-Base interactions energy: -158.995 where: short stacking energy: -65.688 Base-Backbone interact. energy: -0.724 local terms energy: -84.144243 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -22.388 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: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -236.570708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.570708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.570708 (E_RNA) where: Base-Base interactions energy: -156.607 where: short stacking energy: -71.447 Base-Backbone interact. energy: -0.347 local terms energy: -79.616758 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -228.610601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.610601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.610601 (E_RNA) where: Base-Base interactions energy: -153.439 where: short stacking energy: -74.094 Base-Backbone interact. energy: -0.310 local terms energy: -74.861924 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -12.282 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -188.138295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.138295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.138295 (E_RNA) where: Base-Base interactions energy: -116.204 where: short stacking energy: -61.177 Base-Backbone interact. energy: -0.657 local terms energy: -71.277137 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -14.779 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: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -169.295675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.295675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.295675 (E_RNA) where: Base-Base interactions energy: -113.367 where: short stacking energy: -54.443 Base-Backbone interact. energy: -0.398 local terms energy: -55.530933 where: bonds (distance) C4'-P energy: -6.595 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -8.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -192.885195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.885195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.885195 (E_RNA) where: Base-Base interactions energy: -130.180 where: short stacking energy: -58.114 Base-Backbone interact. energy: -0.881 local terms energy: -61.823779 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -11.388 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -101.594896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.594896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.594896 (E_RNA) where: Base-Base interactions energy: -46.104 where: short stacking energy: -33.145 Base-Backbone interact. energy: -0.238 local terms energy: -55.253182 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -8.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -108.185776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.185776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.185776 (E_RNA) where: Base-Base interactions energy: -56.179 where: short stacking energy: -38.832 Base-Backbone interact. energy: -0.088 local terms energy: -51.918668 where: bonds (distance) C4'-P energy: -11.865 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -75.748605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.748605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.748605 (E_RNA) where: Base-Base interactions energy: -25.655 where: short stacking energy: -23.308 Base-Backbone interact. energy: -1.831 local terms energy: -48.262785 where: bonds (distance) C4'-P energy: -9.235 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -9.896 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: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -83.485910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.485910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.485910 (E_RNA) where: Base-Base interactions energy: -35.068 where: short stacking energy: -34.418 Base-Backbone interact. energy: -0.199 local terms energy: -48.218427 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -1.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -243.926657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.926657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.926657 (E_RNA) where: Base-Base interactions energy: -169.764 where: short stacking energy: -69.222 Base-Backbone interact. energy: -0.099 local terms energy: -74.063632 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -226.514218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.514218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.514218 (E_RNA) where: Base-Base interactions energy: -144.487 where: short stacking energy: -73.112 Base-Backbone interact. energy: -0.311 local terms energy: -81.715742 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -228.714662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.714662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.714662 (E_RNA) where: Base-Base interactions energy: -148.308 where: short stacking energy: -67.669 Base-Backbone interact. energy: -0.006 local terms energy: -80.400671 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -20.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -190.667375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.667375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.667375 (E_RNA) where: Base-Base interactions energy: -127.063 where: short stacking energy: -56.298 Base-Backbone interact. energy: -0.781 local terms energy: -62.823649 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -7.218 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -15.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -188.426597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.426597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.426597 (E_RNA) where: Base-Base interactions energy: -113.401 where: short stacking energy: -55.519 Base-Backbone interact. energy: -0.246 local terms energy: -74.779613 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -12.817 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: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -175.223686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.223686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.223686 (E_RNA) where: Base-Base interactions energy: -115.646 where: short stacking energy: -42.885 Base-Backbone interact. energy: -0.168 local terms energy: -59.409748 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -92.697922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.697922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.697922 (E_RNA) where: Base-Base interactions energy: -36.212 where: short stacking energy: -36.212 Base-Backbone interact. energy: -0.042 local terms energy: -56.444327 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -8.280 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -101.229870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.229870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.229870 (E_RNA) where: Base-Base interactions energy: -41.972 where: short stacking energy: -38.859 Base-Backbone interact. energy: -0.019 local terms energy: -59.238646 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -10.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -108.237320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.237320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.237320 (E_RNA) where: Base-Base interactions energy: -51.275 where: short stacking energy: -49.547 Base-Backbone interact. energy: -0.034 local terms energy: -56.928040 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -10.190 flat angles P-C4'-P energy: -10.219 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: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -84.920369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.920369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.920369 (E_RNA) where: Base-Base interactions energy: -30.969 where: short stacking energy: -30.969 Base-Backbone interact. energy: -0.215 local terms energy: -53.735767 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -11.377 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -2.623 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: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -232.167145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.167145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.167145 (E_RNA) where: Base-Base interactions energy: -149.751 where: short stacking energy: -72.566 Base-Backbone interact. energy: -0.588 local terms energy: -81.828276 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -226.785298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.785298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.785298 (E_RNA) where: Base-Base interactions energy: -155.564 where: short stacking energy: -69.028 Base-Backbone interact. energy: -0.789 local terms energy: -70.432110 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -11.894 flat angles P-C4'-P energy: -7.773 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: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -210.987196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.987196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.987196 (E_RNA) where: Base-Base interactions energy: -139.233 where: short stacking energy: -60.372 Base-Backbone interact. energy: -0.077 local terms energy: -71.676757 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -15.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -219.252351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.252351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.252351 (E_RNA) where: Base-Base interactions energy: -147.207 where: short stacking energy: -66.351 Base-Backbone interact. energy: -0.007 local terms energy: -72.038457 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -181.541308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.541308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.541308 (E_RNA) where: Base-Base interactions energy: -115.444 where: short stacking energy: -48.944 Base-Backbone interact. energy: -0.346 local terms energy: -65.751969 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -10.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -175.733655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.733655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.733655 (E_RNA) where: Base-Base interactions energy: -108.856 where: short stacking energy: -47.840 Base-Backbone interact. energy: 0.559 local terms energy: -67.436891 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -99.564032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.564032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.564032 (E_RNA) where: Base-Base interactions energy: -42.334 where: short stacking energy: -38.799 Base-Backbone interact. energy: 0.528 local terms energy: -57.757784 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -3.157 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: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -97.949094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.949094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.949094 (E_RNA) where: Base-Base interactions energy: -57.045 where: short stacking energy: -34.057 Base-Backbone interact. energy: -0.963 local terms energy: -39.941036 where: bonds (distance) C4'-P energy: -9.070 bonds (distance) P-C4' energy: -9.399 flat angles C4'-P-C4' energy: -7.830 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -7.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -91.766789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.766789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.766789 (E_RNA) where: Base-Base interactions energy: -33.085 where: short stacking energy: -32.253 Base-Backbone interact. energy: -0.154 local terms energy: -58.527442 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -11.542 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -76.525459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.525459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.525459 (E_RNA) where: Base-Base interactions energy: -19.629 where: short stacking energy: -17.871 Base-Backbone interact. energy: -0.510 local terms energy: -56.386867 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: 1.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -232.161413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.161413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.161413 (E_RNA) where: Base-Base interactions energy: -147.776 where: short stacking energy: -68.796 Base-Backbone interact. energy: 0.117 local terms energy: -84.501875 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -19.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -223.677300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.677300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.677300 (E_RNA) where: Base-Base interactions energy: -147.649 where: short stacking energy: -68.014 Base-Backbone interact. energy: -0.244 local terms energy: -75.784195 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -235.120820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.120820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.120820 (E_RNA) where: Base-Base interactions energy: -156.009 where: short stacking energy: -76.146 Base-Backbone interact. energy: -0.002 local terms energy: -79.109833 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -12.131 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: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -219.913046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.913046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.913046 (E_RNA) where: Base-Base interactions energy: -146.514 where: short stacking energy: -67.210 Base-Backbone interact. energy: -0.018 local terms energy: -73.380857 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -213.536404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.536404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.536404 (E_RNA) where: Base-Base interactions energy: -132.870 where: short stacking energy: -61.007 Base-Backbone interact. energy: -0.701 local terms energy: -79.965438 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -174.529543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.529543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.529543 (E_RNA) where: Base-Base interactions energy: -106.612 where: short stacking energy: -44.531 Base-Backbone interact. energy: -0.058 local terms energy: -67.859320 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -8.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -104.213943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.213943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.213943 (E_RNA) where: Base-Base interactions energy: -56.564 where: short stacking energy: -46.207 Base-Backbone interact. energy: -0.171 local terms energy: -47.479245 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -9.798 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -7.857 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: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -85.590738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.590738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.590738 (E_RNA) where: Base-Base interactions energy: -31.300 where: short stacking energy: -23.697 Base-Backbone interact. energy: 0.153 local terms energy: -54.443193 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -1.192 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: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -91.086019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.086019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.086019 (E_RNA) where: Base-Base interactions energy: -40.160 where: short stacking energy: -35.978 Base-Backbone interact. energy: -0.086 local terms energy: -50.840298 where: bonds (distance) C4'-P energy: -8.494 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -90.444603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.444603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.444603 (E_RNA) where: Base-Base interactions energy: -35.901 where: short stacking energy: -34.365 Base-Backbone interact. energy: 2.151 local terms energy: -56.694800 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -222.886495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.886495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.886495 (E_RNA) where: Base-Base interactions energy: -146.032 where: short stacking energy: -70.199 Base-Backbone interact. energy: -0.209 local terms energy: -76.645614 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -15.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -232.199226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.199226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.199226 (E_RNA) where: Base-Base interactions energy: -147.092 where: short stacking energy: -74.159 Base-Backbone interact. energy: -0.006 local terms energy: -85.101109 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -244.749455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.749455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.749455 (E_RNA) where: Base-Base interactions energy: -158.273 where: short stacking energy: -73.909 Base-Backbone interact. energy: -1.018 local terms energy: -85.457931 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -14.663 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: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -217.775077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.775077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.775077 (E_RNA) where: Base-Base interactions energy: -148.839 where: short stacking energy: -66.359 Base-Backbone interact. energy: -0.062 local terms energy: -68.874078 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -16.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -215.021419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.021419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.021419 (E_RNA) where: Base-Base interactions energy: -137.170 where: short stacking energy: -60.961 Base-Backbone interact. energy: -0.003 local terms energy: -77.848339 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -9.557 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: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -185.169896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.169896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.169896 (E_RNA) where: Base-Base interactions energy: -115.051 where: short stacking energy: -54.732 Base-Backbone interact. energy: -0.122 local terms energy: -69.996847 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -14.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -102.148938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.148938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.148938 (E_RNA) where: Base-Base interactions energy: -53.576 where: short stacking energy: -36.014 Base-Backbone interact. energy: -0.000 local terms energy: -48.572794 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -2.218 tors. eta vs tors. theta energy: -4.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -112.162720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.162720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.162720 (E_RNA) where: Base-Base interactions energy: -59.598 where: short stacking energy: -38.596 Base-Backbone interact. energy: -1.109 local terms energy: -51.455661 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -10.523 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -5.818 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: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -77.384086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.384086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.384086 (E_RNA) where: Base-Base interactions energy: -24.676 where: short stacking energy: -24.676 Base-Backbone interact. energy: -0.574 local terms energy: -52.133805 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -2.690 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: 56 Temperature: 1.350000 Total energy: -79.825652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.825652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.825652 (E_RNA) where: Base-Base interactions energy: -30.278 where: short stacking energy: -28.310 Base-Backbone interact. energy: -0.108 local terms energy: -49.439315 where: bonds (distance) C4'-P energy: -9.861 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -3.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -222.372451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.372451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.372451 (E_RNA) where: Base-Base interactions energy: -143.761 where: short stacking energy: -75.937 Base-Backbone interact. energy: -0.330 local terms energy: -78.281904 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -231.886657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.886657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.886657 (E_RNA) where: Base-Base interactions energy: -150.983 where: short stacking energy: -69.317 Base-Backbone interact. energy: -0.009 local terms energy: -80.894594 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -220.032819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.032819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.032819 (E_RNA) where: Base-Base interactions energy: -146.281 where: short stacking energy: -71.391 Base-Backbone interact. energy: -0.021 local terms energy: -73.730898 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -17.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -222.116996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.116996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.116996 (E_RNA) where: Base-Base interactions energy: -147.259 where: short stacking energy: -67.620 Base-Backbone interact. energy: -0.630 local terms energy: -74.228897 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -11.211 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: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -224.094652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.094652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.094652 (E_RNA) where: Base-Base interactions energy: -148.657 where: short stacking energy: -68.087 Base-Backbone interact. energy: -0.330 local terms energy: -75.107991 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -19.225 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: 57 Temperature: 1.150000 Total energy: -174.831621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.831621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.831621 (E_RNA) where: Base-Base interactions energy: -94.498 where: short stacking energy: -54.222 Base-Backbone interact. energy: -0.065 local terms energy: -80.268695 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -116.801419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.801419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.801419 (E_RNA) where: Base-Base interactions energy: -54.399 where: short stacking energy: -54.203 Base-Backbone interact. energy: -0.050 local terms energy: -62.352592 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -11.791 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: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -94.678811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.678811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.678811 (E_RNA) where: Base-Base interactions energy: -45.006 where: short stacking energy: -40.259 Base-Backbone interact. energy: 1.491 local terms energy: -51.164236 where: bonds (distance) C4'-P energy: -10.619 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -10.109 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -8.903 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: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -98.289619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.289619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.289619 (E_RNA) where: Base-Base interactions energy: -37.154 where: short stacking energy: -36.792 Base-Backbone interact. energy: 1.532 local terms energy: -62.667833 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -8.628 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: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -77.318761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.318761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.318761 (E_RNA) where: Base-Base interactions energy: -28.349 where: short stacking energy: -17.933 Base-Backbone interact. energy: 1.556 local terms energy: -50.525672 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -12.811 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: 1.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -219.253437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.253437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.253437 (E_RNA) where: Base-Base interactions energy: -141.230 where: short stacking energy: -65.687 Base-Backbone interact. energy: -0.767 local terms energy: -77.256981 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -15.203 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: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -217.866657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.866657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.866657 (E_RNA) where: Base-Base interactions energy: -143.943 where: short stacking energy: -69.852 Base-Backbone interact. energy: -0.841 local terms energy: -73.082243 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -226.100743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.100743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.100743 (E_RNA) where: Base-Base interactions energy: -149.991 where: short stacking energy: -65.498 Base-Backbone interact. energy: -0.002 local terms energy: -76.108447 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -219.948692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.948692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.948692 (E_RNA) where: Base-Base interactions energy: -139.657 where: short stacking energy: -67.766 Base-Backbone interact. energy: -0.929 local terms energy: -79.363537 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -20.967 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: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -214.798136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.798136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.798136 (E_RNA) where: Base-Base interactions energy: -142.158 where: short stacking energy: -58.331 Base-Backbone interact. energy: -0.028 local terms energy: -72.611333 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -188.706351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.706351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.706351 (E_RNA) where: Base-Base interactions energy: -121.880 where: short stacking energy: -58.196 Base-Backbone interact. energy: -0.136 local terms energy: -66.690455 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -11.014 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -15.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -101.055153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.055153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.055153 (E_RNA) where: Base-Base interactions energy: -43.049 where: short stacking energy: -32.771 Base-Backbone interact. energy: -0.217 local terms energy: -57.788996 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -11.493 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -9.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -90.280253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.280253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.280253 (E_RNA) where: Base-Base interactions energy: -26.895 where: short stacking energy: -25.959 Base-Backbone interact. energy: 0.290 local terms energy: -63.675210 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -5.585 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: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -90.205989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.205989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.205989 (E_RNA) where: Base-Base interactions energy: -51.235 where: short stacking energy: -40.323 Base-Backbone interact. energy: -0.133 local terms energy: -38.837782 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -8.975 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -0.089 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: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -83.309520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.309520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.309520 (E_RNA) where: Base-Base interactions energy: -40.836 where: short stacking energy: -32.822 Base-Backbone interact. energy: -0.006 local terms energy: -42.467520 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -12.118 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -3.672 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -223.374438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.374438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.374438 (E_RNA) where: Base-Base interactions energy: -142.715 where: short stacking energy: -61.549 Base-Backbone interact. energy: 0.365 local terms energy: -81.025124 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -10.276 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: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -220.395356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.395356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.395356 (E_RNA) where: Base-Base interactions energy: -139.753 where: short stacking energy: -66.692 Base-Backbone interact. energy: 0.698 local terms energy: -81.339760 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -221.296021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.296021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.296021 (E_RNA) where: Base-Base interactions energy: -145.013 where: short stacking energy: -65.686 Base-Backbone interact. energy: -0.606 local terms energy: -75.676845 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -219.602138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.602138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.602138 (E_RNA) where: Base-Base interactions energy: -145.382 where: short stacking energy: -62.627 Base-Backbone interact. energy: -0.387 local terms energy: -73.832956 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -18.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -203.634636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.634636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.634636 (E_RNA) where: Base-Base interactions energy: -135.521 where: short stacking energy: -64.622 Base-Backbone interact. energy: -0.771 local terms energy: -67.342393 where: bonds (distance) C4'-P energy: -9.542 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -9.641 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: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -178.513394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.513394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.513394 (E_RNA) where: Base-Base interactions energy: -114.493 where: short stacking energy: -53.775 Base-Backbone interact. energy: -0.053 local terms energy: -63.967992 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -12.809 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: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -107.206846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.206846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.206846 (E_RNA) where: Base-Base interactions energy: -49.455 where: short stacking energy: -40.574 Base-Backbone interact. energy: 0.021 local terms energy: -57.773041 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -7.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -91.582022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.582022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.582022 (E_RNA) where: Base-Base interactions energy: -39.570 where: short stacking energy: -29.165 Base-Backbone interact. energy: -0.429 local terms energy: -51.583299 where: bonds (distance) C4'-P energy: -7.896 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -3.862 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: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -88.562639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.562639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.562639 (E_RNA) where: Base-Base interactions energy: -33.113 where: short stacking energy: -33.113 Base-Backbone interact. energy: -0.307 local terms energy: -55.143226 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -4.647 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: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -75.593056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.593056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.593056 (E_RNA) where: Base-Base interactions energy: -28.809 where: short stacking energy: -28.809 Base-Backbone interact. energy: -0.171 local terms energy: -46.612532 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -9.015 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: 1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -217.733058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.733058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.733058 (E_RNA) where: Base-Base interactions energy: -136.734 where: short stacking energy: -61.517 Base-Backbone interact. energy: -0.138 local terms energy: -80.861658 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -18.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -229.668351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.668351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.668351 (E_RNA) where: Base-Base interactions energy: -152.600 where: short stacking energy: -79.400 Base-Backbone interact. energy: -0.770 local terms energy: -76.297575 where: bonds (distance) C4'-P energy: -12.230 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -213.982636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.982636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.982636 (E_RNA) where: Base-Base interactions energy: -140.619 where: short stacking energy: -58.498 Base-Backbone interact. energy: -0.124 local terms energy: -73.239490 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -9.190 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: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -206.319903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.319903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.319903 (E_RNA) where: Base-Base interactions energy: -141.562 where: short stacking energy: -57.211 Base-Backbone interact. energy: -0.358 local terms energy: -64.399907 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -16.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -158.099416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.099416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.099416 (E_RNA) where: Base-Base interactions energy: -97.355 where: short stacking energy: -46.639 Base-Backbone interact. energy: -0.011 local terms energy: -60.733068 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -11.804 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -13.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -179.747137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.747137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.747137 (E_RNA) where: Base-Base interactions energy: -118.939 where: short stacking energy: -38.773 Base-Backbone interact. energy: -0.218 local terms energy: -60.590403 where: bonds (distance) C4'-P energy: -9.820 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -9.569 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: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -94.747969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.747969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.747969 (E_RNA) where: Base-Base interactions energy: -47.914 where: short stacking energy: -26.972 Base-Backbone interact. energy: -0.278 local terms energy: -46.555229 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -10.221 flat angles P-C4'-P energy: -4.231 tors. eta vs tors. theta energy: -2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -82.097148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.097148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.097148 (E_RNA) where: Base-Base interactions energy: -28.117 where: short stacking energy: -28.117 Base-Backbone interact. energy: 2.519 local terms energy: -56.499766 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -1.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -88.932758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.932758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.932758 (E_RNA) where: Base-Base interactions energy: -35.125 where: short stacking energy: -34.806 Base-Backbone interact. energy: -0.285 local terms energy: -53.522624 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -6.953 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -8.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -74.711925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.711925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.711925 (E_RNA) where: Base-Base interactions energy: -22.558 where: short stacking energy: -21.481 Base-Backbone interact. energy: 0.224 local terms energy: -52.377997 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: 0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -222.757476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.757476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.757476 (E_RNA) where: Base-Base interactions energy: -146.330 where: short stacking energy: -68.365 Base-Backbone interact. energy: -0.306 local terms energy: -76.121366 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -242.476354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.476354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.476354 (E_RNA) where: Base-Base interactions energy: -159.807 where: short stacking energy: -65.845 Base-Backbone interact. energy: -0.885 local terms energy: -81.784698 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -223.241351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.241351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.241351 (E_RNA) where: Base-Base interactions energy: -143.558 where: short stacking energy: -66.669 Base-Backbone interact. energy: -0.245 local terms energy: -79.438349 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -217.699223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.699223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.699223 (E_RNA) where: Base-Base interactions energy: -141.404 where: short stacking energy: -72.017 Base-Backbone interact. energy: -0.271 local terms energy: -76.023967 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -20.064 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: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -158.367212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.367212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.367212 (E_RNA) where: Base-Base interactions energy: -104.902 where: short stacking energy: -48.635 Base-Backbone interact. energy: -0.680 local terms energy: -52.785545 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -11.911 flat angles C4'-P-C4' energy: -8.043 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -8.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -206.862926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.862926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.862926 (E_RNA) where: Base-Base interactions energy: -133.064 where: short stacking energy: -62.411 Base-Backbone interact. energy: -0.034 local terms energy: -73.764619 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -104.800333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.800333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.800333 (E_RNA) where: Base-Base interactions energy: -48.485 where: short stacking energy: -32.596 Base-Backbone interact. energy: -0.397 local terms energy: -55.917687 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -3.256 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -11.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -98.238429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.238429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.238429 (E_RNA) where: Base-Base interactions energy: -47.529 where: short stacking energy: -26.482 Base-Backbone interact. energy: -0.801 local terms energy: -49.908307 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -9.006 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -94.201435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.201435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.201435 (E_RNA) where: Base-Base interactions energy: -36.693 where: short stacking energy: -36.693 Base-Backbone interact. energy: -0.234 local terms energy: -57.275046 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -8.020 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: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -82.377175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.377175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.377175 (E_RNA) where: Base-Base interactions energy: -29.206 where: short stacking energy: -17.888 Base-Backbone interact. energy: -0.106 local terms energy: -53.065566 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -239.763323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.763323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.763323 (E_RNA) where: Base-Base interactions energy: -156.450 where: short stacking energy: -64.528 Base-Backbone interact. energy: -0.014 local terms energy: -83.298922 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -12.882 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: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -221.512588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.512588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.512588 (E_RNA) where: Base-Base interactions energy: -139.319 where: short stacking energy: -70.594 Base-Backbone interact. energy: 1.669 local terms energy: -83.862603 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -13.476 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: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -225.618331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.618331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.618331 (E_RNA) where: Base-Base interactions energy: -150.327 where: short stacking energy: -67.084 Base-Backbone interact. energy: -0.614 local terms energy: -74.677252 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -18.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -223.542801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.542801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.542801 (E_RNA) where: Base-Base interactions energy: -146.395 where: short stacking energy: -68.454 Base-Backbone interact. energy: -0.001 local terms energy: -77.146885 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -222.897807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.897807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.897807 (E_RNA) where: Base-Base interactions energy: -142.539 where: short stacking energy: -65.305 Base-Backbone interact. energy: -0.003 local terms energy: -80.355251 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -158.847352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.847352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.847352 (E_RNA) where: Base-Base interactions energy: -91.784 where: short stacking energy: -47.758 Base-Backbone interact. energy: -0.334 local terms energy: -66.729831 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -10.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -94.428889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.428889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.428889 (E_RNA) where: Base-Base interactions energy: -36.720 where: short stacking energy: -32.916 Base-Backbone interact. energy: -0.079 local terms energy: -57.630626 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -93.128152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.128152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.128152 (E_RNA) where: Base-Base interactions energy: -40.611 where: short stacking energy: -40.611 Base-Backbone interact. energy: -0.198 local terms energy: -52.319164 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -8.542 flat angles C4'-P-C4' energy: -9.987 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -11.447 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: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -85.432170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.432170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.432170 (E_RNA) where: Base-Base interactions energy: -31.735 where: short stacking energy: -30.610 Base-Backbone interact. energy: 1.036 local terms energy: -54.733287 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -3.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -79.175248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.175248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.175248 (E_RNA) where: Base-Base interactions energy: -29.329 where: short stacking energy: -22.522 Base-Backbone interact. energy: -0.110 local terms energy: -49.736420 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -3.138 tors. eta vs tors. theta energy: -0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -246.842259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.842259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.842259 (E_RNA) where: Base-Base interactions energy: -171.442 where: short stacking energy: -73.538 Base-Backbone interact. energy: -0.001 local terms energy: -75.399534 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -229.116384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.116384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.116384 (E_RNA) where: Base-Base interactions energy: -151.348 where: short stacking energy: -71.025 Base-Backbone interact. energy: -0.005 local terms energy: -77.763469 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -8.706 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: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -215.105135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.105135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.105135 (E_RNA) where: Base-Base interactions energy: -133.227 where: short stacking energy: -64.241 Base-Backbone interact. energy: -0.552 local terms energy: -81.325654 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -220.105088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.105088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.105088 (E_RNA) where: Base-Base interactions energy: -144.601 where: short stacking energy: -66.566 Base-Backbone interact. energy: -0.090 local terms energy: -75.413591 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -212.543582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.543582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.543582 (E_RNA) where: Base-Base interactions energy: -139.555 where: short stacking energy: -62.207 Base-Backbone interact. energy: -0.440 local terms energy: -72.548160 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -163.712405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.712405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.712405 (E_RNA) where: Base-Base interactions energy: -96.330 where: short stacking energy: -48.779 Base-Backbone interact. energy: -0.156 local terms energy: -67.226420 where: bonds (distance) C4'-P energy: -10.358 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -14.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -94.782225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.782225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.782225 (E_RNA) where: Base-Base interactions energy: -34.946 where: short stacking energy: -33.712 Base-Backbone interact. energy: -0.265 local terms energy: -59.571775 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -93.931935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.931935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.931935 (E_RNA) where: Base-Base interactions energy: -42.542 where: short stacking energy: -36.312 Base-Backbone interact. energy: -0.127 local terms energy: -51.262668 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -8.271 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -81.251273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.251273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.251273 (E_RNA) where: Base-Base interactions energy: -27.758 where: short stacking energy: -27.758 Base-Backbone interact. energy: -1.306 local terms energy: -52.187184 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: -0.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -76.800624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.800624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.800624 (E_RNA) where: Base-Base interactions energy: -24.798 where: short stacking energy: -26.898 Base-Backbone interact. energy: 0.406 local terms energy: -52.408964 where: bonds (distance) C4'-P energy: -11.264 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -7.970 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: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -232.410763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.410763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.410763 (E_RNA) where: Base-Base interactions energy: -145.935 where: short stacking energy: -70.294 Base-Backbone interact. energy: -0.020 local terms energy: -86.454929 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -237.244152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.244152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.244152 (E_RNA) where: Base-Base interactions energy: -161.373 where: short stacking energy: -71.361 Base-Backbone interact. energy: -0.104 local terms energy: -75.766671 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -12.358 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -11.090 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: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -229.002851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.002851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.002851 (E_RNA) where: Base-Base interactions energy: -150.177 where: short stacking energy: -72.349 Base-Backbone interact. energy: -0.207 local terms energy: -78.619006 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -20.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -213.566228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.566228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.566228 (E_RNA) where: Base-Base interactions energy: -134.061 where: short stacking energy: -60.552 Base-Backbone interact. energy: -0.766 local terms energy: -78.738295 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -18.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -211.411108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.411108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.411108 (E_RNA) where: Base-Base interactions energy: -147.671 where: short stacking energy: -60.301 Base-Backbone interact. energy: -0.148 local terms energy: -63.591888 where: bonds (distance) C4'-P energy: -11.091 bonds (distance) P-C4' energy: -9.831 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -16.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -143.701011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.701011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.701011 (E_RNA) where: Base-Base interactions energy: -88.099 where: short stacking energy: -37.159 Base-Backbone interact. energy: -0.214 local terms energy: -55.388059 where: bonds (distance) C4'-P energy: -8.789 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -7.504 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: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -100.978522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.978522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.978522 (E_RNA) where: Base-Base interactions energy: -48.872 where: short stacking energy: -48.545 Base-Backbone interact. energy: -0.011 local terms energy: -52.094892 where: bonds (distance) C4'-P energy: -6.677 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -8.994 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: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -87.791861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.791861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.791861 (E_RNA) where: Base-Base interactions energy: -29.149 where: short stacking energy: -29.149 Base-Backbone interact. energy: -0.119 local terms energy: -58.524176 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -12.359 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -2.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -83.633493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.633493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.633493 (E_RNA) where: Base-Base interactions energy: -37.083 where: short stacking energy: -34.152 Base-Backbone interact. energy: -0.035 local terms energy: -46.514775 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -10.872 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -100.827135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.827135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.827135 (E_RNA) where: Base-Base interactions energy: -50.583 where: short stacking energy: -44.560 Base-Backbone interact. energy: 0.625 local terms energy: -50.868570 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -8.241 flat angles P-C4'-P energy: -4.336 tors. eta vs tors. theta energy: -11.458 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: 65 Temperature: 0.900000 Total energy: -233.282352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.282352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.282352 (E_RNA) where: Base-Base interactions energy: -151.664 where: short stacking energy: -73.793 Base-Backbone interact. energy: -0.052 local terms energy: -81.566961 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -21.232 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: 65 Temperature: 0.950000 Total energy: -232.079569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.079569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.079569 (E_RNA) where: Base-Base interactions energy: -156.549 where: short stacking energy: -72.624 Base-Backbone interact. energy: -0.117 local terms energy: -75.413795 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -11.450 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -226.180560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.180560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.180560 (E_RNA) where: Base-Base interactions energy: -152.088 where: short stacking energy: -61.936 Base-Backbone interact. energy: -0.096 local terms energy: -73.995711 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -213.825696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.825696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.825696 (E_RNA) where: Base-Base interactions energy: -146.832 where: short stacking energy: -56.895 Base-Backbone interact. energy: -0.205 local terms energy: -66.788590 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: -16.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -184.773273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.773273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.773273 (E_RNA) where: Base-Base interactions energy: -124.976 where: short stacking energy: -61.550 Base-Backbone interact. energy: -0.618 local terms energy: -59.180083 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -7.379 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -14.455 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: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -146.391835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.391835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.391835 (E_RNA) where: Base-Base interactions energy: -85.039 where: short stacking energy: -46.247 Base-Backbone interact. energy: -0.081 local terms energy: -61.271376 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -8.570 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: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -89.013384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.013384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.013384 (E_RNA) where: Base-Base interactions energy: -32.698 where: short stacking energy: -31.232 Base-Backbone interact. energy: -0.148 local terms energy: -56.166845 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -1.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -89.106763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.106763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.106763 (E_RNA) where: Base-Base interactions energy: -36.939 where: short stacking energy: -33.511 Base-Backbone interact. energy: -0.181 local terms energy: -51.987385 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -85.864653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.864653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.864653 (E_RNA) where: Base-Base interactions energy: -39.056 where: short stacking energy: -35.971 Base-Backbone interact. energy: -0.097 local terms energy: -46.711920 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -7.436 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -5.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -86.626509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.626509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.626509 (E_RNA) where: Base-Base interactions energy: -27.183 where: short stacking energy: -27.183 Base-Backbone interact. energy: -0.057 local terms energy: -59.386609 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -2.243 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: 66 Temperature: 0.900000 Total energy: -230.695273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.695273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.695273 (E_RNA) where: Base-Base interactions energy: -148.045 where: short stacking energy: -70.281 Base-Backbone interact. energy: -0.008 local terms energy: -82.642338 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -231.563886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.563886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.563886 (E_RNA) where: Base-Base interactions energy: -151.400 where: short stacking energy: -71.314 Base-Backbone interact. energy: -0.148 local terms energy: -80.016197 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -10.641 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: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -224.206577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.206577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.206577 (E_RNA) where: Base-Base interactions energy: -146.636 where: short stacking energy: -62.605 Base-Backbone interact. energy: -0.026 local terms energy: -77.545512 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -3.777 tors. eta vs tors. theta energy: -23.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -223.514186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.514186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.514186 (E_RNA) where: Base-Base interactions energy: -149.790 where: short stacking energy: -65.586 Base-Backbone interact. energy: -0.007 local terms energy: -73.717535 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -197.193048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.193048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.193048 (E_RNA) where: Base-Base interactions energy: -119.463 where: short stacking energy: -53.715 Base-Backbone interact. energy: -0.130 local terms energy: -77.599941 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -18.144 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: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -158.826852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.826852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.826852 (E_RNA) where: Base-Base interactions energy: -92.899 where: short stacking energy: -46.651 Base-Backbone interact. energy: -0.349 local terms energy: -65.578592 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -8.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -103.027898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.027898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.027898 (E_RNA) where: Base-Base interactions energy: -49.762 where: short stacking energy: -38.578 Base-Backbone interact. energy: -0.449 local terms energy: -52.817392 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -85.521638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.521638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.521638 (E_RNA) where: Base-Base interactions energy: -28.793 where: short stacking energy: -28.690 Base-Backbone interact. energy: -0.112 local terms energy: -56.616526 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -5.219 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: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -90.046116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.046116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.046116 (E_RNA) where: Base-Base interactions energy: -32.474 where: short stacking energy: -32.062 Base-Backbone interact. energy: -0.070 local terms energy: -57.501961 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -12.476 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -5.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -83.196696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.196696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.196696 (E_RNA) where: Base-Base interactions energy: -39.380 where: short stacking energy: -39.380 Base-Backbone interact. energy: -0.122 local terms energy: -43.694853 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -8.647 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -6.448 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: 67 Temperature: 0.900000 Total energy: -231.616224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.616224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.616224 (E_RNA) where: Base-Base interactions energy: -149.536 where: short stacking energy: -65.889 Base-Backbone interact. energy: -0.017 local terms energy: -82.063025 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -228.632600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.632600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.632600 (E_RNA) where: Base-Base interactions energy: -139.965 where: short stacking energy: -66.215 Base-Backbone interact. energy: -0.191 local terms energy: -88.476273 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -218.635048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.635048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.635048 (E_RNA) where: Base-Base interactions energy: -145.554 where: short stacking energy: -64.698 Base-Backbone interact. energy: -0.205 local terms energy: -72.875781 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -18.894 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: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -239.038805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.038805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.038805 (E_RNA) where: Base-Base interactions energy: -156.422 where: short stacking energy: -72.177 Base-Backbone interact. energy: -0.652 local terms energy: -81.964310 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -192.172810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.172810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.172810 (E_RNA) where: Base-Base interactions energy: -127.505 where: short stacking energy: -66.804 Base-Backbone interact. energy: -0.002 local terms energy: -64.665635 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -10.644 flat angles P-C4'-P energy: -7.487 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: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -156.071088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.071088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.071088 (E_RNA) where: Base-Base interactions energy: -89.973 where: short stacking energy: -52.932 Base-Backbone interact. energy: 0.540 local terms energy: -66.638180 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -85.119902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.119902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.119902 (E_RNA) where: Base-Base interactions energy: -31.465 where: short stacking energy: -26.347 Base-Backbone interact. energy: -0.519 local terms energy: -53.135503 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -10.486 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: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -84.724128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.724128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.724128 (E_RNA) where: Base-Base interactions energy: -35.318 where: short stacking energy: -22.352 Base-Backbone interact. energy: -1.353 local terms energy: -48.053301 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -9.485 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: 0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -77.407112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.407112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.407112 (E_RNA) where: Base-Base interactions energy: -24.396 where: short stacking energy: -23.940 Base-Backbone interact. energy: 0.167 local terms energy: -53.178419 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -9.814 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: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -78.584177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.584177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.584177 (E_RNA) where: Base-Base interactions energy: -29.841 where: short stacking energy: -29.841 Base-Backbone interact. energy: -0.018 local terms energy: -48.724486 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -6.600 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -5.930 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: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -229.925827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.925827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.925827 (E_RNA) where: Base-Base interactions energy: -150.794 where: short stacking energy: -65.737 Base-Backbone interact. energy: -0.068 local terms energy: -79.063677 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -228.012134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.012134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.012134 (E_RNA) where: Base-Base interactions energy: -144.821 where: short stacking energy: -69.175 Base-Backbone interact. energy: -0.075 local terms energy: -83.115768 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -210.864341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.864341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.864341 (E_RNA) where: Base-Base interactions energy: -140.319 where: short stacking energy: -65.316 Base-Backbone interact. energy: -0.650 local terms energy: -69.896204 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -15.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -221.828190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.828190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.828190 (E_RNA) where: Base-Base interactions energy: -144.665 where: short stacking energy: -70.247 Base-Backbone interact. energy: -0.592 local terms energy: -76.571631 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -202.700159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.700159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.700159 (E_RNA) where: Base-Base interactions energy: -133.301 where: short stacking energy: -64.400 Base-Backbone interact. energy: -0.278 local terms energy: -69.121692 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -152.155691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.155691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.155691 (E_RNA) where: Base-Base interactions energy: -88.079 where: short stacking energy: -48.725 Base-Backbone interact. energy: -0.040 local terms energy: -64.036403 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -8.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -92.098631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.098631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.098631 (E_RNA) where: Base-Base interactions energy: -38.001 where: short stacking energy: -38.001 Base-Backbone interact. energy: -0.131 local terms energy: -53.966529 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -9.432 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -5.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -97.465564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.465564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.465564 (E_RNA) where: Base-Base interactions energy: -35.288 where: short stacking energy: -35.288 Base-Backbone interact. energy: -0.103 local terms energy: -62.073847 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -88.348249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.348249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.348249 (E_RNA) where: Base-Base interactions energy: -30.639 where: short stacking energy: -27.330 Base-Backbone interact. energy: 0.540 local terms energy: -58.249755 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -0.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -84.350050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.350050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.350050 (E_RNA) where: Base-Base interactions energy: -34.033 where: short stacking energy: -34.033 Base-Backbone interact. energy: -0.040 local terms energy: -50.277032 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -0.748 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: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -232.163095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.163095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.163095 (E_RNA) where: Base-Base interactions energy: -146.141 where: short stacking energy: -66.198 Base-Backbone interact. energy: -0.021 local terms energy: -86.001074 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -19.908 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: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -233.829994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.829994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.829994 (E_RNA) where: Base-Base interactions energy: -147.478 where: short stacking energy: -68.929 Base-Backbone interact. energy: -0.689 local terms energy: -85.663781 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -22.197 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: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -212.183310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.183310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.183310 (E_RNA) where: Base-Base interactions energy: -138.485 where: short stacking energy: -62.849 Base-Backbone interact. energy: 0.721 local terms energy: -74.419469 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -203.876121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.876121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.876121 (E_RNA) where: Base-Base interactions energy: -137.153 where: short stacking energy: -67.899 Base-Backbone interact. energy: 1.048 local terms energy: -67.771067 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -9.836 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: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -226.012725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.012725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.012725 (E_RNA) where: Base-Base interactions energy: -139.904 where: short stacking energy: -69.884 Base-Backbone interact. energy: -0.123 local terms energy: -85.985906 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -21.157 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: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -159.862400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.862400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.862400 (E_RNA) where: Base-Base interactions energy: -97.374 where: short stacking energy: -48.063 Base-Backbone interact. energy: -0.835 local terms energy: -61.653620 where: bonds (distance) C4'-P energy: -10.945 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -9.024 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: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -111.229190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.229190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.229190 (E_RNA) where: Base-Base interactions energy: -60.779 where: short stacking energy: -52.099 Base-Backbone interact. energy: -0.096 local terms energy: -50.354121 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -10.725 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -7.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -91.386004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.386004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.386004 (E_RNA) where: Base-Base interactions energy: -39.782 where: short stacking energy: -37.424 Base-Backbone interact. energy: -0.039 local terms energy: -51.565007 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -9.282 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -3.665 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: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -92.709113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.709113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.709113 (E_RNA) where: Base-Base interactions energy: -40.115 where: short stacking energy: -39.429 Base-Backbone interact. energy: -0.911 local terms energy: -51.682997 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -6.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -76.116664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.116664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.116664 (E_RNA) where: Base-Base interactions energy: -29.159 where: short stacking energy: -26.573 Base-Backbone interact. energy: -0.052 local terms energy: -46.905637 where: bonds (distance) C4'-P energy: -7.254 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -234.748835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.748835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.748835 (E_RNA) where: Base-Base interactions energy: -152.657 where: short stacking energy: -67.756 Base-Backbone interact. energy: -0.001 local terms energy: -82.091355 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -229.296918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.296918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.296918 (E_RNA) where: Base-Base interactions energy: -146.690 where: short stacking energy: -71.146 Base-Backbone interact. energy: 1.688 local terms energy: -84.295147 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -218.102494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.102494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.102494 (E_RNA) where: Base-Base interactions energy: -142.235 where: short stacking energy: -61.784 Base-Backbone interact. energy: -0.662 local terms energy: -75.204700 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -195.479093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.479093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.479093 (E_RNA) where: Base-Base interactions energy: -130.443 where: short stacking energy: -64.194 Base-Backbone interact. energy: -0.057 local terms energy: -64.979819 where: bonds (distance) C4'-P energy: -10.155 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -191.556082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.556082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.556082 (E_RNA) where: Base-Base interactions energy: -124.202 where: short stacking energy: -62.943 Base-Backbone interact. energy: -1.090 local terms energy: -66.263968 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -16.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -167.201656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.201656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.201656 (E_RNA) where: Base-Base interactions energy: -105.942 where: short stacking energy: -40.166 Base-Backbone interact. energy: -0.390 local terms energy: -60.869931 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -11.314 flat angles C4'-P-C4' energy: -11.102 flat angles P-C4'-P energy: -11.581 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: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -98.724284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.724284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.724284 (E_RNA) where: Base-Base interactions energy: -56.058 where: short stacking energy: -40.394 Base-Backbone interact. energy: 1.926 local terms energy: -44.592367 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -10.467 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -2.414 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: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -86.922630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.922630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.922630 (E_RNA) where: Base-Base interactions energy: -28.348 where: short stacking energy: -25.531 Base-Backbone interact. energy: 0.330 local terms energy: -58.904983 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -8.816 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: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -98.772214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.772214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.772214 (E_RNA) where: Base-Base interactions energy: -40.297 where: short stacking energy: -32.723 Base-Backbone interact. energy: -0.423 local terms energy: -58.052246 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -11.879 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -6.267 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: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -80.511225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.511225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.511225 (E_RNA) where: Base-Base interactions energy: -38.676 where: short stacking energy: -29.359 Base-Backbone interact. energy: -0.303 local terms energy: -41.531835 where: bonds (distance) C4'-P energy: -9.837 bonds (distance) P-C4' energy: -8.979 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -3.882 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -232.047260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.047260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.047260 (E_RNA) where: Base-Base interactions energy: -153.073 where: short stacking energy: -74.192 Base-Backbone interact. energy: -0.000 local terms energy: -78.973780 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -230.147672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.147672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.147672 (E_RNA) where: Base-Base interactions energy: -153.102 where: short stacking energy: -67.089 Base-Backbone interact. energy: 0.173 local terms energy: -77.218954 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -234.489599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.489599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.489599 (E_RNA) where: Base-Base interactions energy: -161.036 where: short stacking energy: -70.895 Base-Backbone interact. energy: -0.467 local terms energy: -72.986413 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -221.400297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.400297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.400297 (E_RNA) where: Base-Base interactions energy: -153.599 where: short stacking energy: -63.928 Base-Backbone interact. energy: -0.004 local terms energy: -67.797005 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -11.592 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -18.178 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: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -181.921534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.921534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.921534 (E_RNA) where: Base-Base interactions energy: -121.286 where: short stacking energy: -54.757 Base-Backbone interact. energy: -0.874 local terms energy: -59.761332 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -7.515 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -17.854 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: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -161.205467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.205467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.205467 (E_RNA) where: Base-Base interactions energy: -103.043 where: short stacking energy: -52.196 Base-Backbone interact. energy: -0.223 local terms energy: -57.940200 where: bonds (distance) C4'-P energy: -10.144 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -12.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -84.909582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.909582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.909582 (E_RNA) where: Base-Base interactions energy: -35.260 where: short stacking energy: -28.916 Base-Backbone interact. energy: 0.320 local terms energy: -49.969320 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -10.171 flat angles P-C4'-P energy: -4.832 tors. eta vs tors. theta energy: -2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -87.561926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.561926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.561926 (E_RNA) where: Base-Base interactions energy: -27.873 where: short stacking energy: -25.038 Base-Backbone interact. energy: -0.027 local terms energy: -59.662718 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -90.876296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.876296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.876296 (E_RNA) where: Base-Base interactions energy: -47.274 where: short stacking energy: -28.073 Base-Backbone interact. energy: -0.165 local terms energy: -43.437023 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -7.169 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: 0.821 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: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -79.755605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.755605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.755605 (E_RNA) where: Base-Base interactions energy: -25.286 where: short stacking energy: -25.286 Base-Backbone interact. energy: 0.077 local terms energy: -54.546888 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -11.858 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -2.328 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: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -227.735126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.735126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.735126 (E_RNA) where: Base-Base interactions energy: -149.641 where: short stacking energy: -70.180 Base-Backbone interact. energy: -0.265 local terms energy: -77.829007 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -232.136491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.136491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.136491 (E_RNA) where: Base-Base interactions energy: -152.348 where: short stacking energy: -78.774 Base-Backbone interact. energy: -0.178 local terms energy: -79.610647 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -21.973 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: 72 Temperature: 1.000000 Total energy: -223.248723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.248723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.248723 (E_RNA) where: Base-Base interactions energy: -144.299 where: short stacking energy: -68.833 Base-Backbone interact. energy: -0.258 local terms energy: -78.692515 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -231.022381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.022381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.022381 (E_RNA) where: Base-Base interactions energy: -148.955 where: short stacking energy: -63.355 Base-Backbone interact. energy: -0.547 local terms energy: -81.520134 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -18.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -178.751012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.751012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.751012 (E_RNA) where: Base-Base interactions energy: -119.236 where: short stacking energy: -47.839 Base-Backbone interact. energy: -0.047 local terms energy: -59.468056 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -10.232 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -9.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -177.166807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.166807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.166807 (E_RNA) where: Base-Base interactions energy: -116.476 where: short stacking energy: -54.043 Base-Backbone interact. energy: -0.123 local terms energy: -60.567044 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -9.507 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -13.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -92.227365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.227365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.227365 (E_RNA) where: Base-Base interactions energy: -35.190 where: short stacking energy: -30.696 Base-Backbone interact. energy: 0.590 local terms energy: -57.626852 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -4.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -96.958613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.958613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.958613 (E_RNA) where: Base-Base interactions energy: -33.850 where: short stacking energy: -26.495 Base-Backbone interact. energy: 0.751 local terms energy: -63.860357 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -87.064578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.064578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.064578 (E_RNA) where: Base-Base interactions energy: -37.063 where: short stacking energy: -36.307 Base-Backbone interact. energy: -0.693 local terms energy: -49.308257 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -9.770 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -4.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -79.518471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.518471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.518471 (E_RNA) where: Base-Base interactions energy: -29.458 where: short stacking energy: -29.458 Base-Backbone interact. energy: -0.260 local terms energy: -49.800061 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -5.512 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: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -234.108120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.108120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.108120 (E_RNA) where: Base-Base interactions energy: -147.590 where: short stacking energy: -69.410 Base-Backbone interact. energy: -0.003 local terms energy: -86.515018 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -23.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -224.956945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.956945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.956945 (E_RNA) where: Base-Base interactions energy: -149.915 where: short stacking energy: -71.574 Base-Backbone interact. energy: -0.616 local terms energy: -74.426285 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -11.956 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: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -231.848986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.848986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.848986 (E_RNA) where: Base-Base interactions energy: -152.124 where: short stacking energy: -72.269 Base-Backbone interact. energy: -0.000 local terms energy: -79.724965 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -22.655 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: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -227.934428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.934428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.934428 (E_RNA) where: Base-Base interactions energy: -153.825 where: short stacking energy: -63.024 Base-Backbone interact. energy: -0.768 local terms energy: -73.341141 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -184.071715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.071715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.071715 (E_RNA) where: Base-Base interactions energy: -113.905 where: short stacking energy: -52.403 Base-Backbone interact. energy: -0.013 local terms energy: -70.154318 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -11.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -189.391850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.391850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.391850 (E_RNA) where: Base-Base interactions energy: -120.390 where: short stacking energy: -48.326 Base-Backbone interact. energy: -0.166 local terms energy: -68.835116 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -12.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -96.176806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.176806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.176806 (E_RNA) where: Base-Base interactions energy: -47.078 where: short stacking energy: -33.325 Base-Backbone interact. energy: -0.963 local terms energy: -48.135545 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -4.136 tors. eta vs tors. theta energy: -0.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -95.535496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.535496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.535496 (E_RNA) where: Base-Base interactions energy: -38.421 where: short stacking energy: -27.409 Base-Backbone interact. energy: -0.122 local terms energy: -56.992692 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -6.154 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: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -93.184697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.184697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.184697 (E_RNA) where: Base-Base interactions energy: -45.854 where: short stacking energy: -30.210 Base-Backbone interact. energy: -0.209 local terms energy: -47.121771 where: bonds (distance) C4'-P energy: -10.255 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -11.052 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -5.825 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: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -92.069593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.069593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.069593 (E_RNA) where: Base-Base interactions energy: -38.881 where: short stacking energy: -24.154 Base-Backbone interact. energy: -0.144 local terms energy: -53.044578 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -10.594 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -3.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -231.532359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.532359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.532359 (E_RNA) where: Base-Base interactions energy: -151.080 where: short stacking energy: -72.967 Base-Backbone interact. energy: -0.082 local terms energy: -80.370962 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -9.547 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: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -225.766149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.766149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.766149 (E_RNA) where: Base-Base interactions energy: -147.030 where: short stacking energy: -66.545 Base-Backbone interact. energy: -0.016 local terms energy: -78.720198 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -210.090720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.090720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.090720 (E_RNA) where: Base-Base interactions energy: -137.527 where: short stacking energy: -56.976 Base-Backbone interact. energy: -0.177 local terms energy: -72.386986 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -216.527422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.527422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.527422 (E_RNA) where: Base-Base interactions energy: -142.481 where: short stacking energy: -61.524 Base-Backbone interact. energy: -0.717 local terms energy: -73.328902 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -16.629 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: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -170.874865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.874865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.874865 (E_RNA) where: Base-Base interactions energy: -118.194 where: short stacking energy: -47.419 Base-Backbone interact. energy: -0.284 local terms energy: -52.397373 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -10.623 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -178.153605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.153605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.153605 (E_RNA) where: Base-Base interactions energy: -115.444 where: short stacking energy: -55.350 Base-Backbone interact. energy: -0.286 local terms energy: -62.423299 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -11.637 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -8.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -109.164098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.164098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.164098 (E_RNA) where: Base-Base interactions energy: -47.147 where: short stacking energy: -47.147 Base-Backbone interact. energy: -0.098 local terms energy: -61.918392 where: bonds (distance) C4'-P energy: -10.079 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -11.228 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: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -89.810272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.810272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.810272 (E_RNA) where: Base-Base interactions energy: -38.977 where: short stacking energy: -38.093 Base-Backbone interact. energy: -0.201 local terms energy: -50.632083 where: bonds (distance) C4'-P energy: -6.045 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -11.323 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -7.698 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: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -88.560625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.560625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.560625 (E_RNA) where: Base-Base interactions energy: -35.722 where: short stacking energy: -30.184 Base-Backbone interact. energy: -0.074 local terms energy: -52.764934 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -9.823 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -83.329795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.329795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.329795 (E_RNA) where: Base-Base interactions energy: -34.479 where: short stacking energy: -27.468 Base-Backbone interact. energy: -0.272 local terms energy: -48.579231 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: 2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -234.456602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.456602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.456602 (E_RNA) where: Base-Base interactions energy: -149.583 where: short stacking energy: -70.814 Base-Backbone interact. energy: -0.081 local terms energy: -84.792924 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -21.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -229.477070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.477070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.477070 (E_RNA) where: Base-Base interactions energy: -155.341 where: short stacking energy: -71.728 Base-Backbone interact. energy: -0.007 local terms energy: -74.129339 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -20.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -225.909013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.909013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.909013 (E_RNA) where: Base-Base interactions energy: -145.386 where: short stacking energy: -73.844 Base-Backbone interact. energy: -1.024 local terms energy: -79.498620 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -181.068404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.068404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.068404 (E_RNA) where: Base-Base interactions energy: -114.515 where: short stacking energy: -58.752 Base-Backbone interact. energy: -0.048 local terms energy: -66.505999 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -10.478 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -12.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -204.247688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.247688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.247688 (E_RNA) where: Base-Base interactions energy: -130.849 where: short stacking energy: -72.173 Base-Backbone interact. energy: -0.003 local terms energy: -73.395912 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -10.708 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -158.691572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.691572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.691572 (E_RNA) where: Base-Base interactions energy: -103.423 where: short stacking energy: -46.740 Base-Backbone interact. energy: -0.065 local terms energy: -55.203826 where: bonds (distance) C4'-P energy: -10.227 bonds (distance) P-C4' energy: -10.150 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -9.581 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: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -80.443279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.443279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.443279 (E_RNA) where: Base-Base interactions energy: -24.284 where: short stacking energy: -25.642 Base-Backbone interact. energy: -0.193 local terms energy: -55.966493 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -11.056 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: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -89.328592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.328592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.328592 (E_RNA) where: Base-Base interactions energy: -41.562 where: short stacking energy: -40.242 Base-Backbone interact. energy: 2.710 local terms energy: -50.476987 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -9.605 flat angles C4'-P-C4' energy: -11.719 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -2.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -90.784092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.784092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.784092 (E_RNA) where: Base-Base interactions energy: -40.423 where: short stacking energy: -40.227 Base-Backbone interact. energy: -0.013 local terms energy: -50.348592 where: bonds (distance) C4'-P energy: -10.210 bonds (distance) P-C4' energy: -12.358 flat angles C4'-P-C4' energy: -10.821 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -6.583 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: 75 Temperature: 1.350000 Total energy: -106.014539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.014539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.014539 (E_RNA) where: Base-Base interactions energy: -57.166 where: short stacking energy: -29.065 Base-Backbone interact. energy: -0.607 local terms energy: -48.241672 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: 0.860 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: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -228.929306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.929306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.929306 (E_RNA) where: Base-Base interactions energy: -149.877 where: short stacking energy: -69.281 Base-Backbone interact. energy: 0.021 local terms energy: -79.073300 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -21.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -228.524266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.524266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.524266 (E_RNA) where: Base-Base interactions energy: -151.926 where: short stacking energy: -72.878 Base-Backbone interact. energy: -0.085 local terms energy: -76.513001 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -227.792168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.792168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.792168 (E_RNA) where: Base-Base interactions energy: -145.765 where: short stacking energy: -62.082 Base-Backbone interact. energy: -0.019 local terms energy: -82.007778 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -19.936 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: 76 Temperature: 1.050000 Total energy: -204.910647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.910647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.910647 (E_RNA) where: Base-Base interactions energy: -128.889 where: short stacking energy: -64.983 Base-Backbone interact. energy: -0.181 local terms energy: -75.840957 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -19.841 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: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -220.105940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.105940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.105940 (E_RNA) where: Base-Base interactions energy: -145.746 where: short stacking energy: -72.417 Base-Backbone interact. energy: 1.328 local terms energy: -75.687672 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -165.363227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.363227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.363227 (E_RNA) where: Base-Base interactions energy: -107.129 where: short stacking energy: -45.987 Base-Backbone interact. energy: -0.368 local terms energy: -57.866575 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -2.987 tors. eta vs tors. theta energy: -12.565 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: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -91.718705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.718705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.718705 (E_RNA) where: Base-Base interactions energy: -38.595 where: short stacking energy: -24.452 Base-Backbone interact. energy: 0.273 local terms energy: -53.396465 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -9.870 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -12.535 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: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -96.192735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.192735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.192735 (E_RNA) where: Base-Base interactions energy: -40.123 where: short stacking energy: -33.404 Base-Backbone interact. energy: -0.238 local terms energy: -55.832331 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -9.723 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -83.235308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.235308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.235308 (E_RNA) where: Base-Base interactions energy: -36.936 where: short stacking energy: -28.251 Base-Backbone interact. energy: 0.037 local terms energy: -46.335929 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -4.677 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -3.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -84.651895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.651895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.651895 (E_RNA) where: Base-Base interactions energy: -30.811 where: short stacking energy: -30.811 Base-Backbone interact. energy: -0.622 local terms energy: -53.218938 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -11.285 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -234.066070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.066070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.066070 (E_RNA) where: Base-Base interactions energy: -149.804 where: short stacking energy: -64.608 Base-Backbone interact. energy: -0.249 local terms energy: -84.013159 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -20.312 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: 77 Temperature: 0.950000 Total energy: -240.554776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.554776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.554776 (E_RNA) where: Base-Base interactions energy: -159.966 where: short stacking energy: -80.004 Base-Backbone interact. energy: -0.458 local terms energy: -80.131641 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -22.393 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: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -228.904165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.904165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.904165 (E_RNA) where: Base-Base interactions energy: -153.802 where: short stacking energy: -67.848 Base-Backbone interact. energy: -0.198 local terms energy: -74.904448 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -5.053 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -217.484488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.484488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.484488 (E_RNA) where: Base-Base interactions energy: -139.270 where: short stacking energy: -65.621 Base-Backbone interact. energy: -0.002 local terms energy: -78.212525 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -19.579 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: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -200.837868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.837868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.837868 (E_RNA) where: Base-Base interactions energy: -133.516 where: short stacking energy: -62.806 Base-Backbone interact. energy: -0.106 local terms energy: -67.215358 where: bonds (distance) C4'-P energy: -9.038 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -159.788287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.788287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.788287 (E_RNA) where: Base-Base interactions energy: -98.322 where: short stacking energy: -46.604 Base-Backbone interact. energy: -0.348 local terms energy: -61.118537 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -11.522 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -9.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -97.900064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.900064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.900064 (E_RNA) where: Base-Base interactions energy: -41.419 where: short stacking energy: -28.934 Base-Backbone interact. energy: -0.048 local terms energy: -56.433228 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -94.691091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.691091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.691091 (E_RNA) where: Base-Base interactions energy: -40.238 where: short stacking energy: -35.394 Base-Backbone interact. energy: -0.518 local terms energy: -53.934747 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -9.287 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: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -75.257764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.257764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.257764 (E_RNA) where: Base-Base interactions energy: -21.978 where: short stacking energy: -19.405 Base-Backbone interact. energy: -0.135 local terms energy: -53.145419 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: -2.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -84.608963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.608963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.608963 (E_RNA) where: Base-Base interactions energy: -29.876 where: short stacking energy: -29.287 Base-Backbone interact. energy: -0.311 local terms energy: -54.422733 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -8.468 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -236.175530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.175530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.175530 (E_RNA) where: Base-Base interactions energy: -155.081 where: short stacking energy: -70.768 Base-Backbone interact. energy: -0.704 local terms energy: -80.389722 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -243.363929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.363929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.363929 (E_RNA) where: Base-Base interactions energy: -161.053 where: short stacking energy: -71.715 Base-Backbone interact. energy: -2.263 local terms energy: -80.047484 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -20.787 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: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -217.915890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.915890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.915890 (E_RNA) where: Base-Base interactions energy: -146.537 where: short stacking energy: -67.218 Base-Backbone interact. energy: -0.045 local terms energy: -71.333263 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -218.575480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.575480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.575480 (E_RNA) where: Base-Base interactions energy: -147.592 where: short stacking energy: -67.628 Base-Backbone interact. energy: -0.018 local terms energy: -70.965957 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -151.447125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.447125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.447125 (E_RNA) where: Base-Base interactions energy: -99.304 where: short stacking energy: -46.355 Base-Backbone interact. energy: -0.239 local terms energy: -51.903458 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -12.724 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -177.748350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.748350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.748350 (E_RNA) where: Base-Base interactions energy: -106.003 where: short stacking energy: -59.749 Base-Backbone interact. energy: -0.001 local terms energy: -71.744154 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -17.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -101.796848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.796848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.796848 (E_RNA) where: Base-Base interactions energy: -39.831 where: short stacking energy: -39.831 Base-Backbone interact. energy: -0.350 local terms energy: -61.616331 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -8.526 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: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -85.929507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.929507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.929507 (E_RNA) where: Base-Base interactions energy: -38.496 where: short stacking energy: -35.601 Base-Backbone interact. energy: -0.231 local terms energy: -47.202618 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -9.864 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -87.014880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.014880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.014880 (E_RNA) where: Base-Base interactions energy: -26.206 where: short stacking energy: -22.209 Base-Backbone interact. energy: -0.325 local terms energy: -60.483515 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -11.811 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -83.572606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.572606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.572606 (E_RNA) where: Base-Base interactions energy: -32.069 where: short stacking energy: -27.120 Base-Backbone interact. energy: -0.113 local terms energy: -51.390661 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -10.499 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: 0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -236.632800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.632800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.632800 (E_RNA) where: Base-Base interactions energy: -152.948 where: short stacking energy: -67.868 Base-Backbone interact. energy: 0.876 local terms energy: -84.560768 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -16.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -225.355668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.355668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.355668 (E_RNA) where: Base-Base interactions energy: -144.141 where: short stacking energy: -66.068 Base-Backbone interact. energy: -0.099 local terms energy: -81.115622 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -235.010899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.010899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.010899 (E_RNA) where: Base-Base interactions energy: -154.156 where: short stacking energy: -67.332 Base-Backbone interact. energy: -1.188 local terms energy: -79.666734 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -167.048396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.048396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.048396 (E_RNA) where: Base-Base interactions energy: -101.312 where: short stacking energy: -67.099 Base-Backbone interact. energy: -0.179 local terms energy: -65.558040 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -12.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -220.648762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.648762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.648762 (E_RNA) where: Base-Base interactions energy: -147.479 where: short stacking energy: -62.835 Base-Backbone interact. energy: -0.033 local terms energy: -73.137019 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -15.225 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: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -177.000137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.000137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.000137 (E_RNA) where: Base-Base interactions energy: -108.647 where: short stacking energy: -59.134 Base-Backbone interact. energy: 0.297 local terms energy: -68.650446 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -8.621 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -12.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -98.434848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.434848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.434848 (E_RNA) where: Base-Base interactions energy: -45.223 where: short stacking energy: -38.551 Base-Backbone interact. energy: -0.617 local terms energy: -52.594692 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -11.773 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -3.329 tors. eta vs tors. theta energy: -10.128 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: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -91.452833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.452833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.452833 (E_RNA) where: Base-Base interactions energy: -38.031 where: short stacking energy: -29.450 Base-Backbone interact. energy: 0.160 local terms energy: -53.581598 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -11.537 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -7.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -88.881607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.881607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.881607 (E_RNA) where: Base-Base interactions energy: -32.792 where: short stacking energy: -31.919 Base-Backbone interact. energy: -0.031 local terms energy: -56.058595 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -12.084 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -6.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -80.473290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.473290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.473290 (E_RNA) where: Base-Base interactions energy: -32.344 where: short stacking energy: -26.811 Base-Backbone interact. energy: -0.181 local terms energy: -47.947769 where: bonds (distance) C4'-P energy: -10.725 bonds (distance) P-C4' energy: -11.769 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -240.522606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.522606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.522606 (E_RNA) where: Base-Base interactions energy: -155.067 where: short stacking energy: -65.819 Base-Backbone interact. energy: -0.000 local terms energy: -85.455370 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -231.499758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.499758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.499758 (E_RNA) where: Base-Base interactions energy: -160.196 where: short stacking energy: -72.826 Base-Backbone interact. energy: -0.079 local terms energy: -71.224745 where: bonds (distance) C4'-P energy: -8.791 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -228.352733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.352733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.352733 (E_RNA) where: Base-Base interactions energy: -150.714 where: short stacking energy: -62.478 Base-Backbone interact. energy: -0.684 local terms energy: -76.954364 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -17.971 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: 80 Temperature: 1.050000 Total energy: -195.381976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.381976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.381976 (E_RNA) where: Base-Base interactions energy: -124.369 where: short stacking energy: -63.603 Base-Backbone interact. energy: -0.742 local terms energy: -70.271322 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -5.239 tors. eta vs tors. theta energy: -15.974 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: 80 Temperature: 1.100000 Total energy: -222.437428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.437428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.437428 (E_RNA) where: Base-Base interactions energy: -142.661 where: short stacking energy: -68.075 Base-Backbone interact. energy: -0.385 local terms energy: -79.391872 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -168.470550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.470550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.470550 (E_RNA) where: Base-Base interactions energy: -99.746 where: short stacking energy: -53.463 Base-Backbone interact. energy: -0.186 local terms energy: -68.538169 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -15.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -98.700211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.700211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.700211 (E_RNA) where: Base-Base interactions energy: -47.901 where: short stacking energy: -42.867 Base-Backbone interact. energy: -0.898 local terms energy: -49.901675 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -5.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -87.040594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.040594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.040594 (E_RNA) where: Base-Base interactions energy: -27.036 where: short stacking energy: -27.036 Base-Backbone interact. energy: -0.174 local terms energy: -59.830645 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -4.802 tors. eta vs tors. theta energy: -8.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -103.705122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.705122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.705122 (E_RNA) where: Base-Base interactions energy: -55.413 where: short stacking energy: -37.742 Base-Backbone interact. energy: -0.009 local terms energy: -48.283039 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -10.894 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -6.679 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: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -78.928162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.928162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.928162 (E_RNA) where: Base-Base interactions energy: -25.455 where: short stacking energy: -25.455 Base-Backbone interact. energy: -0.157 local terms energy: -53.316807 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: 4.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -231.804018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.804018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.804018 (E_RNA) where: Base-Base interactions energy: -156.285 where: short stacking energy: -67.719 Base-Backbone interact. energy: -1.070 local terms energy: -74.449363 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -10.986 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: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -237.220173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.220173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.220173 (E_RNA) where: Base-Base interactions energy: -158.825 where: short stacking energy: -68.099 Base-Backbone interact. energy: -0.206 local terms energy: -78.188833 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -223.190979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.190979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.190979 (E_RNA) where: Base-Base interactions energy: -148.661 where: short stacking energy: -66.697 Base-Backbone interact. energy: -0.315 local terms energy: -74.214708 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -13.920 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: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -217.471711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.471711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.471711 (E_RNA) where: Base-Base interactions energy: -142.448 where: short stacking energy: -65.855 Base-Backbone interact. energy: -0.311 local terms energy: -74.712957 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -180.220762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.220762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.220762 (E_RNA) where: Base-Base interactions energy: -108.455 where: short stacking energy: -52.398 Base-Backbone interact. energy: 1.476 local terms energy: -73.241832 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -12.768 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: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -173.344754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.344754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.344754 (E_RNA) where: Base-Base interactions energy: -115.450 where: short stacking energy: -52.353 Base-Backbone interact. energy: -0.060 local terms energy: -57.835006 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -7.265 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: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -114.458504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.458504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.458504 (E_RNA) where: Base-Base interactions energy: -50.094 where: short stacking energy: -44.233 Base-Backbone interact. energy: -0.080 local terms energy: -64.284416 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -8.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -90.753575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.753575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.753575 (E_RNA) where: Base-Base interactions energy: -36.256 where: short stacking energy: -35.550 Base-Backbone interact. energy: -3.339 local terms energy: -51.158304 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -3.013 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: 81 Temperature: 1.300000 Total energy: -80.002360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.002360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.002360 (E_RNA) where: Base-Base interactions energy: -26.738 where: short stacking energy: -26.738 Base-Backbone interact. energy: -0.961 local terms energy: -52.302988 where: bonds (distance) C4'-P energy: -10.049 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -4.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -82.425798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.425798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.425798 (E_RNA) where: Base-Base interactions energy: -26.601 where: short stacking energy: -26.601 Base-Backbone interact. energy: -0.213 local terms energy: -55.611747 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -1.623 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: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -247.712623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.712623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.712623 (E_RNA) where: Base-Base interactions energy: -162.225 where: short stacking energy: -76.570 Base-Backbone interact. energy: -1.859 local terms energy: -83.628648 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -11.645 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -13.534 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: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -235.289205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.289205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.289205 (E_RNA) where: Base-Base interactions energy: -155.850 where: short stacking energy: -74.894 Base-Backbone interact. energy: -0.079 local terms energy: -79.360607 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -10.225 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: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -231.891378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.891378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.891378 (E_RNA) where: Base-Base interactions energy: -148.737 where: short stacking energy: -70.598 Base-Backbone interact. energy: -0.072 local terms energy: -83.082438 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -225.022302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.022302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.022302 (E_RNA) where: Base-Base interactions energy: -146.561 where: short stacking energy: -69.727 Base-Backbone interact. energy: -0.504 local terms energy: -77.957378 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -19.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -184.240882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.240882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.240882 (E_RNA) where: Base-Base interactions energy: -121.024 where: short stacking energy: -55.099 Base-Backbone interact. energy: -0.229 local terms energy: -62.987895 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -192.637187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.637187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.637187 (E_RNA) where: Base-Base interactions energy: -118.827 where: short stacking energy: -57.240 Base-Backbone interact. energy: -0.227 local terms energy: -73.583322 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -16.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -94.943282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.943282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.943282 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -36.245 Base-Backbone interact. energy: 1.830 local terms energy: -43.355090 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -10.080 flat angles P-C4'-P energy: -8.960 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: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -99.953845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.953845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.953845 (E_RNA) where: Base-Base interactions energy: -36.368 where: short stacking energy: -35.227 Base-Backbone interact. energy: -0.146 local terms energy: -63.439006 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -8.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -94.514883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.514883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.514883 (E_RNA) where: Base-Base interactions energy: -43.036 where: short stacking energy: -35.265 Base-Backbone interact. energy: -0.106 local terms energy: -51.373310 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -11.462 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -3.022 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: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -82.840079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.840079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.840079 (E_RNA) where: Base-Base interactions energy: -27.052 where: short stacking energy: -27.012 Base-Backbone interact. energy: -0.400 local terms energy: -55.388144 where: bonds (distance) C4'-P energy: -9.575 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -8.055 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: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -224.236829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.236829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.236829 (E_RNA) where: Base-Base interactions energy: -152.910 where: short stacking energy: -57.845 Base-Backbone interact. energy: -0.798 local terms energy: -70.529302 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -15.566 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: 83 Temperature: 0.950000 Total energy: -236.995979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.995979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.995979 (E_RNA) where: Base-Base interactions energy: -156.472 where: short stacking energy: -70.761 Base-Backbone interact. energy: -0.012 local terms energy: -80.511714 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -230.144343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.144343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.144343 (E_RNA) where: Base-Base interactions energy: -155.174 where: short stacking energy: -72.373 Base-Backbone interact. energy: -0.623 local terms energy: -74.347490 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -8.667 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: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -222.334506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.334506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.334506 (E_RNA) where: Base-Base interactions energy: -147.264 where: short stacking energy: -66.471 Base-Backbone interact. energy: 1.028 local terms energy: -76.098361 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -15.551 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: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -179.949705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.949705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.949705 (E_RNA) where: Base-Base interactions energy: -110.462 where: short stacking energy: -56.336 Base-Backbone interact. energy: -0.106 local terms energy: -69.381136 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -11.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -181.142351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.142351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.142351 (E_RNA) where: Base-Base interactions energy: -125.563 where: short stacking energy: -63.743 Base-Backbone interact. energy: -0.183 local terms energy: -55.396030 where: bonds (distance) C4'-P energy: -9.474 bonds (distance) P-C4' energy: -8.558 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -14.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -99.994880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.994880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.994880 (E_RNA) where: Base-Base interactions energy: -45.364 where: short stacking energy: -38.860 Base-Backbone interact. energy: -0.417 local terms energy: -54.214487 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -91.458002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.458002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.458002 (E_RNA) where: Base-Base interactions energy: -35.497 where: short stacking energy: -33.141 Base-Backbone interact. energy: 0.310 local terms energy: -56.270809 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -3.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -95.142716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.142716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.142716 (E_RNA) where: Base-Base interactions energy: -40.147 where: short stacking energy: -40.147 Base-Backbone interact. energy: -0.094 local terms energy: -54.901640 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -11.346 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -5.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -85.544251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.544251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.544251 (E_RNA) where: Base-Base interactions energy: -34.247 where: short stacking energy: -34.247 Base-Backbone interact. energy: -0.002 local terms energy: -51.294810 where: bonds (distance) C4'-P energy: -8.459 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -10.949 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -234.740951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.740951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.740951 (E_RNA) where: Base-Base interactions energy: -149.431 where: short stacking energy: -71.322 Base-Backbone interact. energy: -0.281 local terms energy: -85.028992 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -229.552141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.552141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.552141 (E_RNA) where: Base-Base interactions energy: -153.295 where: short stacking energy: -69.784 Base-Backbone interact. energy: -0.001 local terms energy: -76.255539 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -227.996665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.996665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.996665 (E_RNA) where: Base-Base interactions energy: -146.164 where: short stacking energy: -73.621 Base-Backbone interact. energy: -0.000 local terms energy: -81.831905 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -217.244551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.244551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.244551 (E_RNA) where: Base-Base interactions energy: -144.042 where: short stacking energy: -60.075 Base-Backbone interact. energy: -0.062 local terms energy: -73.140685 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -12.180 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -180.490162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.490162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.490162 (E_RNA) where: Base-Base interactions energy: -110.017 where: short stacking energy: -54.994 Base-Backbone interact. energy: -0.082 local terms energy: -70.391269 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -14.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -164.888617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.888617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.888617 (E_RNA) where: Base-Base interactions energy: -109.133 where: short stacking energy: -54.320 Base-Backbone interact. energy: -0.031 local terms energy: -55.724200 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -10.106 flat angles P-C4'-P energy: -1.073 tors. eta vs tors. theta energy: -16.952 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: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -99.092646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.092646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.092646 (E_RNA) where: Base-Base interactions energy: -42.756 where: short stacking energy: -41.986 Base-Backbone interact. energy: -0.101 local terms energy: -56.235395 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -9.978 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -93.186604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.186604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.186604 (E_RNA) where: Base-Base interactions energy: -37.879 where: short stacking energy: -34.276 Base-Backbone interact. energy: 1.637 local terms energy: -56.944765 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -78.496307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.496307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.496307 (E_RNA) where: Base-Base interactions energy: -28.147 where: short stacking energy: -26.726 Base-Backbone interact. energy: -1.723 local terms energy: -48.626501 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -8.623 flat angles P-C4'-P energy: -5.141 tors. eta vs tors. theta energy: -8.271 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: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -87.692483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.692483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.692483 (E_RNA) where: Base-Base interactions energy: -31.712 where: short stacking energy: -31.712 Base-Backbone interact. energy: -0.140 local terms energy: -55.840598 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -3.173 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -5.993 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: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -230.828598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.828598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.828598 (E_RNA) where: Base-Base interactions energy: -151.552 where: short stacking energy: -66.531 Base-Backbone interact. energy: -0.029 local terms energy: -79.247706 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -13.584 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: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -235.964002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.964002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.964002 (E_RNA) where: Base-Base interactions energy: -159.992 where: short stacking energy: -71.248 Base-Backbone interact. energy: -0.509 local terms energy: -75.462343 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -11.276 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -20.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -221.395995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.395995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.395995 (E_RNA) where: Base-Base interactions energy: -146.527 where: short stacking energy: -67.073 Base-Backbone interact. energy: -0.094 local terms energy: -74.775191 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -8.123 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: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -225.318832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.318832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.318832 (E_RNA) where: Base-Base interactions energy: -148.312 where: short stacking energy: -59.915 Base-Backbone interact. energy: -0.019 local terms energy: -76.988013 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -21.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -189.517348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.517348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.517348 (E_RNA) where: Base-Base interactions energy: -122.909 where: short stacking energy: -52.991 Base-Backbone interact. energy: -0.259 local terms energy: -66.348433 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -14.149 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: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -181.655391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.655391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.655391 (E_RNA) where: Base-Base interactions energy: -120.289 where: short stacking energy: -57.305 Base-Backbone interact. energy: 0.086 local terms energy: -61.452237 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -9.882 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -15.455 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: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -108.306105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.306105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.306105 (E_RNA) where: Base-Base interactions energy: -49.133 where: short stacking energy: -46.772 Base-Backbone interact. energy: -0.033 local terms energy: -59.140420 where: bonds (distance) C4'-P energy: -9.625 bonds (distance) P-C4' energy: -10.588 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -94.031576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.031576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.031576 (E_RNA) where: Base-Base interactions energy: -44.672 where: short stacking energy: -36.206 Base-Backbone interact. energy: 1.180 local terms energy: -50.540003 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -91.881072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.881072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.881072 (E_RNA) where: Base-Base interactions energy: -36.905 where: short stacking energy: -34.814 Base-Backbone interact. energy: -0.066 local terms energy: -54.909772 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -9.860 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -82.467460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.467460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.467460 (E_RNA) where: Base-Base interactions energy: -29.362 where: short stacking energy: -26.649 Base-Backbone interact. energy: 0.457 local terms energy: -53.563061 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -255.931466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.931466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.931466 (E_RNA) where: Base-Base interactions energy: -167.885 where: short stacking energy: -69.005 Base-Backbone interact. energy: -0.099 local terms energy: -87.947787 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -12.162 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: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -233.627346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.627346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.627346 (E_RNA) where: Base-Base interactions energy: -151.946 where: short stacking energy: -78.673 Base-Backbone interact. energy: -0.449 local terms energy: -81.232831 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -227.665087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.665087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.665087 (E_RNA) where: Base-Base interactions energy: -150.403 where: short stacking energy: -74.639 Base-Backbone interact. energy: -0.095 local terms energy: -77.166439 where: bonds (distance) C4'-P energy: -10.652 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -226.068800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.068800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.068800 (E_RNA) where: Base-Base interactions energy: -147.933 where: short stacking energy: -67.919 Base-Backbone interact. energy: -0.622 local terms energy: -77.513237 where: bonds (distance) C4'-P energy: -11.823 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -10.678 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: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -182.464770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.464770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.464770 (E_RNA) where: Base-Base interactions energy: -118.786 where: short stacking energy: -54.939 Base-Backbone interact. energy: -0.109 local terms energy: -63.569768 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -10.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -167.337045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.337045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.337045 (E_RNA) where: Base-Base interactions energy: -103.866 where: short stacking energy: -53.019 Base-Backbone interact. energy: -0.626 local terms energy: -62.845008 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -9.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -97.183171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.183171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.183171 (E_RNA) where: Base-Base interactions energy: -43.735 where: short stacking energy: -43.735 Base-Backbone interact. energy: -0.181 local terms energy: -53.267086 where: bonds (distance) C4'-P energy: -9.315 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -10.256 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -97.098912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.098912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.098912 (E_RNA) where: Base-Base interactions energy: -41.587 where: short stacking energy: -37.763 Base-Backbone interact. energy: -0.129 local terms energy: -55.382987 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -3.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -90.828930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.828930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.828930 (E_RNA) where: Base-Base interactions energy: -39.859 where: short stacking energy: -28.743 Base-Backbone interact. energy: -0.440 local terms energy: -50.529726 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -86.216028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.216028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.216028 (E_RNA) where: Base-Base interactions energy: -36.143 where: short stacking energy: -34.582 Base-Backbone interact. energy: -0.548 local terms energy: -49.525278 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -11.038 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -2.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -239.505372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.505372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.505372 (E_RNA) where: Base-Base interactions energy: -163.134 where: short stacking energy: -65.050 Base-Backbone interact. energy: -0.292 local terms energy: -76.079597 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -12.645 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: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -230.550298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.550298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.550298 (E_RNA) where: Base-Base interactions energy: -153.978 where: short stacking energy: -66.392 Base-Backbone interact. energy: -0.385 local terms energy: -76.187183 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -218.499672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.499672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.499672 (E_RNA) where: Base-Base interactions energy: -151.477 where: short stacking energy: -70.812 Base-Backbone interact. energy: -0.094 local terms energy: -66.928467 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -7.109 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: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -221.611556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.611556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.611556 (E_RNA) where: Base-Base interactions energy: -143.666 where: short stacking energy: -67.431 Base-Backbone interact. energy: -0.032 local terms energy: -77.913608 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -8.533 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: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -165.624900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.624900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.624900 (E_RNA) where: Base-Base interactions energy: -100.675 where: short stacking energy: -47.434 Base-Backbone interact. energy: -0.266 local terms energy: -64.683821 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -180.965195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.965195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.965195 (E_RNA) where: Base-Base interactions energy: -115.561 where: short stacking energy: -45.832 Base-Backbone interact. energy: -0.141 local terms energy: -65.262995 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -7.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -108.328278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.328278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.328278 (E_RNA) where: Base-Base interactions energy: -36.924 where: short stacking energy: -36.924 Base-Backbone interact. energy: -0.078 local terms energy: -71.325559 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -9.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -90.357484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.357484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.357484 (E_RNA) where: Base-Base interactions energy: -35.774 where: short stacking energy: -35.774 Base-Backbone interact. energy: -0.231 local terms energy: -54.352294 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -7.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -95.295483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.295483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.295483 (E_RNA) where: Base-Base interactions energy: -37.486 where: short stacking energy: -34.793 Base-Backbone interact. energy: -0.066 local terms energy: -57.743487 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -11.600 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -4.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -79.915445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.915445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.915445 (E_RNA) where: Base-Base interactions energy: -25.093 where: short stacking energy: -25.093 Base-Backbone interact. energy: -0.275 local terms energy: -54.548072 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -1.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -238.656611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.656611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.656611 (E_RNA) where: Base-Base interactions energy: -158.587 where: short stacking energy: -70.981 Base-Backbone interact. energy: -0.052 local terms energy: -80.017628 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -13.453 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: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -230.339658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.339658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.339658 (E_RNA) where: Base-Base interactions energy: -151.812 where: short stacking energy: -69.657 Base-Backbone interact. energy: -1.940 local terms energy: -76.587701 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -226.571535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.571535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.571535 (E_RNA) where: Base-Base interactions energy: -148.792 where: short stacking energy: -73.872 Base-Backbone interact. energy: -0.583 local terms energy: -77.196363 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -23.035 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: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -218.193019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.193019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.193019 (E_RNA) where: Base-Base interactions energy: -143.868 where: short stacking energy: -65.021 Base-Backbone interact. energy: -0.013 local terms energy: -74.311699 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -11.311 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -21.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -169.136853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.136853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.136853 (E_RNA) where: Base-Base interactions energy: -102.196 where: short stacking energy: -57.528 Base-Backbone interact. energy: -0.122 local terms energy: -66.818545 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -12.772 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -11.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -153.585207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.585207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.585207 (E_RNA) where: Base-Base interactions energy: -86.909 where: short stacking energy: -43.675 Base-Backbone interact. energy: -1.022 local terms energy: -65.654118 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -8.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -104.072764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.072764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.072764 (E_RNA) where: Base-Base interactions energy: -42.528 where: short stacking energy: -42.528 Base-Backbone interact. energy: 1.121 local terms energy: -62.664894 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -91.373529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.373529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.373529 (E_RNA) where: Base-Base interactions energy: -32.368 where: short stacking energy: -29.588 Base-Backbone interact. energy: -0.114 local terms energy: -58.891668 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -88.529466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.529466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.529466 (E_RNA) where: Base-Base interactions energy: -34.764 where: short stacking energy: -34.764 Base-Backbone interact. energy: -0.101 local terms energy: -53.664066 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -8.181 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -5.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -93.793166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.793166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.793166 (E_RNA) where: Base-Base interactions energy: -44.182 where: short stacking energy: -30.045 Base-Backbone interact. energy: -0.980 local terms energy: -48.631166 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -5.648 flat angles P-C4'-P energy: -8.724 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: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -247.519594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.519594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.519594 (E_RNA) where: Base-Base interactions energy: -160.549 where: short stacking energy: -67.483 Base-Backbone interact. energy: -0.068 local terms energy: -86.902928 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -232.273905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.273905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.273905 (E_RNA) where: Base-Base interactions energy: -154.348 where: short stacking energy: -68.541 Base-Backbone interact. energy: -0.000 local terms energy: -77.925216 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -19.707 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: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -226.779579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.779579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.779579 (E_RNA) where: Base-Base interactions energy: -146.914 where: short stacking energy: -67.325 Base-Backbone interact. energy: -0.020 local terms energy: -79.845448 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -222.347401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.347401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.347401 (E_RNA) where: Base-Base interactions energy: -145.193 where: short stacking energy: -57.556 Base-Backbone interact. energy: -0.336 local terms energy: -76.818814 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -10.970 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: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -204.767051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.767051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.767051 (E_RNA) where: Base-Base interactions energy: -130.218 where: short stacking energy: -63.834 Base-Backbone interact. energy: -0.893 local terms energy: -73.655774 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -12.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -135.702384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.702384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.702384 (E_RNA) where: Base-Base interactions energy: -78.340 where: short stacking energy: -34.000 Base-Backbone interact. energy: -0.344 local terms energy: -57.018211 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -3.943 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: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -99.573534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.573534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.573534 (E_RNA) where: Base-Base interactions energy: -38.968 where: short stacking energy: -30.512 Base-Backbone interact. energy: -0.503 local terms energy: -60.102018 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -88.911504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.911504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.911504 (E_RNA) where: Base-Base interactions energy: -33.447 where: short stacking energy: -33.447 Base-Backbone interact. energy: -0.174 local terms energy: -55.290885 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -11.022 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -7.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -156.609654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.609654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.609654 (E_RNA) where: Base-Base interactions energy: -92.893 where: short stacking energy: -46.133 Base-Backbone interact. energy: -1.126 local terms energy: -62.590065 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -12.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -83.718270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.718270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.718270 (E_RNA) where: Base-Base interactions energy: -29.937 where: short stacking energy: -18.729 Base-Backbone interact. energy: 0.273 local terms energy: -54.054127 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: 0.259 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: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -245.791612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.791612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.791612 (E_RNA) where: Base-Base interactions energy: -167.968 where: short stacking energy: -71.761 Base-Backbone interact. energy: -0.002 local terms energy: -77.821432 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -227.215434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.215434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.215434 (E_RNA) where: Base-Base interactions energy: -149.570 where: short stacking energy: -69.987 Base-Backbone interact. energy: -0.241 local terms energy: -77.404001 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -11.927 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -231.450666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.450666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.450666 (E_RNA) where: Base-Base interactions energy: -151.509 where: short stacking energy: -70.506 Base-Backbone interact. energy: -0.100 local terms energy: -79.841874 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -219.218800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.218800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.218800 (E_RNA) where: Base-Base interactions energy: -141.303 where: short stacking energy: -60.824 Base-Backbone interact. energy: -0.003 local terms energy: -77.912487 where: bonds (distance) C4'-P energy: -9.446 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -21.744 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: 90 Temperature: 1.100000 Total energy: -203.476696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.476696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.476696 (E_RNA) where: Base-Base interactions energy: -127.538 where: short stacking energy: -63.460 Base-Backbone interact. energy: -1.240 local terms energy: -74.698174 where: bonds (distance) C4'-P energy: -10.636 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -13.014 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: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -153.968436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.968436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.968436 (E_RNA) where: Base-Base interactions energy: -94.679 where: short stacking energy: -33.931 Base-Backbone interact. energy: 1.894 local terms energy: -61.183520 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -6.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -114.896426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.896426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.896426 (E_RNA) where: Base-Base interactions energy: -60.769 where: short stacking energy: -36.381 Base-Backbone interact. energy: -0.278 local terms energy: -53.849663 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -105.679679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.679679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.679679 (E_RNA) where: Base-Base interactions energy: -54.884 where: short stacking energy: -38.999 Base-Backbone interact. energy: -0.064 local terms energy: -50.732009 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -12.796 flat angles P-C4'-P energy: -2.828 tors. eta vs tors. theta energy: -1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -168.575902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.575902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.575902 (E_RNA) where: Base-Base interactions energy: -106.794 where: short stacking energy: -49.450 Base-Backbone interact. energy: -0.201 local terms energy: -61.581083 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -10.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -78.482081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.482081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.482081 (E_RNA) where: Base-Base interactions energy: -32.259 where: short stacking energy: -32.259 Base-Backbone interact. energy: -0.266 local terms energy: -45.957199 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -241.193621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.193621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.193621 (E_RNA) where: Base-Base interactions energy: -162.418 where: short stacking energy: -63.424 Base-Backbone interact. energy: -0.096 local terms energy: -78.679896 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -12.622 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: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -240.719623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.719623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.719623 (E_RNA) where: Base-Base interactions energy: -156.038 where: short stacking energy: -72.979 Base-Backbone interact. energy: -0.077 local terms energy: -84.604783 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -228.506167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.506167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.506167 (E_RNA) where: Base-Base interactions energy: -146.507 where: short stacking energy: -68.963 Base-Backbone interact. energy: -0.002 local terms energy: -81.997446 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -12.945 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: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -214.267762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.267762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.267762 (E_RNA) where: Base-Base interactions energy: -145.476 where: short stacking energy: -75.499 Base-Backbone interact. energy: -0.697 local terms energy: -68.094716 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -204.153107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.153107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.153107 (E_RNA) where: Base-Base interactions energy: -131.035 where: short stacking energy: -56.439 Base-Backbone interact. energy: -1.174 local terms energy: -71.943701 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -4.853 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: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -162.646624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.646624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.646624 (E_RNA) where: Base-Base interactions energy: -100.814 where: short stacking energy: -45.947 Base-Backbone interact. energy: -0.186 local terms energy: -61.646493 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -97.252255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.252255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.252255 (E_RNA) where: Base-Base interactions energy: -32.755 where: short stacking energy: -32.755 Base-Backbone interact. energy: 1.172 local terms energy: -65.668957 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -7.038 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: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -162.466016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.466016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.466016 (E_RNA) where: Base-Base interactions energy: -105.706 where: short stacking energy: -44.864 Base-Backbone interact. energy: -0.225 local terms energy: -56.534979 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -11.710 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -7.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -96.064579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.064579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.064579 (E_RNA) where: Base-Base interactions energy: -45.273 where: short stacking energy: -45.273 Base-Backbone interact. energy: -0.004 local terms energy: -50.787568 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -81.165930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.165930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.165930 (E_RNA) where: Base-Base interactions energy: -29.417 where: short stacking energy: -29.417 Base-Backbone interact. energy: -0.061 local terms energy: -51.688008 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -5.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -236.072926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.072926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.072926 (E_RNA) where: Base-Base interactions energy: -157.413 where: short stacking energy: -68.632 Base-Backbone interact. energy: -0.269 local terms energy: -78.391460 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -19.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -244.952591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.952591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.952591 (E_RNA) where: Base-Base interactions energy: -163.476 where: short stacking energy: -63.353 Base-Backbone interact. energy: -0.048 local terms energy: -81.428643 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -202.906557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.906557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.906557 (E_RNA) where: Base-Base interactions energy: -132.064 where: short stacking energy: -59.336 Base-Backbone interact. energy: -0.555 local terms energy: -70.287787 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -222.511301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.511301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.511301 (E_RNA) where: Base-Base interactions energy: -146.103 where: short stacking energy: -65.889 Base-Backbone interact. energy: -0.126 local terms energy: -76.283043 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -17.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -214.874031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.874031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.874031 (E_RNA) where: Base-Base interactions energy: -132.562 where: short stacking energy: -66.256 Base-Backbone interact. energy: -0.020 local terms energy: -82.291548 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -184.710611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.710611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.710611 (E_RNA) where: Base-Base interactions energy: -118.003 where: short stacking energy: -59.528 Base-Backbone interact. energy: -0.946 local terms energy: -65.761634 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -10.207 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -10.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -162.546129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.546129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.546129 (E_RNA) where: Base-Base interactions energy: -104.627 where: short stacking energy: -56.895 Base-Backbone interact. energy: 0.002 local terms energy: -57.921662 where: bonds (distance) C4'-P energy: -7.411 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -105.637819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.637819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.637819 (E_RNA) where: Base-Base interactions energy: -40.814 where: short stacking energy: -37.067 Base-Backbone interact. energy: -0.459 local terms energy: -64.364931 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -9.064 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: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -86.343232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.343232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.343232 (E_RNA) where: Base-Base interactions energy: -31.794 where: short stacking energy: -31.794 Base-Backbone interact. energy: -0.079 local terms energy: -54.469975 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -82.451166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.451166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.451166 (E_RNA) where: Base-Base interactions energy: -39.708 where: short stacking energy: -38.191 Base-Backbone interact. energy: 1.437 local terms energy: -44.180911 where: bonds (distance) C4'-P energy: -10.404 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -3.229 flat angles P-C4'-P energy: -3.758 tors. eta vs tors. theta energy: -8.484 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: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -241.393762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.393762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.393762 (E_RNA) where: Base-Base interactions energy: -151.414 where: short stacking energy: -72.691 Base-Backbone interact. energy: -0.069 local terms energy: -89.911007 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -244.912682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.912682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.912682 (E_RNA) where: Base-Base interactions energy: -166.109 where: short stacking energy: -69.562 Base-Backbone interact. energy: -0.183 local terms energy: -78.620630 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -12.739 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: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -212.033953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.033953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.033953 (E_RNA) where: Base-Base interactions energy: -138.855 where: short stacking energy: -64.459 Base-Backbone interact. energy: -0.425 local terms energy: -72.754383 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -16.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -221.751522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.751522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.751522 (E_RNA) where: Base-Base interactions energy: -142.527 where: short stacking energy: -65.192 Base-Backbone interact. energy: -0.011 local terms energy: -79.213025 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -19.551 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: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -218.056727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.056727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.056727 (E_RNA) where: Base-Base interactions energy: -150.200 where: short stacking energy: -64.561 Base-Backbone interact. energy: -0.787 local terms energy: -67.070020 where: bonds (distance) C4'-P energy: -6.827 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -174.328632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.328632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.328632 (E_RNA) where: Base-Base interactions energy: -114.847 where: short stacking energy: -48.813 Base-Backbone interact. energy: -0.001 local terms energy: -59.480603 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -2.162 tors. eta vs tors. theta energy: -14.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -156.657777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.657777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.657777 (E_RNA) where: Base-Base interactions energy: -101.232 where: short stacking energy: -50.197 Base-Backbone interact. energy: -1.599 local terms energy: -53.826625 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -11.850 flat angles C4'-P-C4' energy: -11.601 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -97.014520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.014520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.014520 (E_RNA) where: Base-Base interactions energy: -37.454 where: short stacking energy: -36.838 Base-Backbone interact. energy: -0.026 local terms energy: -59.533964 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -92.104790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.104790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.104790 (E_RNA) where: Base-Base interactions energy: -48.009 where: short stacking energy: -31.203 Base-Backbone interact. energy: -0.125 local terms energy: -43.971218 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -9.511 flat angles P-C4'-P energy: -2.824 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -87.952901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.952901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.952901 (E_RNA) where: Base-Base interactions energy: -34.946 where: short stacking energy: -34.946 Base-Backbone interact. energy: -0.199 local terms energy: -52.807679 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -2.081 tors. eta vs tors. theta energy: -2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -243.728654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.728654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.728654 (E_RNA) where: Base-Base interactions energy: -170.883 where: short stacking energy: -62.444 Base-Backbone interact. energy: -0.284 local terms energy: -72.561829 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -234.485116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.485116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.485116 (E_RNA) where: Base-Base interactions energy: -148.644 where: short stacking energy: -67.371 Base-Backbone interact. energy: -0.098 local terms energy: -85.743578 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -23.437 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: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -226.355305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.355305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.355305 (E_RNA) where: Base-Base interactions energy: -144.713 where: short stacking energy: -68.477 Base-Backbone interact. energy: -0.095 local terms energy: -81.546491 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -22.370 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: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -207.680729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.680729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.680729 (E_RNA) where: Base-Base interactions energy: -135.336 where: short stacking energy: -65.365 Base-Backbone interact. energy: -2.917 local terms energy: -69.427563 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -11.812 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -212.132037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.132037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.132037 (E_RNA) where: Base-Base interactions energy: -144.834 where: short stacking energy: -63.270 Base-Backbone interact. energy: -0.021 local terms energy: -67.276509 where: bonds (distance) C4'-P energy: -10.267 bonds (distance) P-C4' energy: -11.704 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -179.810393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.810393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.810393 (E_RNA) where: Base-Base interactions energy: -109.355 where: short stacking energy: -49.503 Base-Backbone interact. energy: -0.041 local terms energy: -70.414320 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -15.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -98.385654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.385654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.385654 (E_RNA) where: Base-Base interactions energy: -41.352 where: short stacking energy: -38.567 Base-Backbone interact. energy: -0.081 local terms energy: -56.952507 where: bonds (distance) C4'-P energy: -9.748 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -3.395 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: 94 Temperature: 1.250000 Total energy: -160.062112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.062112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.062112 (E_RNA) where: Base-Base interactions energy: -101.040 where: short stacking energy: -43.783 Base-Backbone interact. energy: -0.696 local terms energy: -58.326409 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -10.687 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -9.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -91.951179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.951179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.951179 (E_RNA) where: Base-Base interactions energy: -34.440 where: short stacking energy: -29.986 Base-Backbone interact. energy: -0.030 local terms energy: -57.481629 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -2.736 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: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -83.660762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.660762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.660762 (E_RNA) where: Base-Base interactions energy: -45.453 where: short stacking energy: -31.818 Base-Backbone interact. energy: -0.090 local terms energy: -38.117826 where: bonds (distance) C4'-P energy: -2.105 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -10.817 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -242.177356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.177356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.177356 (E_RNA) where: Base-Base interactions energy: -163.738 where: short stacking energy: -65.138 Base-Backbone interact. energy: -0.673 local terms energy: -77.766319 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -236.382236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.382236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.382236 (E_RNA) where: Base-Base interactions energy: -157.951 where: short stacking energy: -75.465 Base-Backbone interact. energy: -0.086 local terms energy: -78.345140 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -223.987491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.987491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.987491 (E_RNA) where: Base-Base interactions energy: -141.230 where: short stacking energy: -69.378 Base-Backbone interact. energy: -0.004 local terms energy: -82.753738 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -22.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -223.071573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.071573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.071573 (E_RNA) where: Base-Base interactions energy: -142.585 where: short stacking energy: -67.813 Base-Backbone interact. energy: -0.001 local terms energy: -80.485854 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -203.395983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.395983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.395983 (E_RNA) where: Base-Base interactions energy: -129.953 where: short stacking energy: -71.607 Base-Backbone interact. energy: -0.122 local terms energy: -73.320963 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -16.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -182.563433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.563433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.563433 (E_RNA) where: Base-Base interactions energy: -116.127 where: short stacking energy: -53.161 Base-Backbone interact. energy: -0.280 local terms energy: -66.156344 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -10.801 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -98.259043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.259043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.259043 (E_RNA) where: Base-Base interactions energy: -37.398 where: short stacking energy: -37.398 Base-Backbone interact. energy: 0.854 local terms energy: -61.715028 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -12.974 flat angles C4'-P-C4' energy: -12.417 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -150.684319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.684319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.684319 (E_RNA) where: Base-Base interactions energy: -94.096 where: short stacking energy: -40.340 Base-Backbone interact. energy: -0.637 local terms energy: -55.950905 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -11.272 flat angles C4'-P-C4' energy: -10.708 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -9.857 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: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -87.284167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.284167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.284167 (E_RNA) where: Base-Base interactions energy: -33.601 where: short stacking energy: -30.311 Base-Backbone interact. energy: -0.126 local terms energy: -53.557672 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -82.526363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.526363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.526363 (E_RNA) where: Base-Base interactions energy: -23.943 where: short stacking energy: -23.943 Base-Backbone interact. energy: -0.024 local terms energy: -58.559007 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -236.642026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.642026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.642026 (E_RNA) where: Base-Base interactions energy: -153.764 where: short stacking energy: -72.913 Base-Backbone interact. energy: -0.004 local terms energy: -82.874033 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -239.649726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.649726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.649726 (E_RNA) where: Base-Base interactions energy: -163.815 where: short stacking energy: -61.540 Base-Backbone interact. energy: -0.061 local terms energy: -75.773411 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -11.661 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: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -224.345953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.345953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.345953 (E_RNA) where: Base-Base interactions energy: -151.703 where: short stacking energy: -69.075 Base-Backbone interact. energy: -0.250 local terms energy: -72.392283 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -216.564217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.564217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.564217 (E_RNA) where: Base-Base interactions energy: -134.862 where: short stacking energy: -62.431 Base-Backbone interact. energy: 0.411 local terms energy: -82.113331 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -10.317 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: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -205.708157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.708157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.708157 (E_RNA) where: Base-Base interactions energy: -129.386 where: short stacking energy: -58.391 Base-Backbone interact. energy: -0.065 local terms energy: -76.257518 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -17.312 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: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -178.388751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.388751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.388751 (E_RNA) where: Base-Base interactions energy: -109.913 where: short stacking energy: -60.617 Base-Backbone interact. energy: -0.000 local terms energy: -68.475525 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -11.526 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -16.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -143.747466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.747466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.747466 (E_RNA) where: Base-Base interactions energy: -87.940 where: short stacking energy: -45.349 Base-Backbone interact. energy: -0.589 local terms energy: -55.218425 where: bonds (distance) C4'-P energy: -10.963 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -6.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -95.839719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.839719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.839719 (E_RNA) where: Base-Base interactions energy: -41.285 where: short stacking energy: -29.596 Base-Backbone interact. energy: -0.185 local terms energy: -54.369301 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -94.609165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.609165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.609165 (E_RNA) where: Base-Base interactions energy: -39.312 where: short stacking energy: -36.234 Base-Backbone interact. energy: 0.359 local terms energy: -55.655620 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -8.937 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -4.756 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: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -78.749189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.749189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.749189 (E_RNA) where: Base-Base interactions energy: -21.665 where: short stacking energy: -21.306 Base-Backbone interact. energy: -0.097 local terms energy: -56.987241 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: 1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -231.319227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.319227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.319227 (E_RNA) where: Base-Base interactions energy: -153.227 where: short stacking energy: -66.263 Base-Backbone interact. energy: 0.565 local terms energy: -78.656796 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -226.933183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.933183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.933183 (E_RNA) where: Base-Base interactions energy: -143.456 where: short stacking energy: -71.609 Base-Backbone interact. energy: -0.787 local terms energy: -82.689330 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -22.579 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: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -232.186350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.186350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.186350 (E_RNA) where: Base-Base interactions energy: -155.338 where: short stacking energy: -64.390 Base-Backbone interact. energy: -0.049 local terms energy: -76.799392 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -19.355 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: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -209.428885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.428885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.428885 (E_RNA) where: Base-Base interactions energy: -133.958 where: short stacking energy: -68.505 Base-Backbone interact. energy: -0.154 local terms energy: -75.316856 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -9.958 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: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -219.436230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.436230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.436230 (E_RNA) where: Base-Base interactions energy: -136.251 where: short stacking energy: -60.247 Base-Backbone interact. energy: -0.107 local terms energy: -83.077821 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -186.762280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.762280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.762280 (E_RNA) where: Base-Base interactions energy: -124.466 where: short stacking energy: -57.675 Base-Backbone interact. energy: -0.051 local terms energy: -62.245576 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -13.296 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: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -161.397633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.397633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.397633 (E_RNA) where: Base-Base interactions energy: -102.876 where: short stacking energy: -44.715 Base-Backbone interact. energy: -0.891 local terms energy: -57.630993 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -8.835 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -10.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -93.102497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.102497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.102497 (E_RNA) where: Base-Base interactions energy: -36.180 where: short stacking energy: -30.628 Base-Backbone interact. energy: -0.028 local terms energy: -56.894276 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -4.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -82.747430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.747430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.747430 (E_RNA) where: Base-Base interactions energy: -26.196 where: short stacking energy: -26.196 Base-Backbone interact. energy: -0.055 local terms energy: -56.496126 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -86.913560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.913560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.913560 (E_RNA) where: Base-Base interactions energy: -42.539 where: short stacking energy: -25.288 Base-Backbone interact. energy: 0.700 local terms energy: -45.074604 where: bonds (distance) C4'-P energy: -6.012 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -7.772 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: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -236.017786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.017786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.017786 (E_RNA) where: Base-Base interactions energy: -159.555 where: short stacking energy: -70.018 Base-Backbone interact. energy: -0.011 local terms energy: -76.451195 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -234.522869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.522869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.522869 (E_RNA) where: Base-Base interactions energy: -152.843 where: short stacking energy: -68.539 Base-Backbone interact. energy: -0.050 local terms energy: -81.629829 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -12.389 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: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -217.200648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.200648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.200648 (E_RNA) where: Base-Base interactions energy: -134.256 where: short stacking energy: -68.326 Base-Backbone interact. energy: -1.260 local terms energy: -81.684297 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -236.611982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.611982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.611982 (E_RNA) where: Base-Base interactions energy: -159.133 where: short stacking energy: -76.547 Base-Backbone interact. energy: -0.001 local terms energy: -77.478208 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -23.342 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: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -220.063985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.063985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.063985 (E_RNA) where: Base-Base interactions energy: -149.558 where: short stacking energy: -71.770 Base-Backbone interact. energy: -0.002 local terms energy: -70.504721 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -168.027167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.027167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.027167 (E_RNA) where: Base-Base interactions energy: -102.713 where: short stacking energy: -56.655 Base-Backbone interact. energy: -0.108 local terms energy: -65.205825 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -9.672 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -13.329 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: 98 Temperature: 1.200000 Total energy: -161.130506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.130506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.130506 (E_RNA) where: Base-Base interactions energy: -104.174 where: short stacking energy: -50.752 Base-Backbone interact. energy: -0.590 local terms energy: -56.366884 where: bonds (distance) C4'-P energy: -6.535 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -11.862 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -9.918 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: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -127.216438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.216438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.216438 (E_RNA) where: Base-Base interactions energy: -66.787 where: short stacking energy: -32.970 Base-Backbone interact. energy: -1.385 local terms energy: -59.044395 where: bonds (distance) C4'-P energy: -9.336 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -8.300 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: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -98.006076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.006076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.006076 (E_RNA) where: Base-Base interactions energy: -52.518 where: short stacking energy: -37.191 Base-Backbone interact. energy: -0.149 local terms energy: -45.338668 where: bonds (distance) C4'-P energy: -9.179 bonds (distance) P-C4' energy: -9.318 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -7.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -82.417580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.417580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.417580 (E_RNA) where: Base-Base interactions energy: -30.825 where: short stacking energy: -22.597 Base-Backbone interact. energy: -0.127 local terms energy: -51.465097 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -10.797 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -0.296 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: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -239.874388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.874388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.874388 (E_RNA) where: Base-Base interactions energy: -155.351 where: short stacking energy: -73.882 Base-Backbone interact. energy: -0.002 local terms energy: -84.521041 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -11.783 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: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -232.648687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.648687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.648687 (E_RNA) where: Base-Base interactions energy: -157.941 where: short stacking energy: -75.683 Base-Backbone interact. energy: -0.052 local terms energy: -74.655747 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -206.185673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.185673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.185673 (E_RNA) where: Base-Base interactions energy: -133.919 where: short stacking energy: -57.327 Base-Backbone interact. energy: -0.301 local terms energy: -71.965461 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -14.975 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: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -229.742285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.742285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.742285 (E_RNA) where: Base-Base interactions energy: -149.389 where: short stacking energy: -73.407 Base-Backbone interact. energy: -0.803 local terms energy: -79.550926 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -225.881967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.881967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.881967 (E_RNA) where: Base-Base interactions energy: -143.201 where: short stacking energy: -60.059 Base-Backbone interact. energy: -0.044 local terms energy: -82.637175 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -202.865944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.865944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.865944 (E_RNA) where: Base-Base interactions energy: -127.560 where: short stacking energy: -61.149 Base-Backbone interact. energy: -0.797 local terms energy: -74.508488 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -18.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -156.594575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.594575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.594575 (E_RNA) where: Base-Base interactions energy: -101.350 where: short stacking energy: -43.558 Base-Backbone interact. energy: 0.283 local terms energy: -55.527292 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -8.944 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -103.672079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.672079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.672079 (E_RNA) where: Base-Base interactions energy: -51.763 where: short stacking energy: -33.486 Base-Backbone interact. energy: -0.144 local terms energy: -51.765598 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -10.145 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -3.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -87.638263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.638263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.638263 (E_RNA) where: Base-Base interactions energy: -35.450 where: short stacking energy: -31.358 Base-Backbone interact. energy: -0.102 local terms energy: -52.085834 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -4.589 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -5.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -82.922116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.922116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.922116 (E_RNA) where: Base-Base interactions energy: -32.063 where: short stacking energy: -23.403 Base-Backbone interact. energy: -0.664 local terms energy: -50.194971 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -10.925 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: 0.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -243.468309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.468309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.468309 (E_RNA) where: Base-Base interactions energy: -157.472 where: short stacking energy: -72.072 Base-Backbone interact. energy: -0.099 local terms energy: -85.897835 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -8.037 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: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -228.561741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.561741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.561741 (E_RNA) where: Base-Base interactions energy: -149.960 where: short stacking energy: -69.526 Base-Backbone interact. energy: 0.010 local terms energy: -78.611578 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -229.070371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.070371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.070371 (E_RNA) where: Base-Base interactions energy: -152.186 where: short stacking energy: -68.899 Base-Backbone interact. energy: -0.000 local terms energy: -76.883976 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -196.359528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.359528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.359528 (E_RNA) where: Base-Base interactions energy: -119.537 where: short stacking energy: -61.296 Base-Backbone interact. energy: -0.050 local terms energy: -76.771915 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -14.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -231.738904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.738904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.738904 (E_RNA) where: Base-Base interactions energy: -155.259 where: short stacking energy: -69.077 Base-Backbone interact. energy: 0.732 local terms energy: -77.211913 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -20.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -199.483527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.483527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.483527 (E_RNA) where: Base-Base interactions energy: -124.218 where: short stacking energy: -60.146 Base-Backbone interact. energy: -0.505 local terms energy: -74.761169 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -10.393 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -102.742178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.742178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.742178 (E_RNA) where: Base-Base interactions energy: -46.807 where: short stacking energy: -36.886 Base-Backbone interact. energy: -0.084 local terms energy: -55.850395 where: bonds (distance) C4'-P energy: -9.086 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -10.433 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: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -140.974485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.974485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.974485 (E_RNA) where: Base-Base interactions energy: -83.065 where: short stacking energy: -40.618 Base-Backbone interact. energy: -1.048 local terms energy: -56.862063 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -10.760 flat angles P-C4'-P energy: -11.144 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: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -83.165209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.165209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.165209 (E_RNA) where: Base-Base interactions energy: -30.582 where: short stacking energy: -30.495 Base-Backbone interact. energy: -0.168 local terms energy: -52.415275 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -10.957 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -6.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -80.192721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.192721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.192721 (E_RNA) where: Base-Base interactions energy: -28.596 where: short stacking energy: -28.225 Base-Backbone interact. energy: -0.088 local terms energy: -51.509002 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -10.350 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -234.982997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.982997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.982997 (E_RNA) where: Base-Base interactions energy: -157.928 where: short stacking energy: -70.779 Base-Backbone interact. energy: -0.061 local terms energy: -76.994063 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -19.009 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: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -235.409307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.409307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.409307 (E_RNA) where: Base-Base interactions energy: -157.104 where: short stacking energy: -73.248 Base-Backbone interact. energy: -0.001 local terms energy: -78.303828 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -221.685234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.685234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.685234 (E_RNA) where: Base-Base interactions energy: -153.309 where: short stacking energy: -69.383 Base-Backbone interact. energy: -0.647 local terms energy: -67.729073 where: bonds (distance) C4'-P energy: -7.427 bonds (distance) P-C4' energy: -12.041 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -22.389 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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -203.712675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.712675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.712675 (E_RNA) where: Base-Base interactions energy: -130.137 where: short stacking energy: -63.776 Base-Backbone interact. energy: -0.006 local terms energy: -73.568877 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -17.494 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: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -190.649463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.649463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.649463 (E_RNA) where: Base-Base interactions energy: -116.649 where: short stacking energy: -57.652 Base-Backbone interact. energy: -0.102 local terms energy: -73.898720 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -13.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -175.727833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.727833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.727833 (E_RNA) where: Base-Base interactions energy: -109.045 where: short stacking energy: -45.362 Base-Backbone interact. energy: -0.187 local terms energy: -66.496740 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -8.058 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -10.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -93.394493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.394493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.394493 (E_RNA) where: Base-Base interactions energy: -39.452 where: short stacking energy: -38.023 Base-Backbone interact. energy: -0.052 local terms energy: -53.890556 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -146.119925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.119925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.119925 (E_RNA) where: Base-Base interactions energy: -92.664 where: short stacking energy: -44.756 Base-Backbone interact. energy: -0.243 local terms energy: -53.212448 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -10.693 flat angles P-C4'-P energy: -9.000 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: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -86.013255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.013255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.013255 (E_RNA) where: Base-Base interactions energy: -32.855 where: short stacking energy: -26.246 Base-Backbone interact. energy: 0.470 local terms energy: -53.627794 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -12.137 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -86.418195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.418195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.418195 (E_RNA) where: Base-Base interactions energy: -28.696 where: short stacking energy: -28.696 Base-Backbone interact. energy: -0.002 local terms energy: -57.720577 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -4.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -236.681466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.681466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.681466 (E_RNA) where: Base-Base interactions energy: -149.247 where: short stacking energy: -64.794 Base-Backbone interact. energy: -0.002 local terms energy: -87.432182 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -231.137764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.137764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.137764 (E_RNA) where: Base-Base interactions energy: -148.701 where: short stacking energy: -68.965 Base-Backbone interact. energy: -0.105 local terms energy: -82.331094 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -20.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -236.508842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.508842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.508842 (E_RNA) where: Base-Base interactions energy: -166.308 where: short stacking energy: -66.563 Base-Backbone interact. energy: -1.192 local terms energy: -69.008200 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -11.646 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -18.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -222.625381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.625381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.625381 (E_RNA) where: Base-Base interactions energy: -149.411 where: short stacking energy: -69.702 Base-Backbone interact. energy: -0.012 local terms energy: -73.202128 where: bonds (distance) C4'-P energy: -10.334 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -22.196 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: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -210.338492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.338492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.338492 (E_RNA) where: Base-Base interactions energy: -130.066 where: short stacking energy: -62.022 Base-Backbone interact. energy: -2.104 local terms energy: -78.168633 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -176.223257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.223257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.223257 (E_RNA) where: Base-Base interactions energy: -114.788 where: short stacking energy: -51.851 Base-Backbone interact. energy: 0.628 local terms energy: -62.063648 where: bonds (distance) C4'-P energy: -11.179 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -158.395963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.395963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.395963 (E_RNA) where: Base-Base interactions energy: -105.426 where: short stacking energy: -43.970 Base-Backbone interact. energy: -1.300 local terms energy: -51.669709 where: bonds (distance) C4'-P energy: -6.604 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -4.247 tors. eta vs tors. theta energy: -10.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -77.830631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.830631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.830631 (E_RNA) where: Base-Base interactions energy: -34.253 where: short stacking energy: -29.250 Base-Backbone interact. energy: -0.314 local terms energy: -43.264277 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -11.456 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: 2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -78.504395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.504395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.504395 (E_RNA) where: Base-Base interactions energy: -32.672 where: short stacking energy: -27.486 Base-Backbone interact. energy: -0.519 local terms energy: -45.313970 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -8.706 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -85.082310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.082310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.082310 (E_RNA) where: Base-Base interactions energy: -28.677 where: short stacking energy: -27.732 Base-Backbone interact. energy: -0.042 local terms energy: -56.363822 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -237.341349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.341349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.341349 (E_RNA) where: Base-Base interactions energy: -149.141 where: short stacking energy: -67.573 Base-Backbone interact. energy: -0.216 local terms energy: -87.983594 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -12.274 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: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -235.506873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.506873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.506873 (E_RNA) where: Base-Base interactions energy: -159.870 where: short stacking energy: -65.899 Base-Backbone interact. energy: 0.057 local terms energy: -75.693379 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -225.260171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.260171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.260171 (E_RNA) where: Base-Base interactions energy: -146.417 where: short stacking energy: -67.288 Base-Backbone interact. energy: -0.007 local terms energy: -78.836585 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -10.169 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: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -200.726352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.726352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.726352 (E_RNA) where: Base-Base interactions energy: -128.840 where: short stacking energy: -61.495 Base-Backbone interact. energy: -0.168 local terms energy: -71.718550 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -18.194 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: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -221.924032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.924032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.924032 (E_RNA) where: Base-Base interactions energy: -144.700 where: short stacking energy: -60.921 Base-Backbone interact. energy: -0.047 local terms energy: -77.177963 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -172.378668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.378668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.378668 (E_RNA) where: Base-Base interactions energy: -114.155 where: short stacking energy: -50.901 Base-Backbone interact. energy: -0.072 local terms energy: -58.151499 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -11.619 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: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -142.512520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.512520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.512520 (E_RNA) where: Base-Base interactions energy: -89.534 where: short stacking energy: -41.109 Base-Backbone interact. energy: -0.477 local terms energy: -52.501363 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -9.953 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -4.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -87.111129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.111129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.111129 (E_RNA) where: Base-Base interactions energy: -34.809 where: short stacking energy: -34.809 Base-Backbone interact. energy: -0.130 local terms energy: -52.171835 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -9.195 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -80.166042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.166042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.166042 (E_RNA) where: Base-Base interactions energy: -29.355 where: short stacking energy: -29.355 Base-Backbone interact. energy: 0.174 local terms energy: -50.984817 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -2.783 tors. eta vs tors. theta energy: 1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -89.538676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.538676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.538676 (E_RNA) where: Base-Base interactions energy: -25.860 where: short stacking energy: -25.960 Base-Backbone interact. energy: -0.293 local terms energy: -63.384781 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -3.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -235.244940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.244940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.244940 (E_RNA) where: Base-Base interactions energy: -151.335 where: short stacking energy: -71.872 Base-Backbone interact. energy: -0.052 local terms energy: -83.857420 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -236.351136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.351136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.351136 (E_RNA) where: Base-Base interactions energy: -158.053 where: short stacking energy: -71.522 Base-Backbone interact. energy: -0.170 local terms energy: -78.128629 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -20.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -230.532873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.532873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.532873 (E_RNA) where: Base-Base interactions energy: -151.135 where: short stacking energy: -77.133 Base-Backbone interact. energy: -0.657 local terms energy: -78.740655 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -222.743501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.743501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.743501 (E_RNA) where: Base-Base interactions energy: -149.177 where: short stacking energy: -74.882 Base-Backbone interact. energy: 0.473 local terms energy: -74.038943 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -219.641481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.641481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.641481 (E_RNA) where: Base-Base interactions energy: -140.852 where: short stacking energy: -68.676 Base-Backbone interact. energy: -0.005 local terms energy: -78.784202 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -12.905 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: 104 Temperature: 1.150000 Total energy: -154.377547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.377547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.377547 (E_RNA) where: Base-Base interactions energy: -95.759 where: short stacking energy: -49.838 Base-Backbone interact. energy: -0.215 local terms energy: -58.403908 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -11.699 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -11.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -176.545367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.545367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.545367 (E_RNA) where: Base-Base interactions energy: -118.755 where: short stacking energy: -49.901 Base-Backbone interact. energy: -0.385 local terms energy: -57.404681 where: bonds (distance) C4'-P energy: -8.654 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -8.225 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: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -121.301122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.301122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.301122 (E_RNA) where: Base-Base interactions energy: -56.161 where: short stacking energy: -31.327 Base-Backbone interact. energy: -0.178 local terms energy: -64.961830 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -126.771693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.771693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.771693 (E_RNA) where: Base-Base interactions energy: -72.662 where: short stacking energy: -35.331 Base-Backbone interact. energy: -0.289 local terms energy: -53.820416 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -9.501 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -9.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -74.352366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.352366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.352366 (E_RNA) where: Base-Base interactions energy: -36.512 where: short stacking energy: -35.773 Base-Backbone interact. energy: 0.532 local terms energy: -38.372504 where: bonds (distance) C4'-P energy: -5.617 bonds (distance) P-C4' energy: -9.017 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -2.614 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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -236.303377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.303377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.303377 (E_RNA) where: Base-Base interactions energy: -160.342 where: short stacking energy: -79.017 Base-Backbone interact. energy: -0.036 local terms energy: -75.925672 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -237.169301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.169301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.169301 (E_RNA) where: Base-Base interactions energy: -163.490 where: short stacking energy: -69.492 Base-Backbone interact. energy: -1.016 local terms energy: -72.662947 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -19.617 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: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -238.400457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.400457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.400457 (E_RNA) where: Base-Base interactions energy: -161.566 where: short stacking energy: -64.229 Base-Backbone interact. energy: -0.255 local terms energy: -76.579390 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -11.395 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -213.753731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.753731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.753731 (E_RNA) where: Base-Base interactions energy: -143.443 where: short stacking energy: -63.974 Base-Backbone interact. energy: -0.772 local terms energy: -69.538976 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -20.662 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: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -220.242973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.242973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.242973 (E_RNA) where: Base-Base interactions energy: -146.545 where: short stacking energy: -67.695 Base-Backbone interact. energy: -0.083 local terms energy: -73.615147 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -176.468055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.468055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.468055 (E_RNA) where: Base-Base interactions energy: -107.118 where: short stacking energy: -47.056 Base-Backbone interact. energy: -0.150 local terms energy: -69.200414 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -16.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -138.448816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.448816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.448816 (E_RNA) where: Base-Base interactions energy: -86.089 where: short stacking energy: -48.040 Base-Backbone interact. energy: 1.023 local terms energy: -53.382686 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -10.288 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -10.655 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: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -96.753557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.753557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.753557 (E_RNA) where: Base-Base interactions energy: -40.587 where: short stacking energy: -29.763 Base-Backbone interact. energy: -1.893 local terms energy: -54.273871 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -3.339 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: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -94.117779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.117779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.117779 (E_RNA) where: Base-Base interactions energy: -36.631 where: short stacking energy: -36.484 Base-Backbone interact. energy: -0.539 local terms energy: -56.948270 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -6.306 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: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -74.975256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.975256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.975256 (E_RNA) where: Base-Base interactions energy: -30.431 where: short stacking energy: -30.336 Base-Backbone interact. energy: -0.217 local terms energy: -44.327763 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -11.297 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -7.260 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: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -246.701839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.701839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.701839 (E_RNA) where: Base-Base interactions energy: -160.160 where: short stacking energy: -72.618 Base-Backbone interact. energy: -1.576 local terms energy: -84.966322 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -12.973 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: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -224.100178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.100178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.100178 (E_RNA) where: Base-Base interactions energy: -143.222 where: short stacking energy: -59.691 Base-Backbone interact. energy: -0.003 local terms energy: -80.875267 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -20.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -227.259414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.259414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.259414 (E_RNA) where: Base-Base interactions energy: -145.670 where: short stacking energy: -66.362 Base-Backbone interact. energy: -0.012 local terms energy: -81.578052 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -7.192 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: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -211.744765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.744765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.744765 (E_RNA) where: Base-Base interactions energy: -144.264 where: short stacking energy: -65.806 Base-Backbone interact. energy: -0.111 local terms energy: -67.369833 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -9.228 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -210.595644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.595644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.595644 (E_RNA) where: Base-Base interactions energy: -139.250 where: short stacking energy: -57.911 Base-Backbone interact. energy: -0.037 local terms energy: -71.307720 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -15.567 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: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -161.429525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.429525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.429525 (E_RNA) where: Base-Base interactions energy: -103.022 where: short stacking energy: -49.088 Base-Backbone interact. energy: -0.087 local terms energy: -58.321135 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -10.024 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: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -156.160104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.160104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.160104 (E_RNA) where: Base-Base interactions energy: -90.414 where: short stacking energy: -40.168 Base-Backbone interact. energy: -1.532 local terms energy: -64.213959 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -8.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -108.260250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.260250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.260250 (E_RNA) where: Base-Base interactions energy: -56.912 where: short stacking energy: -39.497 Base-Backbone interact. energy: -0.325 local terms energy: -51.023065 where: bonds (distance) C4'-P energy: -9.394 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -11.509 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -5.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -81.639495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.639495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.639495 (E_RNA) where: Base-Base interactions energy: -25.942 where: short stacking energy: -24.855 Base-Backbone interact. energy: -0.023 local terms energy: -55.674622 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -11.417 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -11.935 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: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -86.849706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.849706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.849706 (E_RNA) where: Base-Base interactions energy: -42.996 where: short stacking energy: -33.985 Base-Backbone interact. energy: -0.206 local terms energy: -43.648337 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -8.463 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -0.800 tors. eta vs tors. theta energy: -3.032 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: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -247.963450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.963450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.963450 (E_RNA) where: Base-Base interactions energy: -160.412 where: short stacking energy: -76.502 Base-Backbone interact. energy: -0.485 local terms energy: -87.066475 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -226.069563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.069563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.069563 (E_RNA) where: Base-Base interactions energy: -145.398 where: short stacking energy: -68.569 Base-Backbone interact. energy: -0.167 local terms energy: -80.504841 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -231.860142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.860142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.860142 (E_RNA) where: Base-Base interactions energy: -148.359 where: short stacking energy: -74.737 Base-Backbone interact. energy: -0.019 local terms energy: -83.482214 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -9.942 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: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -220.650982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.650982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.650982 (E_RNA) where: Base-Base interactions energy: -140.545 where: short stacking energy: -68.373 Base-Backbone interact. energy: -0.687 local terms energy: -79.418519 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -196.902094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.902094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.902094 (E_RNA) where: Base-Base interactions energy: -126.359 where: short stacking energy: -47.793 Base-Backbone interact. energy: -0.045 local terms energy: -70.497408 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -13.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -176.418740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.418740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.418740 (E_RNA) where: Base-Base interactions energy: -116.930 where: short stacking energy: -55.226 Base-Backbone interact. energy: -0.008 local terms energy: -59.480895 where: bonds (distance) C4'-P energy: -10.807 bonds (distance) P-C4' energy: -11.528 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -12.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -149.307520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.307520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.307520 (E_RNA) where: Base-Base interactions energy: -92.209 where: short stacking energy: -36.400 Base-Backbone interact. energy: -1.069 local terms energy: -56.029779 where: bonds (distance) C4'-P energy: -9.170 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -9.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -104.193781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.193781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.193781 (E_RNA) where: Base-Base interactions energy: -47.945 where: short stacking energy: -40.096 Base-Backbone interact. energy: 0.713 local terms energy: -56.961916 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -8.182 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: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -104.238735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.238735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.238735 (E_RNA) where: Base-Base interactions energy: -51.964 where: short stacking energy: -31.643 Base-Backbone interact. energy: 0.952 local terms energy: -53.226049 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -3.434 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: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -74.926529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.926529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.926529 (E_RNA) where: Base-Base interactions energy: -30.634 where: short stacking energy: -19.722 Base-Backbone interact. energy: -0.314 local terms energy: -43.978451 where: bonds (distance) C4'-P energy: -8.081 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: 0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -241.344907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.344907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.344907 (E_RNA) where: Base-Base interactions energy: -160.207 where: short stacking energy: -68.763 Base-Backbone interact. energy: -0.013 local terms energy: -81.124839 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -224.048120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.048120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.048120 (E_RNA) where: Base-Base interactions energy: -155.670 where: short stacking energy: -76.581 Base-Backbone interact. energy: -0.270 local terms energy: -68.107733 where: bonds (distance) C4'-P energy: -10.491 bonds (distance) P-C4' energy: -10.388 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -230.206426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.206426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.206426 (E_RNA) where: Base-Base interactions energy: -151.270 where: short stacking energy: -68.601 Base-Backbone interact. energy: -0.892 local terms energy: -78.044712 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -22.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -223.602868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.602868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.602868 (E_RNA) where: Base-Base interactions energy: -147.736 where: short stacking energy: -68.822 Base-Backbone interact. energy: -0.038 local terms energy: -75.829519 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -195.082687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.082687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.082687 (E_RNA) where: Base-Base interactions energy: -119.742 where: short stacking energy: -54.963 Base-Backbone interact. energy: -0.608 local terms energy: -74.732533 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -14.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -195.369628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.369628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.369628 (E_RNA) where: Base-Base interactions energy: -123.417 where: short stacking energy: -60.512 Base-Backbone interact. energy: -0.069 local terms energy: -71.883524 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -16.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -169.086832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.086832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.086832 (E_RNA) where: Base-Base interactions energy: -98.776 where: short stacking energy: -53.119 Base-Backbone interact. energy: -0.028 local terms energy: -70.282606 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -14.779 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: 108 Temperature: 1.250000 Total energy: -93.888503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.888503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.888503 (E_RNA) where: Base-Base interactions energy: -39.817 where: short stacking energy: -36.244 Base-Backbone interact. energy: -0.300 local terms energy: -53.771580 where: bonds (distance) C4'-P energy: -9.642 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -87.393365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.393365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.393365 (E_RNA) where: Base-Base interactions energy: -24.504 where: short stacking energy: -24.504 Base-Backbone interact. energy: -0.159 local terms energy: -62.730974 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -3.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -90.441985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.441985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.441985 (E_RNA) where: Base-Base interactions energy: -59.281 where: short stacking energy: -22.631 Base-Backbone interact. energy: 0.432 local terms energy: -31.592759 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -10.962 flat angles P-C4'-P energy: -4.594 tors. eta vs tors. theta energy: 5.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -233.515277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.515277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.515277 (E_RNA) where: Base-Base interactions energy: -148.045 where: short stacking energy: -68.181 Base-Backbone interact. energy: -0.895 local terms energy: -84.575339 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -222.241680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.241680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.241680 (E_RNA) where: Base-Base interactions energy: -148.115 where: short stacking energy: -67.313 Base-Backbone interact. energy: -0.043 local terms energy: -74.083807 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -10.656 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: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -222.889380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.889380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.889380 (E_RNA) where: Base-Base interactions energy: -144.513 where: short stacking energy: -67.464 Base-Backbone interact. energy: 0.005 local terms energy: -78.381929 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -216.371135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.371135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.371135 (E_RNA) where: Base-Base interactions energy: -141.376 where: short stacking energy: -64.394 Base-Backbone interact. energy: -0.068 local terms energy: -74.927243 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -193.589503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.589503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.589503 (E_RNA) where: Base-Base interactions energy: -121.188 where: short stacking energy: -67.584 Base-Backbone interact. energy: -0.258 local terms energy: -72.143040 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -198.180349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.180349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.180349 (E_RNA) where: Base-Base interactions energy: -124.441 where: short stacking energy: -54.843 Base-Backbone interact. energy: -0.993 local terms energy: -72.746537 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -9.849 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: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -171.784910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.784910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.784910 (E_RNA) where: Base-Base interactions energy: -110.911 where: short stacking energy: -43.355 Base-Backbone interact. energy: -0.157 local terms energy: -60.716676 where: bonds (distance) C4'-P energy: -9.151 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -13.494 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: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -97.307736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.307736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.307736 (E_RNA) where: Base-Base interactions energy: -38.185 where: short stacking energy: -38.185 Base-Backbone interact. energy: -0.028 local terms energy: -59.095537 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -12.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -86.858998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.858998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.858998 (E_RNA) where: Base-Base interactions energy: -37.221 where: short stacking energy: -36.468 Base-Backbone interact. energy: -0.207 local terms energy: -49.431486 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: -5.240 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: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -86.071323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.071323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.071323 (E_RNA) where: Base-Base interactions energy: -29.510 where: short stacking energy: -26.129 Base-Backbone interact. energy: -0.424 local terms energy: -56.136627 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: 3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -235.795132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.795132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.795132 (E_RNA) where: Base-Base interactions energy: -155.185 where: short stacking energy: -71.882 Base-Backbone interact. energy: -0.613 local terms energy: -79.997435 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -8.960 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: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -227.016148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.016148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.016148 (E_RNA) where: Base-Base interactions energy: -150.574 where: short stacking energy: -69.455 Base-Backbone interact. energy: -0.119 local terms energy: -76.322573 where: bonds (distance) C4'-P energy: -11.107 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -223.318167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.318167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.318167 (E_RNA) where: Base-Base interactions energy: -147.804 where: short stacking energy: -68.654 Base-Backbone interact. energy: -0.001 local terms energy: -75.513587 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -10.722 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -20.740 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: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -213.607889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.607889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.607889 (E_RNA) where: Base-Base interactions energy: -134.312 where: short stacking energy: -72.043 Base-Backbone interact. energy: -0.216 local terms energy: -79.079984 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -23.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -189.752221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.752221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.752221 (E_RNA) where: Base-Base interactions energy: -122.109 where: short stacking energy: -58.134 Base-Backbone interact. energy: -0.030 local terms energy: -67.613505 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -205.401093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.401093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.401093 (E_RNA) where: Base-Base interactions energy: -129.984 where: short stacking energy: -59.304 Base-Backbone interact. energy: -1.900 local terms energy: -73.516135 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -19.572 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: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -188.637066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.637066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.637066 (E_RNA) where: Base-Base interactions energy: -123.505 where: short stacking energy: -59.250 Base-Backbone interact. energy: -0.268 local terms energy: -64.863979 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -14.896 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: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -95.051867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.051867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.051867 (E_RNA) where: Base-Base interactions energy: -34.860 where: short stacking energy: -34.860 Base-Backbone interact. energy: -0.150 local terms energy: -60.041214 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -95.828249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.828249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.828249 (E_RNA) where: Base-Base interactions energy: -45.186 where: short stacking energy: -45.186 Base-Backbone interact. energy: -0.016 local terms energy: -50.626320 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -10.531 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -3.872 tors. eta vs tors. theta energy: -6.153 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: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -82.981300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.981300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.981300 (E_RNA) where: Base-Base interactions energy: -29.739 where: short stacking energy: -29.739 Base-Backbone interact. energy: -0.027 local terms energy: -53.215895 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -10.145 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -3.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -234.732958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.732958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.732958 (E_RNA) where: Base-Base interactions energy: -154.450 where: short stacking energy: -68.577 Base-Backbone interact. energy: -0.609 local terms energy: -79.673463 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -20.217 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: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -229.859752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.859752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.859752 (E_RNA) where: Base-Base interactions energy: -148.641 where: short stacking energy: -67.981 Base-Backbone interact. energy: -0.337 local terms energy: -80.882380 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -20.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -227.776889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.776889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.776889 (E_RNA) where: Base-Base interactions energy: -148.734 where: short stacking energy: -68.218 Base-Backbone interact. energy: -0.142 local terms energy: -78.900323 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -215.878752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.878752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.878752 (E_RNA) where: Base-Base interactions energy: -143.882 where: short stacking energy: -70.046 Base-Backbone interact. energy: -0.153 local terms energy: -71.843650 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -9.738 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -215.112448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.112448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.112448 (E_RNA) where: Base-Base interactions energy: -138.918 where: short stacking energy: -57.896 Base-Backbone interact. energy: -0.670 local terms energy: -75.524961 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -17.645 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: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -193.236126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.236126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.236126 (E_RNA) where: Base-Base interactions energy: -125.956 where: short stacking energy: -56.102 Base-Backbone interact. energy: 0.125 local terms energy: -67.405366 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -10.229 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: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -155.877792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.877792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.877792 (E_RNA) where: Base-Base interactions energy: -92.944 where: short stacking energy: -49.162 Base-Backbone interact. energy: -0.684 local terms energy: -62.249643 where: bonds (distance) C4'-P energy: -8.940 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -9.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -118.513016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.513016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.513016 (E_RNA) where: Base-Base interactions energy: -60.277 where: short stacking energy: -48.075 Base-Backbone interact. energy: 2.629 local terms energy: -60.865111 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -9.909 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -14.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -103.310811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.310811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.310811 (E_RNA) where: Base-Base interactions energy: -47.126 where: short stacking energy: -21.904 Base-Backbone interact. energy: -0.010 local terms energy: -56.174839 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -10.311 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -79.797511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.797511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.797511 (E_RNA) where: Base-Base interactions energy: -30.385 where: short stacking energy: -19.924 Base-Backbone interact. energy: 0.353 local terms energy: -49.765338 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: 0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -238.437851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.437851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.437851 (E_RNA) where: Base-Base interactions energy: -156.839 where: short stacking energy: -68.642 Base-Backbone interact. energy: -0.098 local terms energy: -81.501383 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -10.398 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: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -231.393172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.393172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.393172 (E_RNA) where: Base-Base interactions energy: -151.387 where: short stacking energy: -73.407 Base-Backbone interact. energy: -0.001 local terms energy: -80.005162 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -11.748 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: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -210.300862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.300862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.300862 (E_RNA) where: Base-Base interactions energy: -137.930 where: short stacking energy: -66.874 Base-Backbone interact. energy: 0.218 local terms energy: -72.589283 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -16.108 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: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -227.766338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.766338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.766338 (E_RNA) where: Base-Base interactions energy: -154.643 where: short stacking energy: -70.253 Base-Backbone interact. energy: -1.076 local terms energy: -72.047127 where: bonds (distance) C4'-P energy: -9.828 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -20.218 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: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -220.136027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.136027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.136027 (E_RNA) where: Base-Base interactions energy: -145.335 where: short stacking energy: -69.092 Base-Backbone interact. energy: -0.021 local terms energy: -74.780395 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -177.278629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.278629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.278629 (E_RNA) where: Base-Base interactions energy: -111.892 where: short stacking energy: -54.340 Base-Backbone interact. energy: -0.691 local terms energy: -64.695850 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -11.469 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -11.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -128.084742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.084742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.084742 (E_RNA) where: Base-Base interactions energy: -72.295 where: short stacking energy: -30.982 Base-Backbone interact. energy: -0.740 local terms energy: -55.049010 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -6.269 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: 112 Temperature: 1.250000 Total energy: -137.685895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.685895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.685895 (E_RNA) where: Base-Base interactions energy: -85.069 where: short stacking energy: -48.097 Base-Backbone interact. energy: -1.394 local terms energy: -51.223281 where: bonds (distance) C4'-P energy: -8.541 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -7.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -79.197098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.197098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.197098 (E_RNA) where: Base-Base interactions energy: -33.846 where: short stacking energy: -28.603 Base-Backbone interact. energy: -0.533 local terms energy: -44.817937 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -4.349 tors. eta vs tors. theta energy: -1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -85.983688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.983688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.983688 (E_RNA) where: Base-Base interactions energy: -32.262 where: short stacking energy: -26.072 Base-Backbone interact. energy: -0.042 local terms energy: -53.678793 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -11.263 flat angles P-C4'-P energy: -4.633 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -233.324884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.324884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.324884 (E_RNA) where: Base-Base interactions energy: -151.282 where: short stacking energy: -67.115 Base-Backbone interact. energy: -0.032 local terms energy: -82.010192 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -23.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -213.029799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.029799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.029799 (E_RNA) where: Base-Base interactions energy: -134.984 where: short stacking energy: -59.579 Base-Backbone interact. energy: -0.731 local terms energy: -77.314474 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -223.316239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.316239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.316239 (E_RNA) where: Base-Base interactions energy: -146.565 where: short stacking energy: -71.730 Base-Backbone interact. energy: -0.151 local terms energy: -76.599686 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -12.530 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -230.899284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.899284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.899284 (E_RNA) where: Base-Base interactions energy: -156.532 where: short stacking energy: -69.154 Base-Backbone interact. energy: -0.218 local terms energy: -74.148748 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -196.448697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.448697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.448697 (E_RNA) where: Base-Base interactions energy: -122.800 where: short stacking energy: -62.417 Base-Backbone interact. energy: -0.156 local terms energy: -73.493057 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -19.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -195.840051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.840051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.840051 (E_RNA) where: Base-Base interactions energy: -126.477 where: short stacking energy: -65.624 Base-Backbone interact. energy: 0.028 local terms energy: -69.391567 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: -16.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -116.022227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.022227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.022227 (E_RNA) where: Base-Base interactions energy: -59.981 where: short stacking energy: -50.074 Base-Backbone interact. energy: -0.090 local terms energy: -55.951205 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -8.322 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: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -89.353844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.353844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.353844 (E_RNA) where: Base-Base interactions energy: -37.017 where: short stacking energy: -37.017 Base-Backbone interact. energy: -0.329 local terms energy: -52.008080 where: bonds (distance) C4'-P energy: -9.588 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -3.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -143.470206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.470206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.470206 (E_RNA) where: Base-Base interactions energy: -87.009 where: short stacking energy: -48.330 Base-Backbone interact. energy: -0.004 local terms energy: -56.457228 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -6.213 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: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -82.222197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.222197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.222197 (E_RNA) where: Base-Base interactions energy: -41.332 where: short stacking energy: -27.897 Base-Backbone interact. energy: -0.113 local terms energy: -40.776863 where: bonds (distance) C4'-P energy: -9.436 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -1.967 tors. eta vs tors. theta energy: 1.438 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: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -227.717197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.717197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.717197 (E_RNA) where: Base-Base interactions energy: -146.685 where: short stacking energy: -67.844 Base-Backbone interact. energy: -0.671 local terms energy: -80.361105 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -8.430 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: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -233.966789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.966789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.966789 (E_RNA) where: Base-Base interactions energy: -154.774 where: short stacking energy: -72.491 Base-Backbone interact. energy: -0.485 local terms energy: -78.707331 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -13.164 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -219.613298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.613298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.613298 (E_RNA) where: Base-Base interactions energy: -146.243 where: short stacking energy: -66.028 Base-Backbone interact. energy: -0.100 local terms energy: -73.269389 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -11.007 flat angles P-C4'-P energy: -11.234 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: 114 Temperature: 1.050000 Total energy: -224.062195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.062195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.062195 (E_RNA) where: Base-Base interactions energy: -149.119 where: short stacking energy: -72.176 Base-Backbone interact. energy: -0.001 local terms energy: -74.942149 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -12.900 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -200.098685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.098685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.098685 (E_RNA) where: Base-Base interactions energy: -120.836 where: short stacking energy: -61.567 Base-Backbone interact. energy: -1.074 local terms energy: -78.188842 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -18.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -174.742567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.742567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.742567 (E_RNA) where: Base-Base interactions energy: -111.111 where: short stacking energy: -48.559 Base-Backbone interact. energy: -0.088 local terms energy: -63.544112 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -12.068 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -13.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -129.549615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.549615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.549615 (E_RNA) where: Base-Base interactions energy: -72.782 where: short stacking energy: -52.524 Base-Backbone interact. energy: -0.097 local terms energy: -56.670467 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -6.183 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -96.532399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.532399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.532399 (E_RNA) where: Base-Base interactions energy: -42.186 where: short stacking energy: -31.993 Base-Backbone interact. energy: -0.141 local terms energy: -54.205363 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -144.650350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.650350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.650350 (E_RNA) where: Base-Base interactions energy: -96.044 where: short stacking energy: -35.568 Base-Backbone interact. energy: 0.423 local terms energy: -49.028849 where: bonds (distance) C4'-P energy: -9.629 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -10.973 flat angles P-C4'-P energy: -8.952 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: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -78.797887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.797887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.797887 (E_RNA) where: Base-Base interactions energy: -31.690 where: short stacking energy: -21.806 Base-Backbone interact. energy: -0.533 local terms energy: -46.574716 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: 4.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -224.663723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.663723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.663723 (E_RNA) where: Base-Base interactions energy: -141.407 where: short stacking energy: -74.154 Base-Backbone interact. energy: -0.005 local terms energy: -83.252262 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -229.276678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.276678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.276678 (E_RNA) where: Base-Base interactions energy: -147.343 where: short stacking energy: -64.442 Base-Backbone interact. energy: -0.046 local terms energy: -81.888091 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -224.115914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.115914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.115914 (E_RNA) where: Base-Base interactions energy: -145.984 where: short stacking energy: -66.876 Base-Backbone interact. energy: -0.152 local terms energy: -77.980463 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -225.063688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.063688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.063688 (E_RNA) where: Base-Base interactions energy: -145.980 where: short stacking energy: -67.267 Base-Backbone interact. energy: -0.730 local terms energy: -78.354186 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -17.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -205.925896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.925896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.925896 (E_RNA) where: Base-Base interactions energy: -132.775 where: short stacking energy: -63.253 Base-Backbone interact. energy: -0.001 local terms energy: -73.149528 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -13.516 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -19.544 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: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -192.506994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.506994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.506994 (E_RNA) where: Base-Base interactions energy: -124.444 where: short stacking energy: -61.409 Base-Backbone interact. energy: -0.094 local terms energy: -67.969177 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -12.061 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -17.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -125.126101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.126101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.126101 (E_RNA) where: Base-Base interactions energy: -79.467 where: short stacking energy: -37.834 Base-Backbone interact. energy: -0.547 local terms energy: -45.111730 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -5.597 tors. eta vs tors. theta energy: -3.485 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: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -138.455586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.455586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.455586 (E_RNA) where: Base-Base interactions energy: -91.123 where: short stacking energy: -42.179 Base-Backbone interact. energy: 1.613 local terms energy: -48.945027 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -11.239 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -2.028 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: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -91.606884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.606884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.606884 (E_RNA) where: Base-Base interactions energy: -35.467 where: short stacking energy: -35.243 Base-Backbone interact. energy: -0.019 local terms energy: -56.120755 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -7.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -89.410450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.410450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.410450 (E_RNA) where: Base-Base interactions energy: -34.840 where: short stacking energy: -26.449 Base-Backbone interact. energy: 1.449 local terms energy: -56.019812 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -9.711 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: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -233.941642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.941642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.941642 (E_RNA) where: Base-Base interactions energy: -151.546 where: short stacking energy: -71.216 Base-Backbone interact. energy: -0.001 local terms energy: -82.394808 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -22.075 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: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -213.423120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.423120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.423120 (E_RNA) where: Base-Base interactions energy: -146.524 where: short stacking energy: -76.585 Base-Backbone interact. energy: -0.018 local terms energy: -66.880897 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -19.783 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: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -236.173999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.173999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.173999 (E_RNA) where: Base-Base interactions energy: -155.879 where: short stacking energy: -71.506 Base-Backbone interact. energy: -0.313 local terms energy: -79.981396 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -20.619 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: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -225.820177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.820177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.820177 (E_RNA) where: Base-Base interactions energy: -146.404 where: short stacking energy: -66.786 Base-Backbone interact. energy: -0.069 local terms energy: -79.346972 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -21.775 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: 116 Temperature: 1.100000 Total energy: -204.434070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.434070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.434070 (E_RNA) where: Base-Base interactions energy: -133.746 where: short stacking energy: -60.017 Base-Backbone interact. energy: -0.095 local terms energy: -70.592404 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -180.225998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.225998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.225998 (E_RNA) where: Base-Base interactions energy: -117.369 where: short stacking energy: -57.643 Base-Backbone interact. energy: 1.227 local terms energy: -64.084620 where: bonds (distance) C4'-P energy: -9.722 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -13.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -140.710088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.710088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.710088 (E_RNA) where: Base-Base interactions energy: -81.823 where: short stacking energy: -40.105 Base-Backbone interact. energy: -0.114 local terms energy: -58.772778 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -5.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -103.421558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.421558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.421558 (E_RNA) where: Base-Base interactions energy: -49.189 where: short stacking energy: -26.835 Base-Backbone interact. energy: -0.348 local terms energy: -53.883768 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -2.853 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: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -95.052123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.052123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.052123 (E_RNA) where: Base-Base interactions energy: -47.249 where: short stacking energy: -37.025 Base-Backbone interact. energy: -0.100 local terms energy: -47.703023 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -12.251 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -0.644 tors. eta vs tors. theta energy: -5.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -94.319531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.319531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.319531 (E_RNA) where: Base-Base interactions energy: -44.130 where: short stacking energy: -39.822 Base-Backbone interact. energy: -1.651 local terms energy: -48.538482 where: bonds (distance) C4'-P energy: -8.567 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -5.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -239.001176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.001176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.001176 (E_RNA) where: Base-Base interactions energy: -156.092 where: short stacking energy: -71.505 Base-Backbone interact. energy: -0.021 local terms energy: -82.888419 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -22.928 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: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -219.574658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.574658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.574658 (E_RNA) where: Base-Base interactions energy: -139.735 where: short stacking energy: -70.134 Base-Backbone interact. energy: -0.834 local terms energy: -79.005579 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -10.762 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: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -233.806059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.806059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.806059 (E_RNA) where: Base-Base interactions energy: -154.086 where: short stacking energy: -68.069 Base-Backbone interact. energy: 0.495 local terms energy: -80.215067 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -21.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -225.269340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.269340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.269340 (E_RNA) where: Base-Base interactions energy: -142.688 where: short stacking energy: -59.797 Base-Backbone interact. energy: -0.104 local terms energy: -82.476808 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -212.688182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.688182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.688182 (E_RNA) where: Base-Base interactions energy: -135.633 where: short stacking energy: -70.034 Base-Backbone interact. energy: -0.029 local terms energy: -77.025443 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -19.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -177.273401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.273401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.273401 (E_RNA) where: Base-Base interactions energy: -111.566 where: short stacking energy: -50.451 Base-Backbone interact. energy: -0.276 local terms energy: -65.431241 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -11.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -142.526053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.526053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.526053 (E_RNA) where: Base-Base interactions energy: -84.852 where: short stacking energy: -39.702 Base-Backbone interact. energy: -0.798 local terms energy: -56.875848 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -7.340 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: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -103.040008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.040008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.040008 (E_RNA) where: Base-Base interactions energy: -41.534 where: short stacking energy: -41.534 Base-Backbone interact. energy: -0.255 local terms energy: -61.250975 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -10.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -104.791653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.791653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.791653 (E_RNA) where: Base-Base interactions energy: -41.567 where: short stacking energy: -35.521 Base-Backbone interact. energy: -0.113 local terms energy: -63.111424 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -10.118 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: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -82.309000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.309000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.309000 (E_RNA) where: Base-Base interactions energy: -44.705 where: short stacking energy: -24.288 Base-Backbone interact. energy: 0.844 local terms energy: -38.447351 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -11.193 flat angles C4'-P-C4' energy: -7.096 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -232.358665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.358665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.358665 (E_RNA) where: Base-Base interactions energy: -151.532 where: short stacking energy: -65.234 Base-Backbone interact. energy: 0.478 local terms energy: -81.304638 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -217.542023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.542023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.542023 (E_RNA) where: Base-Base interactions energy: -137.821 where: short stacking energy: -73.670 Base-Backbone interact. energy: -0.160 local terms energy: -79.561308 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -21.302 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: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -225.999442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.999442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.999442 (E_RNA) where: Base-Base interactions energy: -149.200 where: short stacking energy: -59.251 Base-Backbone interact. energy: -0.346 local terms energy: -76.454042 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -221.086248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.086248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.086248 (E_RNA) where: Base-Base interactions energy: -148.840 where: short stacking energy: -70.487 Base-Backbone interact. energy: -0.123 local terms energy: -72.123206 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -11.815 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -211.614436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.614436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.614436 (E_RNA) where: Base-Base interactions energy: -142.250 where: short stacking energy: -55.728 Base-Backbone interact. energy: -0.078 local terms energy: -69.286682 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -11.445 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -14.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -177.563131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.563131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.563131 (E_RNA) where: Base-Base interactions energy: -119.033 where: short stacking energy: -47.438 Base-Backbone interact. energy: 0.170 local terms energy: -58.699416 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -174.539879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.539879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.539879 (E_RNA) where: Base-Base interactions energy: -111.722 where: short stacking energy: -65.311 Base-Backbone interact. energy: -0.138 local terms energy: -62.680195 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -10.483 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -14.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -91.872420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.872420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.872420 (E_RNA) where: Base-Base interactions energy: -46.038 where: short stacking energy: -21.181 Base-Backbone interact. energy: 1.795 local terms energy: -47.629114 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -5.287 tors. eta vs tors. theta energy: -0.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -118.065131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.065131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.065131 (E_RNA) where: Base-Base interactions energy: -55.248 where: short stacking energy: -36.421 Base-Backbone interact. energy: -0.203 local terms energy: -62.614333 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -1.606 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: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -84.426157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.426157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.426157 (E_RNA) where: Base-Base interactions energy: -37.586 where: short stacking energy: -30.696 Base-Backbone interact. energy: -0.979 local terms energy: -45.860960 where: bonds (distance) C4'-P energy: -9.746 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: 3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -228.986372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.986372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.986372 (E_RNA) where: Base-Base interactions energy: -148.100 where: short stacking energy: -73.749 Base-Backbone interact. energy: -0.002 local terms energy: -80.884546 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -245.478130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.478130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.478130 (E_RNA) where: Base-Base interactions energy: -163.012 where: short stacking energy: -66.694 Base-Backbone interact. energy: -0.045 local terms energy: -82.421334 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -198.367932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.367932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.367932 (E_RNA) where: Base-Base interactions energy: -128.977 where: short stacking energy: -57.722 Base-Backbone interact. energy: -0.159 local terms energy: -69.231997 where: bonds (distance) C4'-P energy: -9.812 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -222.586696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.586696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.586696 (E_RNA) where: Base-Base interactions energy: -148.875 where: short stacking energy: -67.022 Base-Backbone interact. energy: -0.081 local terms energy: -73.631382 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -20.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -212.907694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.907694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.907694 (E_RNA) where: Base-Base interactions energy: -137.589 where: short stacking energy: -56.245 Base-Backbone interact. energy: -0.097 local terms energy: -75.222025 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -17.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -180.890346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.890346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.890346 (E_RNA) where: Base-Base interactions energy: -105.762 where: short stacking energy: -50.301 Base-Backbone interact. energy: 0.541 local terms energy: -75.670291 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -13.022 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: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -209.275871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.275871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.275871 (E_RNA) where: Base-Base interactions energy: -138.747 where: short stacking energy: -63.110 Base-Backbone interact. energy: -0.582 local terms energy: -69.947288 where: bonds (distance) C4'-P energy: -9.165 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -17.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -131.514842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.514842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.514842 (E_RNA) where: Base-Base interactions energy: -76.369 where: short stacking energy: -35.919 Base-Backbone interact. energy: -1.665 local terms energy: -53.480289 where: bonds (distance) C4'-P energy: -9.591 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -3.665 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: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -86.374162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.374162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.374162 (E_RNA) where: Base-Base interactions energy: -33.590 where: short stacking energy: -26.199 Base-Backbone interact. energy: -0.405 local terms energy: -52.379012 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -3.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -73.435535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.435535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.435535 (E_RNA) where: Base-Base interactions energy: -30.682 where: short stacking energy: -30.682 Base-Backbone interact. energy: 1.065 local terms energy: -43.819077 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -9.357 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -232.154615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.154615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.154615 (E_RNA) where: Base-Base interactions energy: -151.179 where: short stacking energy: -69.905 Base-Backbone interact. energy: -0.327 local terms energy: -80.649099 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -17.750 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: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -230.010302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.010302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.010302 (E_RNA) where: Base-Base interactions energy: -160.507 where: short stacking energy: -66.556 Base-Backbone interact. energy: -0.991 local terms energy: -68.511749 where: bonds (distance) C4'-P energy: -10.271 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -12.364 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: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -219.891653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.891653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.891653 (E_RNA) where: Base-Base interactions energy: -143.385 where: short stacking energy: -63.341 Base-Backbone interact. energy: -0.488 local terms energy: -76.018324 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -19.259 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: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -174.105414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.105414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.105414 (E_RNA) where: Base-Base interactions energy: -105.202 where: short stacking energy: -62.888 Base-Backbone interact. energy: -0.541 local terms energy: -68.362623 where: bonds (distance) C4'-P energy: -8.949 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -17.556 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: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -200.612242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.612242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.612242 (E_RNA) where: Base-Base interactions energy: -133.480 where: short stacking energy: -61.426 Base-Backbone interact. energy: -0.041 local terms energy: -67.091124 where: bonds (distance) C4'-P energy: -10.077 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -15.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -176.882329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.882329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.882329 (E_RNA) where: Base-Base interactions energy: -103.497 where: short stacking energy: -42.979 Base-Backbone interact. energy: -0.238 local terms energy: -73.147106 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -205.396154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.396154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.396154 (E_RNA) where: Base-Base interactions energy: -124.541 where: short stacking energy: -69.305 Base-Backbone interact. energy: -0.003 local terms energy: -80.852248 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -23.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -141.638130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.638130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.638130 (E_RNA) where: Base-Base interactions energy: -89.001 where: short stacking energy: -43.913 Base-Backbone interact. energy: -0.555 local terms energy: -52.082427 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -8.281 flat angles P-C4'-P energy: -4.780 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -84.297450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.297450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.297450 (E_RNA) where: Base-Base interactions energy: -33.401 where: short stacking energy: -32.677 Base-Backbone interact. energy: -0.100 local terms energy: -50.796424 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -5.189 tors. eta vs tors. theta energy: -5.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -87.861787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.861787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.861787 (E_RNA) where: Base-Base interactions energy: -40.482 where: short stacking energy: -24.808 Base-Backbone interact. energy: 0.438 local terms energy: -47.818435 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -2.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -234.612366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.612366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.612366 (E_RNA) where: Base-Base interactions energy: -153.202 where: short stacking energy: -64.062 Base-Backbone interact. energy: -0.027 local terms energy: -81.383437 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -21.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -228.521191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.521191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.521191 (E_RNA) where: Base-Base interactions energy: -152.264 where: short stacking energy: -72.778 Base-Backbone interact. energy: -0.003 local terms energy: -76.253424 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -234.058473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.058473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.058473 (E_RNA) where: Base-Base interactions energy: -154.150 where: short stacking energy: -73.605 Base-Backbone interact. energy: -0.059 local terms energy: -79.849034 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -180.322836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.322836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.322836 (E_RNA) where: Base-Base interactions energy: -111.510 where: short stacking energy: -50.820 Base-Backbone interact. energy: -0.577 local terms energy: -68.235688 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -11.775 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: 121 Temperature: 1.100000 Total energy: -193.968073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.968073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.968073 (E_RNA) where: Base-Base interactions energy: -127.575 where: short stacking energy: -50.249 Base-Backbone interact. energy: -0.106 local terms energy: -66.287446 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -13.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -179.129471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.129471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.129471 (E_RNA) where: Base-Base interactions energy: -104.618 where: short stacking energy: -54.634 Base-Backbone interact. energy: -0.402 local terms energy: -74.109413 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -14.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -182.681672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.681672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.681672 (E_RNA) where: Base-Base interactions energy: -124.973 where: short stacking energy: -60.266 Base-Backbone interact. energy: -0.044 local terms energy: -57.664062 where: bonds (distance) C4'-P energy: -8.318 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -3.264 tors. eta vs tors. theta energy: -14.321 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: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -90.097449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.097449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.097449 (E_RNA) where: Base-Base interactions energy: -35.841 where: short stacking energy: -32.788 Base-Backbone interact. energy: -0.306 local terms energy: -53.950922 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -0.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -139.593853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.593853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.593853 (E_RNA) where: Base-Base interactions energy: -83.259 where: short stacking energy: -45.777 Base-Backbone interact. energy: 1.031 local terms energy: -57.365496 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -10.571 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -86.697332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.697332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.697332 (E_RNA) where: Base-Base interactions energy: -47.450 where: short stacking energy: -29.014 Base-Backbone interact. energy: 0.081 local terms energy: -39.327620 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -5.152 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: 2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -236.135578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.135578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.135578 (E_RNA) where: Base-Base interactions energy: -152.717 where: short stacking energy: -70.142 Base-Backbone interact. energy: -0.054 local terms energy: -83.364605 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -21.039 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: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -225.692178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.692178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.692178 (E_RNA) where: Base-Base interactions energy: -145.562 where: short stacking energy: -64.326 Base-Backbone interact. energy: -0.022 local terms energy: -80.107964 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -218.418797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.418797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.418797 (E_RNA) where: Base-Base interactions energy: -137.883 where: short stacking energy: -62.754 Base-Backbone interact. energy: -1.005 local terms energy: -79.531722 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -17.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -182.207886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.207886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.207886 (E_RNA) where: Base-Base interactions energy: -116.276 where: short stacking energy: -53.993 Base-Backbone interact. energy: -0.131 local terms energy: -65.801391 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -8.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -202.871730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.871730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.871730 (E_RNA) where: Base-Base interactions energy: -133.483 where: short stacking energy: -62.975 Base-Backbone interact. energy: -0.047 local terms energy: -69.341642 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -11.733 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -16.503 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: 122 Temperature: 1.150000 Total energy: -163.220511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.220511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.220511 (E_RNA) where: Base-Base interactions energy: -92.271 where: short stacking energy: -44.223 Base-Backbone interact. energy: -0.800 local terms energy: -70.149527 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -11.524 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: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -187.610076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.610076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.610076 (E_RNA) where: Base-Base interactions energy: -120.356 where: short stacking energy: -49.152 Base-Backbone interact. energy: -0.937 local terms energy: -66.316456 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -107.305810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.305810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.305810 (E_RNA) where: Base-Base interactions energy: -46.123 where: short stacking energy: -35.225 Base-Backbone interact. energy: -0.271 local terms energy: -60.911111 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -80.840652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.840652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.840652 (E_RNA) where: Base-Base interactions energy: -34.538 where: short stacking energy: -23.259 Base-Backbone interact. energy: 1.594 local terms energy: -47.896928 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -11.635 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: 0.997 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: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -83.607596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.607596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.607596 (E_RNA) where: Base-Base interactions energy: -38.025 where: short stacking energy: -36.779 Base-Backbone interact. energy: -0.105 local terms energy: -45.477192 where: bonds (distance) C4'-P energy: -10.165 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -4.922 tors. eta vs tors. theta energy: -2.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -226.422314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.422314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.422314 (E_RNA) where: Base-Base interactions energy: -146.409 where: short stacking energy: -70.973 Base-Backbone interact. energy: -0.520 local terms energy: -79.493537 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -234.863453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.863453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.863453 (E_RNA) where: Base-Base interactions energy: -154.848 where: short stacking energy: -55.483 Base-Backbone interact. energy: -0.431 local terms energy: -79.583790 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -230.276909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.276909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.276909 (E_RNA) where: Base-Base interactions energy: -150.060 where: short stacking energy: -65.702 Base-Backbone interact. energy: -0.084 local terms energy: -80.132784 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -221.408987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.408987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.408987 (E_RNA) where: Base-Base interactions energy: -143.742 where: short stacking energy: -62.701 Base-Backbone interact. energy: -0.839 local terms energy: -76.827660 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -11.588 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: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -196.644318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.644318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.644318 (E_RNA) where: Base-Base interactions energy: -119.778 where: short stacking energy: -62.274 Base-Backbone interact. energy: -0.051 local terms energy: -76.815498 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -173.795688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.795688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.795688 (E_RNA) where: Base-Base interactions energy: -105.899 where: short stacking energy: -57.850 Base-Backbone interact. energy: -0.035 local terms energy: -67.861385 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -170.605077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.605077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.605077 (E_RNA) where: Base-Base interactions energy: -109.753 where: short stacking energy: -52.290 Base-Backbone interact. energy: -0.054 local terms energy: -60.797998 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -11.441 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -12.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -91.344785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.344785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.344785 (E_RNA) where: Base-Base interactions energy: -36.138 where: short stacking energy: -36.138 Base-Backbone interact. energy: -0.258 local terms energy: -54.948627 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -3.689 tors. eta vs tors. theta energy: -7.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -84.594337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.594337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.594337 (E_RNA) where: Base-Base interactions energy: -34.193 where: short stacking energy: -25.040 Base-Backbone interact. energy: -1.037 local terms energy: -49.364878 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -7.802 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -1.147 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: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -87.594933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.594933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.594933 (E_RNA) where: Base-Base interactions energy: -39.884 where: short stacking energy: -36.374 Base-Backbone interact. energy: -0.023 local terms energy: -47.688031 where: bonds (distance) C4'-P energy: -9.494 bonds (distance) P-C4' energy: -7.865 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -6.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -238.328700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.328700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.328700 (E_RNA) where: Base-Base interactions energy: -153.333 where: short stacking energy: -65.104 Base-Backbone interact. energy: -0.848 local terms energy: -84.147654 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -225.852848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.852848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.852848 (E_RNA) where: Base-Base interactions energy: -147.687 where: short stacking energy: -68.204 Base-Backbone interact. energy: -0.592 local terms energy: -77.573631 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -18.653 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: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -218.514305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.514305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.514305 (E_RNA) where: Base-Base interactions energy: -147.484 where: short stacking energy: -59.358 Base-Backbone interact. energy: -0.005 local terms energy: -71.025972 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -234.647789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.647789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.647789 (E_RNA) where: Base-Base interactions energy: -156.223 where: short stacking energy: -69.660 Base-Backbone interact. energy: -1.525 local terms energy: -76.900094 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -203.146979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.146979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.146979 (E_RNA) where: Base-Base interactions energy: -130.566 where: short stacking energy: -61.649 Base-Backbone interact. energy: -0.204 local terms energy: -72.376919 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -17.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -165.465917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.465917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.465917 (E_RNA) where: Base-Base interactions energy: -95.570 where: short stacking energy: -48.070 Base-Backbone interact. energy: -0.201 local terms energy: -69.694485 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -14.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -167.549782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.549782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.549782 (E_RNA) where: Base-Base interactions energy: -108.820 where: short stacking energy: -41.570 Base-Backbone interact. energy: -0.405 local terms energy: -58.324748 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -5.791 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: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -95.718766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.718766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.718766 (E_RNA) where: Base-Base interactions energy: -37.401 where: short stacking energy: -34.537 Base-Backbone interact. energy: -0.094 local terms energy: -58.223140 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -2.568 tors. eta vs tors. theta energy: -5.700 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: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -82.010963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.010963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.010963 (E_RNA) where: Base-Base interactions energy: -34.018 where: short stacking energy: -34.018 Base-Backbone interact. energy: -0.274 local terms energy: -47.719159 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -8.998 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -6.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -84.053528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.053528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.053528 (E_RNA) where: Base-Base interactions energy: -23.534 where: short stacking energy: -18.955 Base-Backbone interact. energy: 0.571 local terms energy: -61.091019 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -4.013 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: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -242.699450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.699450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.699450 (E_RNA) where: Base-Base interactions energy: -161.200 where: short stacking energy: -67.981 Base-Backbone interact. energy: -0.090 local terms energy: -81.409807 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -12.949 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: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -228.055460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.055460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.055460 (E_RNA) where: Base-Base interactions energy: -149.457 where: short stacking energy: -67.245 Base-Backbone interact. energy: -0.660 local terms energy: -77.938981 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -17.748 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: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -225.872814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.872814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.872814 (E_RNA) where: Base-Base interactions energy: -145.355 where: short stacking energy: -69.922 Base-Backbone interact. energy: 0.432 local terms energy: -80.949328 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -20.423 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: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -205.191504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.191504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.191504 (E_RNA) where: Base-Base interactions energy: -127.119 where: short stacking energy: -53.125 Base-Backbone interact. energy: -0.628 local terms energy: -77.444769 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -17.750 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: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -180.354295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.354295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.354295 (E_RNA) where: Base-Base interactions energy: -109.342 where: short stacking energy: -61.621 Base-Backbone interact. energy: -0.007 local terms energy: -71.005375 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -14.804 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: 125 Temperature: 1.150000 Total energy: -149.186962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.186962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.186962 (E_RNA) where: Base-Base interactions energy: -90.481 where: short stacking energy: -46.376 Base-Backbone interact. energy: -0.229 local terms energy: -58.476941 where: bonds (distance) C4'-P energy: -9.319 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -8.566 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: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -161.075076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.075076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.075076 (E_RNA) where: Base-Base interactions energy: -93.541 where: short stacking energy: -51.199 Base-Backbone interact. energy: -0.064 local terms energy: -67.470053 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -10.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -92.479787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.479787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.479787 (E_RNA) where: Base-Base interactions energy: -47.528 where: short stacking energy: -37.886 Base-Backbone interact. energy: -0.125 local terms energy: -44.826419 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -5.424 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: 1.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -78.097063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.097063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.097063 (E_RNA) where: Base-Base interactions energy: -30.172 where: short stacking energy: -30.272 Base-Backbone interact. energy: -0.183 local terms energy: -47.741701 where: bonds (distance) C4'-P energy: -9.551 bonds (distance) P-C4' energy: -12.748 flat angles C4'-P-C4' energy: -11.198 flat angles P-C4'-P energy: -7.990 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: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -100.558818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.558818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.558818 (E_RNA) where: Base-Base interactions energy: -43.043 where: short stacking energy: -42.286 Base-Backbone interact. energy: -0.075 local terms energy: -57.440902 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -7.020 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: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -228.749804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.749804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.749804 (E_RNA) where: Base-Base interactions energy: -153.913 where: short stacking energy: -61.933 Base-Backbone interact. energy: -1.123 local terms energy: -73.714110 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -242.211766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.211766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.211766 (E_RNA) where: Base-Base interactions energy: -161.328 where: short stacking energy: -59.976 Base-Backbone interact. energy: -0.971 local terms energy: -79.913226 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -18.352 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: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -211.613947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.613947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.613947 (E_RNA) where: Base-Base interactions energy: -136.479 where: short stacking energy: -65.678 Base-Backbone interact. energy: -0.100 local terms energy: -75.035184 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -19.025 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: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -212.529886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.529886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.529886 (E_RNA) where: Base-Base interactions energy: -143.119 where: short stacking energy: -61.944 Base-Backbone interact. energy: -0.084 local terms energy: -69.327718 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -170.264707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.264707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.264707 (E_RNA) where: Base-Base interactions energy: -109.722 where: short stacking energy: -47.236 Base-Backbone interact. energy: -0.183 local terms energy: -60.359886 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -11.528 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -164.209877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.209877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.209877 (E_RNA) where: Base-Base interactions energy: -104.634 where: short stacking energy: -49.081 Base-Backbone interact. energy: -0.169 local terms energy: -59.406399 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -11.240 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -10.246 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: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -184.092145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.092145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.092145 (E_RNA) where: Base-Base interactions energy: -112.954 where: short stacking energy: -47.715 Base-Backbone interact. energy: -0.333 local terms energy: -70.805508 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -16.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -88.834245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.834245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.834245 (E_RNA) where: Base-Base interactions energy: -34.802 where: short stacking energy: -34.802 Base-Backbone interact. energy: 0.851 local terms energy: -54.883422 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -9.829 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -81.303066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.303066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.303066 (E_RNA) where: Base-Base interactions energy: -33.914 where: short stacking energy: -30.074 Base-Backbone interact. energy: -0.466 local terms energy: -46.923812 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -2.137 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -4.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -82.881928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.881928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.881928 (E_RNA) where: Base-Base interactions energy: -32.558 where: short stacking energy: -29.839 Base-Backbone interact. energy: -0.143 local terms energy: -50.180943 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: 0.884 tors. eta vs tors. theta energy: -2.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -235.734471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.734471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.734471 (E_RNA) where: Base-Base interactions energy: -152.590 where: short stacking energy: -68.123 Base-Backbone interact. energy: -0.004 local terms energy: -83.139813 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -22.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -246.257525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.257525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.257525 (E_RNA) where: Base-Base interactions energy: -171.180 where: short stacking energy: -68.101 Base-Backbone interact. energy: -0.098 local terms energy: -74.979634 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -213.040934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.040934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.040934 (E_RNA) where: Base-Base interactions energy: -138.431 where: short stacking energy: -68.568 Base-Backbone interact. energy: -0.004 local terms energy: -74.606739 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -199.556708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.556708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.556708 (E_RNA) where: Base-Base interactions energy: -132.760 where: short stacking energy: -58.547 Base-Backbone interact. energy: -0.600 local terms energy: -66.197091 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -11.736 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: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -213.342720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.342720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.342720 (E_RNA) where: Base-Base interactions energy: -137.390 where: short stacking energy: -62.089 Base-Backbone interact. energy: -0.977 local terms energy: -74.975089 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -208.409661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.409661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.409661 (E_RNA) where: Base-Base interactions energy: -140.636 where: short stacking energy: -63.161 Base-Backbone interact. energy: -0.018 local terms energy: -67.755724 where: bonds (distance) C4'-P energy: -10.396 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -136.249616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.249616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.249616 (E_RNA) where: Base-Base interactions energy: -79.821 where: short stacking energy: -30.535 Base-Backbone interact. energy: 1.089 local terms energy: -57.517570 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -9.669 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: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -91.317112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.317112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.317112 (E_RNA) where: Base-Base interactions energy: -34.668 where: short stacking energy: -34.668 Base-Backbone interact. energy: -0.101 local terms energy: -56.547902 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -12.073 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -5.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -89.851811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.851811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.851811 (E_RNA) where: Base-Base interactions energy: -35.122 where: short stacking energy: -32.542 Base-Backbone interact. energy: -0.095 local terms energy: -54.634246 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -4.220 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: 10, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -76.768256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.768256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.768256 (E_RNA) where: Base-Base interactions energy: -27.989 where: short stacking energy: -29.322 Base-Backbone interact. energy: -0.468 local terms energy: -48.311382 where: bonds (distance) C4'-P energy: -10.253 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -2.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -235.092262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.092262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.092262 (E_RNA) where: Base-Base interactions energy: -155.063 where: short stacking energy: -70.195 Base-Backbone interact. energy: -0.071 local terms energy: -79.958764 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -12.128 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: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -249.270598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.270598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.270598 (E_RNA) where: Base-Base interactions energy: -166.864 where: short stacking energy: -70.085 Base-Backbone interact. energy: -0.114 local terms energy: -82.293108 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -20.202 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: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -215.088061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.088061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.088061 (E_RNA) where: Base-Base interactions energy: -140.153 where: short stacking energy: -65.172 Base-Backbone interact. energy: -0.043 local terms energy: -74.891512 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -208.771958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.771958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.771958 (E_RNA) where: Base-Base interactions energy: -146.553 where: short stacking energy: -70.569 Base-Backbone interact. energy: 0.088 local terms energy: -62.306614 where: bonds (distance) C4'-P energy: -7.602 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -14.350 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: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -214.378218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.378218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.378218 (E_RNA) where: Base-Base interactions energy: -145.889 where: short stacking energy: -68.744 Base-Backbone interact. energy: -0.322 local terms energy: -68.166514 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -193.899188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.899188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.899188 (E_RNA) where: Base-Base interactions energy: -127.957 where: short stacking energy: -55.743 Base-Backbone interact. energy: -0.110 local terms energy: -65.831786 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -14.921 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: 128 Temperature: 1.200000 Total energy: -170.246313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.246313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.246313 (E_RNA) where: Base-Base interactions energy: -104.892 where: short stacking energy: -45.562 Base-Backbone interact. energy: -0.044 local terms energy: -65.310691 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -11.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -93.448756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.448756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.448756 (E_RNA) where: Base-Base interactions energy: -38.099 where: short stacking energy: -38.099 Base-Backbone interact. energy: -0.057 local terms energy: -55.292812 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -10.277 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -102.009783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.009783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.009783 (E_RNA) where: Base-Base interactions energy: -54.035 where: short stacking energy: -32.752 Base-Backbone interact. energy: -0.149 local terms energy: -47.825239 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -8.163 flat angles P-C4'-P energy: -5.534 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: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -81.787282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.787282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.787282 (E_RNA) where: Base-Base interactions energy: -25.586 where: short stacking energy: -25.586 Base-Backbone interact. energy: -0.130 local terms energy: -56.070685 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -5.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -234.372089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.372089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.372089 (E_RNA) where: Base-Base interactions energy: -155.860 where: short stacking energy: -75.886 Base-Backbone interact. energy: -0.242 local terms energy: -78.270071 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -23.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -231.868264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.868264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.868264 (E_RNA) where: Base-Base interactions energy: -157.822 where: short stacking energy: -68.235 Base-Backbone interact. energy: -0.461 local terms energy: -73.585399 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -16.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -214.730177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.730177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.730177 (E_RNA) where: Base-Base interactions energy: -140.134 where: short stacking energy: -70.645 Base-Backbone interact. energy: -0.002 local terms energy: -74.594827 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -10.608 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: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -221.088509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.088509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.088509 (E_RNA) where: Base-Base interactions energy: -140.216 where: short stacking energy: -68.229 Base-Backbone interact. energy: -0.001 local terms energy: -80.871527 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -200.079960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.079960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.079960 (E_RNA) where: Base-Base interactions energy: -132.837 where: short stacking energy: -49.561 Base-Backbone interact. energy: -0.096 local terms energy: -67.146575 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -12.898 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: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -195.489861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.489861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.489861 (E_RNA) where: Base-Base interactions energy: -124.189 where: short stacking energy: -52.308 Base-Backbone interact. energy: -0.024 local terms energy: -71.276654 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -205.719759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.719759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.719759 (E_RNA) where: Base-Base interactions energy: -133.507 where: short stacking energy: -56.150 Base-Backbone interact. energy: -0.154 local terms energy: -72.058968 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -104.451657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.451657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.451657 (E_RNA) where: Base-Base interactions energy: -41.537 where: short stacking energy: -41.537 Base-Backbone interact. energy: -0.133 local terms energy: -62.782020 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -12.225 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: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -88.634261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.634261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.634261 (E_RNA) where: Base-Base interactions energy: -36.038 where: short stacking energy: -39.008 Base-Backbone interact. energy: -0.368 local terms energy: -52.228218 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -7.873 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -9.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -77.327623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.327623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.327623 (E_RNA) where: Base-Base interactions energy: -27.824 where: short stacking energy: -21.004 Base-Backbone interact. energy: -0.068 local terms energy: -49.435404 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -3.416 tors. eta vs tors. theta energy: 0.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -243.254125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.254125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.254125 (E_RNA) where: Base-Base interactions energy: -169.179 where: short stacking energy: -78.968 Base-Backbone interact. energy: -0.136 local terms energy: -73.939271 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -232.348106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.348106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.348106 (E_RNA) where: Base-Base interactions energy: -154.277 where: short stacking energy: -72.222 Base-Backbone interact. energy: -0.605 local terms energy: -77.466125 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -210.903374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.903374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.903374 (E_RNA) where: Base-Base interactions energy: -132.396 where: short stacking energy: -69.794 Base-Backbone interact. energy: -0.178 local terms energy: -78.328924 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -19.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -220.018072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.018072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.018072 (E_RNA) where: Base-Base interactions energy: -146.373 where: short stacking energy: -58.481 Base-Backbone interact. energy: -0.624 local terms energy: -73.021936 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -17.189 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: 130 Temperature: 1.100000 Total energy: -201.073638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.073638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.073638 (E_RNA) where: Base-Base interactions energy: -127.239 where: short stacking energy: -66.299 Base-Backbone interact. energy: -0.060 local terms energy: -73.774816 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -16.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -219.788091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.788091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.788091 (E_RNA) where: Base-Base interactions energy: -141.302 where: short stacking energy: -66.087 Base-Backbone interact. energy: -0.035 local terms energy: -78.450774 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -21.265 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: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -193.615113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.615113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.615113 (E_RNA) where: Base-Base interactions energy: -121.361 where: short stacking energy: -55.427 Base-Backbone interact. energy: -0.366 local terms energy: -71.888404 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -7.977 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: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -95.207936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.207936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.207936 (E_RNA) where: Base-Base interactions energy: -47.304 where: short stacking energy: -41.436 Base-Backbone interact. energy: -0.025 local terms energy: -47.878992 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -9.421 flat angles C4'-P-C4' energy: -9.140 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -99.647522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.647522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.647522 (E_RNA) where: Base-Base interactions energy: -34.614 where: short stacking energy: -29.291 Base-Backbone interact. energy: -0.198 local terms energy: -64.835829 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -6.085 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: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -81.342331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.342331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.342331 (E_RNA) where: Base-Base interactions energy: -34.197 where: short stacking energy: -31.212 Base-Backbone interact. energy: -0.144 local terms energy: -47.001415 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -12.793 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: 2.314 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: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -242.197313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.197313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.197313 (E_RNA) where: Base-Base interactions energy: -161.230 where: short stacking energy: -74.381 Base-Backbone interact. energy: -0.002 local terms energy: -80.965017 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -22.068 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: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -233.778102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.778102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.778102 (E_RNA) where: Base-Base interactions energy: -150.740 where: short stacking energy: -72.809 Base-Backbone interact. energy: -0.109 local terms energy: -82.929725 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -197.074768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.074768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.074768 (E_RNA) where: Base-Base interactions energy: -123.004 where: short stacking energy: -50.809 Base-Backbone interact. energy: -0.096 local terms energy: -73.974508 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -208.002619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.002619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.002619 (E_RNA) where: Base-Base interactions energy: -141.296 where: short stacking energy: -69.992 Base-Backbone interact. energy: -0.501 local terms energy: -66.206023 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -11.466 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -20.570 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: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -217.994308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.994308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.994308 (E_RNA) where: Base-Base interactions energy: -148.479 where: short stacking energy: -69.470 Base-Backbone interact. energy: -0.131 local terms energy: -69.384696 where: bonds (distance) C4'-P energy: -11.522 bonds (distance) P-C4' energy: -11.149 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -19.711 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: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -216.955718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.955718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.955718 (E_RNA) where: Base-Base interactions energy: -142.508 where: short stacking energy: -60.630 Base-Backbone interact. energy: -0.095 local terms energy: -74.353481 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -182.963539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.963539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.963539 (E_RNA) where: Base-Base interactions energy: -114.175 where: short stacking energy: -61.686 Base-Backbone interact. energy: 1.422 local terms energy: -70.211331 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -8.864 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: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -95.420330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.420330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.420330 (E_RNA) where: Base-Base interactions energy: -45.429 where: short stacking energy: -33.788 Base-Backbone interact. energy: -0.048 local terms energy: -49.942970 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -8.478 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -8.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -93.600778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.600778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.600778 (E_RNA) where: Base-Base interactions energy: -36.902 where: short stacking energy: -32.481 Base-Backbone interact. energy: -1.498 local terms energy: -55.200976 where: bonds (distance) C4'-P energy: -11.372 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -4.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -79.781036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.781036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.781036 (E_RNA) where: Base-Base interactions energy: -26.144 where: short stacking energy: -26.144 Base-Backbone interact. energy: -0.234 local terms energy: -53.402384 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -2.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -233.539043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.539043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.539043 (E_RNA) where: Base-Base interactions energy: -156.087 where: short stacking energy: -74.659 Base-Backbone interact. energy: -0.009 local terms energy: -77.442829 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -241.236847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.236847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.236847 (E_RNA) where: Base-Base interactions energy: -161.037 where: short stacking energy: -74.268 Base-Backbone interact. energy: -0.044 local terms energy: -80.156278 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -204.363595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.363595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.363595 (E_RNA) where: Base-Base interactions energy: -141.179 where: short stacking energy: -58.262 Base-Backbone interact. energy: -0.149 local terms energy: -63.036283 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -7.243 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: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -202.391870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.391870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.391870 (E_RNA) where: Base-Base interactions energy: -134.347 where: short stacking energy: -59.267 Base-Backbone interact. energy: -0.247 local terms energy: -67.798154 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -14.454 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: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -214.378756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.378756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.378756 (E_RNA) where: Base-Base interactions energy: -142.929 where: short stacking energy: -63.863 Base-Backbone interact. energy: -0.874 local terms energy: -70.575471 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -7.419 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: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -209.678211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.678211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.678211 (E_RNA) where: Base-Base interactions energy: -137.945 where: short stacking energy: -62.405 Base-Backbone interact. energy: -0.631 local terms energy: -71.102740 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -9.558 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: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -197.429142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.429142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.429142 (E_RNA) where: Base-Base interactions energy: -135.603 where: short stacking energy: -58.171 Base-Backbone interact. energy: -0.093 local terms energy: -61.733131 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -11.176 flat angles P-C4'-P energy: -4.094 tors. eta vs tors. theta energy: -16.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -88.325755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.325755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.325755 (E_RNA) where: Base-Base interactions energy: -35.037 where: short stacking energy: -35.037 Base-Backbone interact. energy: -0.163 local terms energy: -53.125660 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -10.323 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -6.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -89.812362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.812362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.812362 (E_RNA) where: Base-Base interactions energy: -35.346 where: short stacking energy: -24.347 Base-Backbone interact. energy: -0.607 local terms energy: -53.859527 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: 1.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -78.682088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.682088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.682088 (E_RNA) where: Base-Base interactions energy: -24.148 where: short stacking energy: -24.148 Base-Backbone interact. energy: -0.280 local terms energy: -54.253339 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -9.395 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: 1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -233.321026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.321026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.321026 (E_RNA) where: Base-Base interactions energy: -150.792 where: short stacking energy: -74.267 Base-Backbone interact. energy: -0.255 local terms energy: -82.274294 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -9.830 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: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -239.274634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.274634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.274634 (E_RNA) where: Base-Base interactions energy: -162.072 where: short stacking energy: -77.716 Base-Backbone interact. energy: -0.232 local terms energy: -76.970309 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -210.564856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.564856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.564856 (E_RNA) where: Base-Base interactions energy: -138.929 where: short stacking energy: -64.441 Base-Backbone interact. energy: -0.121 local terms energy: -71.515657 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -16.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -218.862580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.862580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.862580 (E_RNA) where: Base-Base interactions energy: -149.812 where: short stacking energy: -67.515 Base-Backbone interact. energy: -0.068 local terms energy: -68.982241 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -9.449 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -9.240 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: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -205.604522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.604522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.604522 (E_RNA) where: Base-Base interactions energy: -135.646 where: short stacking energy: -63.448 Base-Backbone interact. energy: -0.414 local terms energy: -69.544366 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -211.075709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.075709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.075709 (E_RNA) where: Base-Base interactions energy: -140.368 where: short stacking energy: -61.638 Base-Backbone interact. energy: 0.803 local terms energy: -71.510965 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -10.132 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -11.726 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: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -177.815419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.815419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.815419 (E_RNA) where: Base-Base interactions energy: -115.787 where: short stacking energy: -50.539 Base-Backbone interact. energy: -0.784 local terms energy: -61.244949 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -5.275 tors. eta vs tors. theta energy: -10.722 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: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -88.319885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.319885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.319885 (E_RNA) where: Base-Base interactions energy: -32.566 where: short stacking energy: -32.566 Base-Backbone interact. energy: -0.411 local terms energy: -55.342783 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -95.610030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.610030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.610030 (E_RNA) where: Base-Base interactions energy: -39.601 where: short stacking energy: -39.601 Base-Backbone interact. energy: -0.143 local terms energy: -55.866563 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -5.170 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -88.724623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.724623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.724623 (E_RNA) where: Base-Base interactions energy: -44.280 where: short stacking energy: -28.826 Base-Backbone interact. energy: -0.088 local terms energy: -44.356507 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -11.748 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -3.459 tors. eta vs tors. theta energy: -2.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -244.451158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.451158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.451158 (E_RNA) where: Base-Base interactions energy: -160.494 where: short stacking energy: -72.692 Base-Backbone interact. energy: -1.103 local terms energy: -82.854409 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -233.535988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.535988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.535988 (E_RNA) where: Base-Base interactions energy: -152.522 where: short stacking energy: -77.137 Base-Backbone interact. energy: -0.227 local terms energy: -80.787103 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -229.998488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.998488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.998488 (E_RNA) where: Base-Base interactions energy: -149.681 where: short stacking energy: -69.491 Base-Backbone interact. energy: -0.024 local terms energy: -80.293157 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -196.360842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.360842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.360842 (E_RNA) where: Base-Base interactions energy: -130.897 where: short stacking energy: -58.148 Base-Backbone interact. energy: -0.031 local terms energy: -65.432963 where: bonds (distance) C4'-P energy: -8.380 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -14.945 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: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -210.543994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.543994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.543994 (E_RNA) where: Base-Base interactions energy: -137.758 where: short stacking energy: -65.737 Base-Backbone interact. energy: -0.082 local terms energy: -72.704361 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -187.905965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.905965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.905965 (E_RNA) where: Base-Base interactions energy: -122.359 where: short stacking energy: -55.341 Base-Backbone interact. energy: -1.282 local terms energy: -64.265143 where: bonds (distance) C4'-P energy: -9.213 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -13.072 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: 134 Temperature: 1.200000 Total energy: -195.821746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.821746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.821746 (E_RNA) where: Base-Base interactions energy: -128.768 where: short stacking energy: -60.239 Base-Backbone interact. energy: -0.056 local terms energy: -66.998350 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -15.979 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: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -82.199906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.199906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.199906 (E_RNA) where: Base-Base interactions energy: -34.744 where: short stacking energy: -34.744 Base-Backbone interact. energy: -0.085 local terms energy: -47.370823 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -5.963 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -4.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -89.758318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.758318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.758318 (E_RNA) where: Base-Base interactions energy: -34.661 where: short stacking energy: -32.855 Base-Backbone interact. energy: -0.088 local terms energy: -55.009413 where: bonds (distance) C4'-P energy: -8.698 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -9.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -84.404739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.404739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.404739 (E_RNA) where: Base-Base interactions energy: -31.529 where: short stacking energy: -26.346 Base-Backbone interact. energy: -0.321 local terms energy: -52.554632 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -10.050 flat angles P-C4'-P energy: -3.652 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -246.913244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.913244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.913244 (E_RNA) where: Base-Base interactions energy: -168.887 where: short stacking energy: -80.328 Base-Backbone interact. energy: -1.053 local terms energy: -76.972919 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -21.532 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: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -235.064874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.064874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.064874 (E_RNA) where: Base-Base interactions energy: -150.086 where: short stacking energy: -75.818 Base-Backbone interact. energy: -0.307 local terms energy: -84.672296 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -231.999000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.999000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.999000 (E_RNA) where: Base-Base interactions energy: -153.381 where: short stacking energy: -72.411 Base-Backbone interact. energy: -0.002 local terms energy: -78.615675 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -217.217580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.217580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.217580 (E_RNA) where: Base-Base interactions energy: -139.074 where: short stacking energy: -60.639 Base-Backbone interact. energy: -0.647 local terms energy: -77.497149 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -19.883 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: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -197.692035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.692035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.692035 (E_RNA) where: Base-Base interactions energy: -121.220 where: short stacking energy: -58.427 Base-Backbone interact. energy: -0.205 local terms energy: -76.267801 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -16.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -181.959053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.959053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.959053 (E_RNA) where: Base-Base interactions energy: -119.807 where: short stacking energy: -56.859 Base-Backbone interact. energy: -0.060 local terms energy: -62.091613 where: bonds (distance) C4'-P energy: -8.260 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -14.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -170.122213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.122213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.122213 (E_RNA) where: Base-Base interactions energy: -114.811 where: short stacking energy: -54.862 Base-Backbone interact. energy: -0.200 local terms energy: -55.111913 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -10.886 flat angles P-C4'-P energy: -1.089 tors. eta vs tors. theta energy: -11.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -104.893856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.893856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.893856 (E_RNA) where: Base-Base interactions energy: -39.582 where: short stacking energy: -35.224 Base-Backbone interact. energy: -0.179 local terms energy: -65.132631 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -7.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -83.320918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.320918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.320918 (E_RNA) where: Base-Base interactions energy: -28.238 where: short stacking energy: -26.932 Base-Backbone interact. energy: -0.116 local terms energy: -54.966399 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -2.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -82.457583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.457583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.457583 (E_RNA) where: Base-Base interactions energy: -29.246 where: short stacking energy: -27.908 Base-Backbone interact. energy: -1.687 local terms energy: -51.524254 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -3.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -229.281940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.281940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.281940 (E_RNA) where: Base-Base interactions energy: -142.284 where: short stacking energy: -69.767 Base-Backbone interact. energy: -0.005 local terms energy: -86.993544 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -238.553221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.553221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.553221 (E_RNA) where: Base-Base interactions energy: -161.344 where: short stacking energy: -75.995 Base-Backbone interact. energy: -0.003 local terms energy: -77.206768 where: bonds (distance) C4'-P energy: -10.073 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -8.501 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: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -222.751120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.751120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.751120 (E_RNA) where: Base-Base interactions energy: -142.539 where: short stacking energy: -58.592 Base-Backbone interact. energy: -0.101 local terms energy: -80.110841 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -11.936 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: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -224.757701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.757701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.757701 (E_RNA) where: Base-Base interactions energy: -149.978 where: short stacking energy: -74.482 Base-Backbone interact. energy: -0.168 local terms energy: -74.612400 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -9.621 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: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -200.705764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.705764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.705764 (E_RNA) where: Base-Base interactions energy: -131.394 where: short stacking energy: -47.818 Base-Backbone interact. energy: -0.075 local terms energy: -69.236881 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -13.468 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: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -193.038055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.038055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.038055 (E_RNA) where: Base-Base interactions energy: -134.106 where: short stacking energy: -52.661 Base-Backbone interact. energy: -1.364 local terms energy: -57.567238 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -10.689 flat angles C4'-P-C4' energy: -7.020 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -13.906 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: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -165.028857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.028857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.028857 (E_RNA) where: Base-Base interactions energy: -102.639 where: short stacking energy: -49.663 Base-Backbone interact. energy: -0.059 local terms energy: -62.330124 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -10.271 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -11.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -84.419652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.419652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.419652 (E_RNA) where: Base-Base interactions energy: -29.762 where: short stacking energy: -24.776 Base-Backbone interact. energy: -0.224 local terms energy: -54.433522 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -11.089 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -83.853527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.853527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.853527 (E_RNA) where: Base-Base interactions energy: -32.797 where: short stacking energy: -32.797 Base-Backbone interact. energy: -0.338 local terms energy: -50.718151 where: bonds (distance) C4'-P energy: -11.377 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -4.675 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: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -83.150284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.150284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.150284 (E_RNA) where: Base-Base interactions energy: -28.465 where: short stacking energy: -28.465 Base-Backbone interact. energy: -0.236 local terms energy: -54.449935 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -2.067 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: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -235.922968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.922968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.922968 (E_RNA) where: Base-Base interactions energy: -148.745 where: short stacking energy: -75.860 Base-Backbone interact. energy: -0.081 local terms energy: -87.096992 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -22.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -222.579686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.579686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.579686 (E_RNA) where: Base-Base interactions energy: -139.471 where: short stacking energy: -59.182 Base-Backbone interact. energy: -0.056 local terms energy: -83.051941 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -10.623 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: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -235.117510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.117510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.117510 (E_RNA) where: Base-Base interactions energy: -153.509 where: short stacking energy: -70.955 Base-Backbone interact. energy: -0.717 local terms energy: -80.891517 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -208.967813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.967813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.967813 (E_RNA) where: Base-Base interactions energy: -138.466 where: short stacking energy: -64.001 Base-Backbone interact. energy: 1.666 local terms energy: -72.167668 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -9.655 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -218.629035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.629035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.629035 (E_RNA) where: Base-Base interactions energy: -140.353 where: short stacking energy: -65.212 Base-Backbone interact. energy: 0.167 local terms energy: -78.443461 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -166.849005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.849005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.849005 (E_RNA) where: Base-Base interactions energy: -116.953 where: short stacking energy: -54.091 Base-Backbone interact. energy: -0.748 local terms energy: -49.148195 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -12.143 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -169.796807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.796807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.796807 (E_RNA) where: Base-Base interactions energy: -104.025 where: short stacking energy: -47.706 Base-Backbone interact. energy: -0.406 local terms energy: -65.365531 where: bonds (distance) C4'-P energy: -9.026 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -11.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -99.087330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.087330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.087330 (E_RNA) where: Base-Base interactions energy: -43.321 where: short stacking energy: -41.876 Base-Backbone interact. energy: -0.092 local terms energy: -55.674350 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -7.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -93.556309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.556309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.556309 (E_RNA) where: Base-Base interactions energy: -49.713 where: short stacking energy: -34.438 Base-Backbone interact. energy: 1.063 local terms energy: -44.906930 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -11.486 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -78.635538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.635538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.635538 (E_RNA) where: Base-Base interactions energy: -27.562 where: short stacking energy: -23.427 Base-Backbone interact. energy: -0.479 local terms energy: -50.594929 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -8.564 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: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -232.558428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.558428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.558428 (E_RNA) where: Base-Base interactions energy: -146.048 where: short stacking energy: -70.747 Base-Backbone interact. energy: -1.417 local terms energy: -85.094225 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -21.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -235.560962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.560962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.560962 (E_RNA) where: Base-Base interactions energy: -150.682 where: short stacking energy: -74.513 Base-Backbone interact. energy: -0.653 local terms energy: -84.226169 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -223.962813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.962813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.962813 (E_RNA) where: Base-Base interactions energy: -146.388 where: short stacking energy: -59.854 Base-Backbone interact. energy: -0.001 local terms energy: -77.573193 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -20.741 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: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -205.086073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.086073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.086073 (E_RNA) where: Base-Base interactions energy: -131.189 where: short stacking energy: -68.695 Base-Backbone interact. energy: -0.989 local terms energy: -72.907996 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -16.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -221.239391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.239391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.239391 (E_RNA) where: Base-Base interactions energy: -140.652 where: short stacking energy: -66.608 Base-Backbone interact. energy: -1.514 local terms energy: -79.073088 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -19.276 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: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -162.944842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.944842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.944842 (E_RNA) where: Base-Base interactions energy: -100.812 where: short stacking energy: -56.196 Base-Backbone interact. energy: -0.581 local terms energy: -61.551685 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -10.896 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -11.008 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: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -167.249291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.249291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.249291 (E_RNA) where: Base-Base interactions energy: -109.931 where: short stacking energy: -60.236 Base-Backbone interact. energy: -0.083 local terms energy: -57.235300 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -9.104 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -9.145 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: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -91.463602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.463602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.463602 (E_RNA) where: Base-Base interactions energy: -33.941 where: short stacking energy: -32.086 Base-Backbone interact. energy: -0.091 local terms energy: -57.430772 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -7.315 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: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -77.108601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.108601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.108601 (E_RNA) where: Base-Base interactions energy: -25.128 where: short stacking energy: -25.128 Base-Backbone interact. energy: -0.273 local terms energy: -51.707721 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -11.256 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: 0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -96.817421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.817421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.817421 (E_RNA) where: Base-Base interactions energy: -46.790 where: short stacking energy: -31.832 Base-Backbone interact. energy: -0.302 local terms energy: -49.725065 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -11.643 flat angles C4'-P-C4' energy: -5.773 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -7.695 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: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -230.964641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.964641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.964641 (E_RNA) where: Base-Base interactions energy: -148.646 where: short stacking energy: -64.345 Base-Backbone interact. energy: -0.026 local terms energy: -82.292697 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -8.975 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: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -247.425072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.425072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.425072 (E_RNA) where: Base-Base interactions energy: -171.800 where: short stacking energy: -65.493 Base-Backbone interact. energy: -0.576 local terms energy: -75.049199 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -11.428 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -224.415599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.415599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.415599 (E_RNA) where: Base-Base interactions energy: -147.817 where: short stacking energy: -70.984 Base-Backbone interact. energy: 0.005 local terms energy: -76.603627 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -7.803 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: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -223.794320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.794320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.794320 (E_RNA) where: Base-Base interactions energy: -146.927 where: short stacking energy: -71.611 Base-Backbone interact. energy: -0.467 local terms energy: -76.400788 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -225.473222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.473222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.473222 (E_RNA) where: Base-Base interactions energy: -146.373 where: short stacking energy: -62.857 Base-Backbone interact. energy: 0.048 local terms energy: -79.147984 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -182.710950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.710950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.710950 (E_RNA) where: Base-Base interactions energy: -124.994 where: short stacking energy: -54.853 Base-Backbone interact. energy: -1.076 local terms energy: -56.640248 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -11.296 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -12.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -170.046529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.046529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.046529 (E_RNA) where: Base-Base interactions energy: -111.369 where: short stacking energy: -49.193 Base-Backbone interact. energy: 0.077 local terms energy: -58.753737 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -12.745 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: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -91.594076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.594076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.594076 (E_RNA) where: Base-Base interactions energy: -35.888 where: short stacking energy: -34.431 Base-Backbone interact. energy: -0.253 local terms energy: -55.453026 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -5.154 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: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -86.658553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.658553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.658553 (E_RNA) where: Base-Base interactions energy: -32.597 where: short stacking energy: -32.038 Base-Backbone interact. energy: -0.290 local terms energy: -53.772104 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -8.877 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -0.125 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: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -76.215483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.215483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.215483 (E_RNA) where: Base-Base interactions energy: -29.005 where: short stacking energy: -21.555 Base-Backbone interact. energy: -0.470 local terms energy: -46.741013 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: 3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -241.422724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.422724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.422724 (E_RNA) where: Base-Base interactions energy: -162.910 where: short stacking energy: -76.349 Base-Backbone interact. energy: -0.689 local terms energy: -77.823865 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -12.267 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: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -237.491690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.491690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.491690 (E_RNA) where: Base-Base interactions energy: -162.432 where: short stacking energy: -77.247 Base-Backbone interact. energy: -0.113 local terms energy: -74.945940 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -223.927651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.927651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.927651 (E_RNA) where: Base-Base interactions energy: -151.934 where: short stacking energy: -73.187 Base-Backbone interact. energy: -0.260 local terms energy: -71.734328 where: bonds (distance) C4'-P energy: -8.756 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -222.211927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.211927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.211927 (E_RNA) where: Base-Base interactions energy: -142.709 where: short stacking energy: -58.987 Base-Backbone interact. energy: -0.005 local terms energy: -79.497256 where: bonds (distance) C4'-P energy: -8.373 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -215.110572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.110572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.110572 (E_RNA) where: Base-Base interactions energy: -142.912 where: short stacking energy: -68.304 Base-Backbone interact. energy: -0.067 local terms energy: -72.131556 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -176.968266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.968266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.968266 (E_RNA) where: Base-Base interactions energy: -111.522 where: short stacking energy: -59.698 Base-Backbone interact. energy: -0.543 local terms energy: -64.902674 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -11.704 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -14.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -159.600608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.600608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.600608 (E_RNA) where: Base-Base interactions energy: -101.331 where: short stacking energy: -40.279 Base-Backbone interact. energy: 0.414 local terms energy: -58.683473 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -11.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -94.208536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.208536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.208536 (E_RNA) where: Base-Base interactions energy: -37.880 where: short stacking energy: -37.639 Base-Backbone interact. energy: -0.085 local terms energy: -56.243974 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -10.507 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -1.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -82.244626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.244626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.244626 (E_RNA) where: Base-Base interactions energy: -28.919 where: short stacking energy: -27.069 Base-Backbone interact. energy: -0.043 local terms energy: -53.282776 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -11.806 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: 0.035 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: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -92.398544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.398544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.398544 (E_RNA) where: Base-Base interactions energy: -39.337 where: short stacking energy: -35.229 Base-Backbone interact. energy: -0.134 local terms energy: -52.927514 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -3.771 tors. eta vs tors. theta energy: -6.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -248.512834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.512834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.512834 (E_RNA) where: Base-Base interactions energy: -168.226 where: short stacking energy: -71.325 Base-Backbone interact. energy: -1.133 local terms energy: -79.154244 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -227.288377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.288377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.288377 (E_RNA) where: Base-Base interactions energy: -148.109 where: short stacking energy: -72.354 Base-Backbone interact. energy: -0.095 local terms energy: -79.085228 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -10.039 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: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -219.996861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.996861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.996861 (E_RNA) where: Base-Base interactions energy: -139.554 where: short stacking energy: -68.151 Base-Backbone interact. energy: -0.036 local terms energy: -80.407363 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -232.837064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.837064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.837064 (E_RNA) where: Base-Base interactions energy: -155.813 where: short stacking energy: -67.341 Base-Backbone interact. energy: -0.115 local terms energy: -76.909492 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -12.896 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: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -208.862812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.862812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.862812 (E_RNA) where: Base-Base interactions energy: -138.188 where: short stacking energy: -61.992 Base-Backbone interact. energy: -1.043 local terms energy: -69.631839 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -11.991 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -9.797 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: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -177.848087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.848087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.848087 (E_RNA) where: Base-Base interactions energy: -111.109 where: short stacking energy: -52.478 Base-Backbone interact. energy: -2.715 local terms energy: -64.024507 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -12.521 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: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -183.311769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.311769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.311769 (E_RNA) where: Base-Base interactions energy: -119.256 where: short stacking energy: -47.419 Base-Backbone interact. energy: -0.053 local terms energy: -64.003737 where: bonds (distance) C4'-P energy: -8.554 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -15.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -96.613580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.613580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.613580 (E_RNA) where: Base-Base interactions energy: -42.197 where: short stacking energy: -33.116 Base-Backbone interact. energy: -0.024 local terms energy: -54.392691 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -2.234 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: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -86.976289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.976289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.976289 (E_RNA) where: Base-Base interactions energy: -46.741 where: short stacking energy: -19.037 Base-Backbone interact. energy: 1.585 local terms energy: -41.820989 where: bonds (distance) C4'-P energy: -9.561 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -2.873 tors. eta vs tors. theta energy: 4.504 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: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -78.942760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.942760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.942760 (E_RNA) where: Base-Base interactions energy: -23.704 where: short stacking energy: -18.671 Base-Backbone interact. energy: -0.236 local terms energy: -55.002775 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -9.438 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -247.672393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.672393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.672393 (E_RNA) where: Base-Base interactions energy: -158.448 where: short stacking energy: -74.012 Base-Backbone interact. energy: -0.998 local terms energy: -88.226647 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -229.359310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.359310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.359310 (E_RNA) where: Base-Base interactions energy: -154.458 where: short stacking energy: -67.882 Base-Backbone interact. energy: -0.094 local terms energy: -74.806933 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -19.602 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: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -232.808531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.808531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.808531 (E_RNA) where: Base-Base interactions energy: -158.329 where: short stacking energy: -62.662 Base-Backbone interact. energy: -0.304 local terms energy: -74.175544 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -10.363 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -12.576 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: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -219.358601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.358601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.358601 (E_RNA) where: Base-Base interactions energy: -144.139 where: short stacking energy: -63.772 Base-Backbone interact. energy: -0.001 local terms energy: -75.218472 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -220.010628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.010628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.010628 (E_RNA) where: Base-Base interactions energy: -145.861 where: short stacking energy: -70.205 Base-Backbone interact. energy: -0.121 local terms energy: -74.028109 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -202.907298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.907298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.907298 (E_RNA) where: Base-Base interactions energy: -135.774 where: short stacking energy: -63.450 Base-Backbone interact. energy: -0.256 local terms energy: -66.877389 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -9.127 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: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -115.852162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.852162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.852162 (E_RNA) where: Base-Base interactions energy: -57.683 where: short stacking energy: -36.160 Base-Backbone interact. energy: 0.035 local terms energy: -58.204193 where: bonds (distance) C4'-P energy: -9.875 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -7.787 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: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -166.047534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.047534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.047534 (E_RNA) where: Base-Base interactions energy: -98.866 where: short stacking energy: -52.913 Base-Backbone interact. energy: -0.680 local terms energy: -66.501983 where: bonds (distance) C4'-P energy: -10.160 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -83.002022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.002022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.002022 (E_RNA) where: Base-Base interactions energy: -25.185 where: short stacking energy: -25.185 Base-Backbone interact. energy: -0.202 local terms energy: -57.615087 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -11.533 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -5.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -87.542211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.542211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.542211 (E_RNA) where: Base-Base interactions energy: -33.098 where: short stacking energy: -31.323 Base-Backbone interact. energy: -0.167 local terms energy: -54.277761 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -11.383 flat angles P-C4'-P energy: -3.991 tors. eta vs tors. theta energy: -7.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -249.453216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.453216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.453216 (E_RNA) where: Base-Base interactions energy: -164.691 where: short stacking energy: -76.479 Base-Backbone interact. energy: -0.618 local terms energy: -84.144259 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -235.094161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.094161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.094161 (E_RNA) where: Base-Base interactions energy: -158.651 where: short stacking energy: -63.394 Base-Backbone interact. energy: -0.104 local terms energy: -76.339082 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -223.424709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.424709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.424709 (E_RNA) where: Base-Base interactions energy: -142.764 where: short stacking energy: -60.990 Base-Backbone interact. energy: -0.359 local terms energy: -80.301715 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -222.878571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.878571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.878571 (E_RNA) where: Base-Base interactions energy: -141.237 where: short stacking energy: -65.431 Base-Backbone interact. energy: -0.033 local terms energy: -81.608307 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -10.242 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -24.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -212.891809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.891809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.891809 (E_RNA) where: Base-Base interactions energy: -137.685 where: short stacking energy: -57.897 Base-Backbone interact. energy: -0.417 local terms energy: -74.790022 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -161.576574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.576574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.576574 (E_RNA) where: Base-Base interactions energy: -98.588 where: short stacking energy: -50.794 Base-Backbone interact. energy: -0.194 local terms energy: -62.794128 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -109.329022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.329022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.329022 (E_RNA) where: Base-Base interactions energy: -44.478 where: short stacking energy: -41.482 Base-Backbone interact. energy: -0.095 local terms energy: -64.756778 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -9.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -155.144495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.144495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.144495 (E_RNA) where: Base-Base interactions energy: -91.210 where: short stacking energy: -53.573 Base-Backbone interact. energy: 0.116 local terms energy: -64.050739 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -9.216 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -12.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -81.777980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.777980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.777980 (E_RNA) where: Base-Base interactions energy: -23.693 where: short stacking energy: -23.532 Base-Backbone interact. energy: -0.166 local terms energy: -57.919242 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -83.494779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.494779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.494779 (E_RNA) where: Base-Base interactions energy: -41.249 where: short stacking energy: -25.182 Base-Backbone interact. energy: 0.238 local terms energy: -42.484487 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -9.509 flat angles P-C4'-P energy: -5.509 tors. eta vs tors. theta energy: 2.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -251.658279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.658279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.658279 (E_RNA) where: Base-Base interactions energy: -164.528 where: short stacking energy: -75.336 Base-Backbone interact. energy: -1.036 local terms energy: -86.093748 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -23.641 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: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -243.116717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.116717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.116717 (E_RNA) where: Base-Base interactions energy: -165.089 where: short stacking energy: -72.217 Base-Backbone interact. energy: -0.100 local terms energy: -77.928507 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -227.436590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.436590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.436590 (E_RNA) where: Base-Base interactions energy: -152.004 where: short stacking energy: -70.569 Base-Backbone interact. energy: -0.442 local terms energy: -74.991197 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -220.654707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.654707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.654707 (E_RNA) where: Base-Base interactions energy: -144.732 where: short stacking energy: -71.090 Base-Backbone interact. energy: -0.131 local terms energy: -75.791475 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -10.617 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: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -189.969133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.969133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.969133 (E_RNA) where: Base-Base interactions energy: -122.336 where: short stacking energy: -52.889 Base-Backbone interact. energy: -0.067 local terms energy: -67.565811 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -11.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -204.829683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.829683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.829683 (E_RNA) where: Base-Base interactions energy: -136.673 where: short stacking energy: -65.869 Base-Backbone interact. energy: -0.143 local terms energy: -68.014087 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -16.490 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: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -141.898484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.898484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.898484 (E_RNA) where: Base-Base interactions energy: -89.488 where: short stacking energy: -53.288 Base-Backbone interact. energy: 0.150 local terms energy: -52.560297 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -9.758 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -9.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -92.865396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.865396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.865396 (E_RNA) where: Base-Base interactions energy: -44.008 where: short stacking energy: -33.073 Base-Backbone interact. energy: 0.669 local terms energy: -49.526800 where: bonds (distance) C4'-P energy: -9.157 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -3.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -86.579526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.579526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.579526 (E_RNA) where: Base-Base interactions energy: -40.032 where: short stacking energy: -30.084 Base-Backbone interact. energy: -0.987 local terms energy: -45.560842 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -10.568 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -3.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -75.363905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.363905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.363905 (E_RNA) where: Base-Base interactions energy: -26.229 where: short stacking energy: -22.327 Base-Backbone interact. energy: -0.201 local terms energy: -48.933960 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -12.152 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -7.674 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: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -247.963184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.963184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.963184 (E_RNA) where: Base-Base interactions energy: -160.277 where: short stacking energy: -76.953 Base-Backbone interact. energy: -0.632 local terms energy: -87.053769 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -14.387 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: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -238.139879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.139879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.139879 (E_RNA) where: Base-Base interactions energy: -159.156 where: short stacking energy: -73.346 Base-Backbone interact. energy: 0.212 local terms energy: -79.195428 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -21.616 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: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -223.177075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.177075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.177075 (E_RNA) where: Base-Base interactions energy: -146.624 where: short stacking energy: -71.905 Base-Backbone interact. energy: -0.488 local terms energy: -76.065568 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -17.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -227.797426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.797426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.797426 (E_RNA) where: Base-Base interactions energy: -150.946 where: short stacking energy: -71.358 Base-Backbone interact. energy: -0.097 local terms energy: -76.753823 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -20.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -200.399597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.399597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.399597 (E_RNA) where: Base-Base interactions energy: -132.233 where: short stacking energy: -67.556 Base-Backbone interact. energy: -0.238 local terms energy: -67.928541 where: bonds (distance) C4'-P energy: -10.032 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -211.300888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.300888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.300888 (E_RNA) where: Base-Base interactions energy: -140.516 where: short stacking energy: -63.954 Base-Backbone interact. energy: -0.001 local terms energy: -70.784340 where: bonds (distance) C4'-P energy: -9.150 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -20.297 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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -150.450299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.450299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.450299 (E_RNA) where: Base-Base interactions energy: -87.894 where: short stacking energy: -38.613 Base-Backbone interact. energy: -0.659 local terms energy: -61.897431 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -6.652 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: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -93.678470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.678470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.678470 (E_RNA) where: Base-Base interactions energy: -37.238 where: short stacking energy: -33.065 Base-Backbone interact. energy: -0.166 local terms energy: -56.274475 where: bonds (distance) C4'-P energy: -11.007 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -5.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -89.581281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.581281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.581281 (E_RNA) where: Base-Base interactions energy: -41.732 where: short stacking energy: -41.732 Base-Backbone interact. energy: 0.503 local terms energy: -48.352496 where: bonds (distance) C4'-P energy: -10.044 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: -8.872 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: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -82.847374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.847374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.847374 (E_RNA) where: Base-Base interactions energy: -31.771 where: short stacking energy: -28.954 Base-Backbone interact. energy: -0.436 local terms energy: -50.640099 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -4.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -241.364352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.364352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.364352 (E_RNA) where: Base-Base interactions energy: -165.335 where: short stacking energy: -72.733 Base-Backbone interact. energy: -0.016 local terms energy: -76.013466 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -238.470647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.470647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.470647 (E_RNA) where: Base-Base interactions energy: -159.753 where: short stacking energy: -68.859 Base-Backbone interact. energy: -0.663 local terms energy: -78.054719 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -20.221 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: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -229.637776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.637776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.637776 (E_RNA) where: Base-Base interactions energy: -151.328 where: short stacking energy: -76.601 Base-Backbone interact. energy: -0.863 local terms energy: -77.447286 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -222.453636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.453636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.453636 (E_RNA) where: Base-Base interactions energy: -143.771 where: short stacking energy: -60.922 Base-Backbone interact. energy: -0.095 local terms energy: -78.587382 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -11.742 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -210.850340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.850340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.850340 (E_RNA) where: Base-Base interactions energy: -137.631 where: short stacking energy: -58.915 Base-Backbone interact. energy: -0.640 local terms energy: -72.579137 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -199.350155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.350155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.350155 (E_RNA) where: Base-Base interactions energy: -129.605 where: short stacking energy: -65.492 Base-Backbone interact. energy: -0.004 local terms energy: -69.741030 where: bonds (distance) C4'-P energy: -11.489 bonds (distance) P-C4' energy: -12.635 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -15.518 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: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -147.894896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.894896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.894896 (E_RNA) where: Base-Base interactions energy: -91.058 where: short stacking energy: -46.756 Base-Backbone interact. energy: -0.749 local terms energy: -56.088408 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -10.370 flat angles P-C4'-P energy: -4.594 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: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -92.375501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.375501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.375501 (E_RNA) where: Base-Base interactions energy: -47.332 where: short stacking energy: -34.616 Base-Backbone interact. energy: -0.499 local terms energy: -44.545236 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -9.728 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -79.793086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.793086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.793086 (E_RNA) where: Base-Base interactions energy: -29.717 where: short stacking energy: -29.717 Base-Backbone interact. energy: -0.034 local terms energy: -50.041949 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -8.923 flat angles P-C4'-P energy: -8.419 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: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -78.869991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.869991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.869991 (E_RNA) where: Base-Base interactions energy: -28.924 where: short stacking energy: -28.901 Base-Backbone interact. energy: -0.125 local terms energy: -49.820457 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -11.465 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: 1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -244.038956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.038956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.038956 (E_RNA) where: Base-Base interactions energy: -167.894 where: short stacking energy: -70.691 Base-Backbone interact. energy: -0.827 local terms energy: -75.318659 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -230.120698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.120698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.120698 (E_RNA) where: Base-Base interactions energy: -145.505 where: short stacking energy: -73.947 Base-Backbone interact. energy: -0.371 local terms energy: -84.244542 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -19.390 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: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -227.148109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.148109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.148109 (E_RNA) where: Base-Base interactions energy: -152.176 where: short stacking energy: -65.313 Base-Backbone interact. energy: -1.949 local terms energy: -73.022896 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -16.087 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: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -217.091340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.091340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.091340 (E_RNA) where: Base-Base interactions energy: -139.343 where: short stacking energy: -65.344 Base-Backbone interact. energy: -0.367 local terms energy: -77.381465 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -209.358695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.358695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.358695 (E_RNA) where: Base-Base interactions energy: -143.533 where: short stacking energy: -61.737 Base-Backbone interact. energy: -0.188 local terms energy: -65.638085 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -13.045 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -187.658646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.658646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.658646 (E_RNA) where: Base-Base interactions energy: -115.089 where: short stacking energy: -54.252 Base-Backbone interact. energy: -0.999 local terms energy: -71.571006 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -14.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -167.344618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.344618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.344618 (E_RNA) where: Base-Base interactions energy: -102.440 where: short stacking energy: -52.135 Base-Backbone interact. energy: 0.517 local terms energy: -65.421882 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -10.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -98.177554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.177554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.177554 (E_RNA) where: Base-Base interactions energy: -39.757 where: short stacking energy: -39.757 Base-Backbone interact. energy: -0.091 local terms energy: -58.329020 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -12.491 flat angles C4'-P-C4' energy: -9.993 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -12.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -82.473563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.473563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.473563 (E_RNA) where: Base-Base interactions energy: -24.947 where: short stacking energy: -23.801 Base-Backbone interact. energy: -0.104 local terms energy: -57.423374 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -9.455 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -5.704 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: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -120.211886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.211886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.211886 (E_RNA) where: Base-Base interactions energy: -63.336 where: short stacking energy: -30.314 Base-Backbone interact. energy: -0.321 local terms energy: -56.555466 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -5.067 tors. eta vs tors. theta energy: -5.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -243.394347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.394347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.394347 (E_RNA) where: Base-Base interactions energy: -163.714 where: short stacking energy: -65.424 Base-Backbone interact. energy: -2.261 local terms energy: -77.419594 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -20.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -240.250952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.250952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.250952 (E_RNA) where: Base-Base interactions energy: -156.566 where: short stacking energy: -70.532 Base-Backbone interact. energy: -0.630 local terms energy: -83.054910 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -11.446 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: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -230.830858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.830858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.830858 (E_RNA) where: Base-Base interactions energy: -144.640 where: short stacking energy: -68.239 Base-Backbone interact. energy: -0.089 local terms energy: -86.101514 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -208.596140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.596140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.596140 (E_RNA) where: Base-Base interactions energy: -136.980 where: short stacking energy: -61.660 Base-Backbone interact. energy: -0.575 local terms energy: -71.040983 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -12.529 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -20.903 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: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -172.135435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.135435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.135435 (E_RNA) where: Base-Base interactions energy: -112.696 where: short stacking energy: -52.095 Base-Backbone interact. energy: -0.156 local terms energy: -59.283431 where: bonds (distance) C4'-P energy: -7.904 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -7.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -207.471915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.471915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.471915 (E_RNA) where: Base-Base interactions energy: -135.718 where: short stacking energy: -60.089 Base-Backbone interact. energy: -0.408 local terms energy: -71.346163 where: bonds (distance) C4'-P energy: -10.008 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -161.531283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.531283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.531283 (E_RNA) where: Base-Base interactions energy: -106.997 where: short stacking energy: -50.178 Base-Backbone interact. energy: -0.002 local terms energy: -54.532513 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -5.419 tors. eta vs tors. theta energy: -12.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -92.355423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.355423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.355423 (E_RNA) where: Base-Base interactions energy: -37.632 where: short stacking energy: -37.632 Base-Backbone interact. energy: -0.008 local terms energy: -54.715423 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -4.055 tors. eta vs tors. theta energy: -4.239 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: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -78.958258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.958258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.958258 (E_RNA) where: Base-Base interactions energy: -29.329 where: short stacking energy: -29.329 Base-Backbone interact. energy: -0.184 local terms energy: -49.445057 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -7.690 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -2.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -128.255397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.255397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.255397 (E_RNA) where: Base-Base interactions energy: -80.268 where: short stacking energy: -35.014 Base-Backbone interact. energy: 1.381 local terms energy: -49.368126 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -11.754 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -242.549101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.549101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.549101 (E_RNA) where: Base-Base interactions energy: -166.206 where: short stacking energy: -74.366 Base-Backbone interact. energy: -0.005 local terms energy: -76.338559 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -231.246766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.246766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.246766 (E_RNA) where: Base-Base interactions energy: -148.661 where: short stacking energy: -75.783 Base-Backbone interact. energy: -0.186 local terms energy: -82.398848 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -235.226128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.226128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.226128 (E_RNA) where: Base-Base interactions energy: -156.974 where: short stacking energy: -74.804 Base-Backbone interact. energy: -0.003 local terms energy: -78.249294 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -217.719807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.719807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.719807 (E_RNA) where: Base-Base interactions energy: -141.011 where: short stacking energy: -66.365 Base-Backbone interact. energy: -0.085 local terms energy: -76.623669 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -11.462 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: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -159.519630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.519630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.519630 (E_RNA) where: Base-Base interactions energy: -101.276 where: short stacking energy: -54.857 Base-Backbone interact. energy: 2.069 local terms energy: -60.311975 where: bonds (distance) C4'-P energy: -10.938 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -12.050 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: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -159.387015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.387015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.387015 (E_RNA) where: Base-Base interactions energy: -105.305 where: short stacking energy: -41.047 Base-Backbone interact. energy: -0.077 local terms energy: -54.004953 where: bonds (distance) C4'-P energy: -8.741 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -9.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -201.709817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.709817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.709817 (E_RNA) where: Base-Base interactions energy: -132.572 where: short stacking energy: -56.636 Base-Backbone interact. energy: -0.074 local terms energy: -69.063684 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -16.210 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: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -96.518760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.518760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.518760 (E_RNA) where: Base-Base interactions energy: -32.191 where: short stacking energy: -26.148 Base-Backbone interact. energy: -0.120 local terms energy: -64.207996 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -84.496004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.496004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.496004 (E_RNA) where: Base-Base interactions energy: -44.581 where: short stacking energy: -39.013 Base-Backbone interact. energy: -0.093 local terms energy: -39.821509 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -6.759 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -3.883 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -129.552998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.552998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.552998 (E_RNA) where: Base-Base interactions energy: -71.851 where: short stacking energy: -37.462 Base-Backbone interact. energy: -0.286 local terms energy: -57.416008 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -11.428 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -246.132131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.132131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.132131 (E_RNA) where: Base-Base interactions energy: -161.222 where: short stacking energy: -77.179 Base-Backbone interact. energy: -2.164 local terms energy: -82.746484 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -230.610026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.610026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.610026 (E_RNA) where: Base-Base interactions energy: -146.830 where: short stacking energy: -67.695 Base-Backbone interact. energy: -0.164 local terms energy: -83.616524 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -12.947 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: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -227.564666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.564666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.564666 (E_RNA) where: Base-Base interactions energy: -150.911 where: short stacking energy: -64.170 Base-Backbone interact. energy: -0.120 local terms energy: -76.532876 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -17.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -224.031938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.031938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.031938 (E_RNA) where: Base-Base interactions energy: -151.100 where: short stacking energy: -72.177 Base-Backbone interact. energy: 0.156 local terms energy: -73.088241 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -17.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -178.577797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.577797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.577797 (E_RNA) where: Base-Base interactions energy: -112.276 where: short stacking energy: -47.954 Base-Backbone interact. energy: 0.075 local terms energy: -66.376292 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -9.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -145.694939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.694939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.694939 (E_RNA) where: Base-Base interactions energy: -90.687 where: short stacking energy: -50.959 Base-Backbone interact. energy: -0.164 local terms energy: -54.844680 where: bonds (distance) C4'-P energy: -9.555 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -10.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -219.033865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.033865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.033865 (E_RNA) where: Base-Base interactions energy: -138.841 where: short stacking energy: -65.657 Base-Backbone interact. energy: -0.018 local terms energy: -80.174601 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -93.406734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.406734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.406734 (E_RNA) where: Base-Base interactions energy: -41.610 where: short stacking energy: -30.628 Base-Backbone interact. energy: -0.368 local terms energy: -51.429287 where: bonds (distance) C4'-P energy: -10.781 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -3.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -75.199590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.199590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.199590 (E_RNA) where: Base-Base interactions energy: -26.734 where: short stacking energy: -26.518 Base-Backbone interact. energy: 0.634 local terms energy: -49.100355 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -1.187 tors. eta vs tors. theta energy: -1.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -82.674188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.674188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.674188 (E_RNA) where: Base-Base interactions energy: -49.840 where: short stacking energy: -26.884 Base-Backbone interact. energy: -0.365 local terms energy: -32.468970 where: bonds (distance) C4'-P energy: -3.582 bonds (distance) P-C4' energy: -7.260 flat angles C4'-P-C4' energy: -9.302 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -3.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -245.429305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.429305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.429305 (E_RNA) where: Base-Base interactions energy: -163.585 where: short stacking energy: -66.986 Base-Backbone interact. energy: -0.020 local terms energy: -81.824641 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -18.273 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: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -229.398638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.398638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.398638 (E_RNA) where: Base-Base interactions energy: -153.373 where: short stacking energy: -73.678 Base-Backbone interact. energy: -0.580 local terms energy: -75.445133 where: bonds (distance) C4'-P energy: -11.107 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -226.435757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.435757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.435757 (E_RNA) where: Base-Base interactions energy: -147.864 where: short stacking energy: -72.037 Base-Backbone interact. energy: -0.279 local terms energy: -78.292072 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -219.630043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.630043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.630043 (E_RNA) where: Base-Base interactions energy: -145.799 where: short stacking energy: -69.041 Base-Backbone interact. energy: -0.076 local terms energy: -73.755684 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -11.704 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: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -194.547979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.547979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.547979 (E_RNA) where: Base-Base interactions energy: -122.561 where: short stacking energy: -56.125 Base-Backbone interact. energy: -0.024 local terms energy: -71.963592 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -208.948076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.948076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.948076 (E_RNA) where: Base-Base interactions energy: -140.538 where: short stacking energy: -62.208 Base-Backbone interact. energy: -0.097 local terms energy: -68.313680 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -19.301 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: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -163.793405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.793405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.793405 (E_RNA) where: Base-Base interactions energy: -105.216 where: short stacking energy: -48.782 Base-Backbone interact. energy: -0.205 local terms energy: -58.372207 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -96.682977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.682977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.682977 (E_RNA) where: Base-Base interactions energy: -41.103 where: short stacking energy: -41.103 Base-Backbone interact. energy: -0.268 local terms energy: -55.312062 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -7.723 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -84.511839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.511839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.511839 (E_RNA) where: Base-Base interactions energy: -31.368 where: short stacking energy: -30.141 Base-Backbone interact. energy: -0.162 local terms energy: -52.981596 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -8.541 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -2.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -73.003711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.003711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.003711 (E_RNA) where: Base-Base interactions energy: -26.473 where: short stacking energy: -23.744 Base-Backbone interact. energy: 0.788 local terms energy: -47.318692 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -0.217 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: 152 Temperature: 0.900000 Total energy: -247.971775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.971775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.971775 (E_RNA) where: Base-Base interactions energy: -165.885 where: short stacking energy: -76.423 Base-Backbone interact. energy: -0.299 local terms energy: -81.787452 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -237.369356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.369356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.369356 (E_RNA) where: Base-Base interactions energy: -160.164 where: short stacking energy: -68.212 Base-Backbone interact. energy: 2.051 local terms energy: -79.255901 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -220.830697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.830697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.830697 (E_RNA) where: Base-Base interactions energy: -142.957 where: short stacking energy: -59.593 Base-Backbone interact. energy: 1.098 local terms energy: -78.971418 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -211.559854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.559854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.559854 (E_RNA) where: Base-Base interactions energy: -139.154 where: short stacking energy: -61.412 Base-Backbone interact. energy: -0.043 local terms energy: -72.363064 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -206.251846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.251846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.251846 (E_RNA) where: Base-Base interactions energy: -140.114 where: short stacking energy: -69.975 Base-Backbone interact. energy: -0.008 local terms energy: -66.130190 where: bonds (distance) C4'-P energy: -10.825 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -12.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -156.105804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.105804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.105804 (E_RNA) where: Base-Base interactions energy: -89.345 where: short stacking energy: -46.136 Base-Backbone interact. energy: -0.174 local terms energy: -66.586460 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -11.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -167.904657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.904657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.904657 (E_RNA) where: Base-Base interactions energy: -108.346 where: short stacking energy: -53.833 Base-Backbone interact. energy: 2.155 local terms energy: -61.713623 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -4.622 tors. eta vs tors. theta energy: -12.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -92.055448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.055448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.055448 (E_RNA) where: Base-Base interactions energy: -41.279 where: short stacking energy: -32.258 Base-Backbone interact. energy: 1.491 local terms energy: -52.266657 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -5.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -86.796477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.796477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.796477 (E_RNA) where: Base-Base interactions energy: -31.772 where: short stacking energy: -31.772 Base-Backbone interact. energy: 0.723 local terms energy: -55.747691 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: 0.584 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: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -78.938355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.938355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.938355 (E_RNA) where: Base-Base interactions energy: -26.491 where: short stacking energy: -25.798 Base-Backbone interact. energy: 0.242 local terms energy: -52.688672 where: bonds (distance) C4'-P energy: -10.826 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -1.878 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: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -244.299347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.299347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.299347 (E_RNA) where: Base-Base interactions energy: -161.878 where: short stacking energy: -76.748 Base-Backbone interact. energy: -0.221 local terms energy: -82.199667 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -234.879814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.879814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.879814 (E_RNA) where: Base-Base interactions energy: -156.795 where: short stacking energy: -64.247 Base-Backbone interact. energy: -1.204 local terms energy: -76.880875 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -19.167 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: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -225.500721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.500721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.500721 (E_RNA) where: Base-Base interactions energy: -148.265 where: short stacking energy: -72.896 Base-Backbone interact. energy: -0.843 local terms energy: -76.392473 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -18.981 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: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -218.668877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.668877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.668877 (E_RNA) where: Base-Base interactions energy: -135.071 where: short stacking energy: -70.145 Base-Backbone interact. energy: -0.551 local terms energy: -83.046840 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -14.980 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: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -208.238984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.238984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.238984 (E_RNA) where: Base-Base interactions energy: -146.109 where: short stacking energy: -68.504 Base-Backbone interact. energy: -0.001 local terms energy: -62.129344 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -11.941 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -184.084038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.084038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.084038 (E_RNA) where: Base-Base interactions energy: -123.242 where: short stacking energy: -53.582 Base-Backbone interact. energy: -0.918 local terms energy: -59.923387 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -3.865 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -171.835197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.835197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.835197 (E_RNA) where: Base-Base interactions energy: -108.489 where: short stacking energy: -48.735 Base-Backbone interact. energy: -0.215 local terms energy: -63.131374 where: bonds (distance) C4'-P energy: -9.073 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -11.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -94.148247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.148247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.148247 (E_RNA) where: Base-Base interactions energy: -38.524 where: short stacking energy: -38.524 Base-Backbone interact. energy: 0.096 local terms energy: -55.720620 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -9.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -86.498102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.498102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.498102 (E_RNA) where: Base-Base interactions energy: -37.698 where: short stacking energy: -23.576 Base-Backbone interact. energy: -0.236 local terms energy: -48.563723 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -6.865 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -4.802 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: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -82.696982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.696982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.696982 (E_RNA) where: Base-Base interactions energy: -32.269 where: short stacking energy: -32.269 Base-Backbone interact. energy: 0.337 local terms energy: -50.764385 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -9.164 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -242.529116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.529116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.529116 (E_RNA) where: Base-Base interactions energy: -160.317 where: short stacking energy: -69.569 Base-Backbone interact. energy: -0.460 local terms energy: -81.752352 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -23.264 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: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -237.355933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.355933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.355933 (E_RNA) where: Base-Base interactions energy: -157.872 where: short stacking energy: -66.907 Base-Backbone interact. energy: -0.235 local terms energy: -79.249550 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -229.490926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.490926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.490926 (E_RNA) where: Base-Base interactions energy: -150.662 where: short stacking energy: -70.335 Base-Backbone interact. energy: -0.032 local terms energy: -78.796700 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -212.543092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.543092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.543092 (E_RNA) where: Base-Base interactions energy: -137.050 where: short stacking energy: -66.246 Base-Backbone interact. energy: -0.003 local terms energy: -75.490387 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -18.875 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: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -174.814216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.814216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.814216 (E_RNA) where: Base-Base interactions energy: -108.310 where: short stacking energy: -57.081 Base-Backbone interact. energy: -0.265 local terms energy: -66.238664 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -203.811290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.811290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.811290 (E_RNA) where: Base-Base interactions energy: -129.877 where: short stacking energy: -58.983 Base-Backbone interact. energy: -0.003 local terms energy: -73.931850 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -8.287 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: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -157.092498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.092498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.092498 (E_RNA) where: Base-Base interactions energy: -91.957 where: short stacking energy: -52.316 Base-Backbone interact. energy: -0.670 local terms energy: -64.465545 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -5.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -89.882456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.882456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.882456 (E_RNA) where: Base-Base interactions energy: -37.132 where: short stacking energy: -36.834 Base-Backbone interact. energy: -0.262 local terms energy: -52.487963 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -5.205 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -9.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -79.498004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.498004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.498004 (E_RNA) where: Base-Base interactions energy: -21.827 where: short stacking energy: -19.480 Base-Backbone interact. energy: -1.614 local terms energy: -56.056248 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -69.061498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.061498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.061498 (E_RNA) where: Base-Base interactions energy: -26.712 where: short stacking energy: -24.842 Base-Backbone interact. energy: -0.194 local terms energy: -42.156078 where: bonds (distance) C4'-P energy: -6.588 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -9.953 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: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -246.508661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.508661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.508661 (E_RNA) where: Base-Base interactions energy: -167.735 where: short stacking energy: -71.576 Base-Backbone interact. energy: -1.168 local terms energy: -77.604750 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -8.963 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: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -223.145093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.145093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.145093 (E_RNA) where: Base-Base interactions energy: -139.443 where: short stacking energy: -65.035 Base-Backbone interact. energy: -0.065 local terms energy: -83.637294 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -20.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -225.227443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.227443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.227443 (E_RNA) where: Base-Base interactions energy: -148.638 where: short stacking energy: -62.539 Base-Backbone interact. energy: -1.203 local terms energy: -75.386222 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -219.339155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.339155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.339155 (E_RNA) where: Base-Base interactions energy: -142.155 where: short stacking energy: -68.124 Base-Backbone interact. energy: -0.020 local terms energy: -77.163810 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -12.236 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -19.070 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: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -188.251523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.251523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.251523 (E_RNA) where: Base-Base interactions energy: -113.345 where: short stacking energy: -61.713 Base-Backbone interact. energy: -0.994 local terms energy: -73.912507 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -215.243348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.243348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.243348 (E_RNA) where: Base-Base interactions energy: -137.370 where: short stacking energy: -61.956 Base-Backbone interact. energy: -0.021 local terms energy: -77.852269 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -171.652538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.652538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.652538 (E_RNA) where: Base-Base interactions energy: -109.545 where: short stacking energy: -52.464 Base-Backbone interact. energy: -0.263 local terms energy: -61.844962 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -7.662 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: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -78.084105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.084105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.084105 (E_RNA) where: Base-Base interactions energy: -26.474 where: short stacking energy: -25.316 Base-Backbone interact. energy: -0.191 local terms energy: -51.419164 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: 0.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -88.019030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.019030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.019030 (E_RNA) where: Base-Base interactions energy: -37.330 where: short stacking energy: -36.150 Base-Backbone interact. energy: -0.223 local terms energy: -50.466581 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -10.414 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -88.351883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.351883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.351883 (E_RNA) where: Base-Base interactions energy: -37.600 where: short stacking energy: -37.472 Base-Backbone interact. energy: -0.044 local terms energy: -50.708077 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -11.237 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -234.462369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.462369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.462369 (E_RNA) where: Base-Base interactions energy: -152.498 where: short stacking energy: -72.881 Base-Backbone interact. energy: -0.588 local terms energy: -81.376137 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -12.205 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: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -237.604637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.604637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.604637 (E_RNA) where: Base-Base interactions energy: -156.194 where: short stacking energy: -77.140 Base-Backbone interact. energy: -0.005 local terms energy: -81.405667 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -218.152705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.152705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.152705 (E_RNA) where: Base-Base interactions energy: -141.660 where: short stacking energy: -58.377 Base-Backbone interact. energy: -0.023 local terms energy: -76.469461 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -11.210 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: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -231.307773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.307773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.307773 (E_RNA) where: Base-Base interactions energy: -156.400 where: short stacking energy: -71.651 Base-Backbone interact. energy: -0.005 local terms energy: -74.902581 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -10.764 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: 156 Temperature: 1.100000 Total energy: -215.031077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.031077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.031077 (E_RNA) where: Base-Base interactions energy: -137.836 where: short stacking energy: -59.568 Base-Backbone interact. energy: -0.725 local terms energy: -76.469780 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -167.435117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.435117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.435117 (E_RNA) where: Base-Base interactions energy: -106.244 where: short stacking energy: -52.684 Base-Backbone interact. energy: -0.689 local terms energy: -60.501816 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: -12.268 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: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -178.246038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.246038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.246038 (E_RNA) where: Base-Base interactions energy: -120.141 where: short stacking energy: -56.306 Base-Backbone interact. energy: -0.056 local terms energy: -58.048886 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -12.212 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -5.931 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: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -86.547856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.547856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.547856 (E_RNA) where: Base-Base interactions energy: -34.762 where: short stacking energy: -29.373 Base-Backbone interact. energy: -0.152 local terms energy: -51.633937 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -8.517 flat angles C4'-P-C4' energy: -12.605 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -5.313 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: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -115.173687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.173687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.173687 (E_RNA) where: Base-Base interactions energy: -61.689 where: short stacking energy: -43.956 Base-Backbone interact. energy: 1.346 local terms energy: -54.830632 where: bonds (distance) C4'-P energy: -8.408 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -85.191791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.191791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.191791 (E_RNA) where: Base-Base interactions energy: -33.118 where: short stacking energy: -31.002 Base-Backbone interact. energy: 0.171 local terms energy: -52.244477 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -3.371 tors. eta vs tors. theta energy: 0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -236.912357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.912357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.912357 (E_RNA) where: Base-Base interactions energy: -152.857 where: short stacking energy: -72.446 Base-Backbone interact. energy: -0.414 local terms energy: -83.641010 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -230.050007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.050007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.050007 (E_RNA) where: Base-Base interactions energy: -148.504 where: short stacking energy: -72.883 Base-Backbone interact. energy: -0.176 local terms energy: -81.369730 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -226.016069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.016069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.016069 (E_RNA) where: Base-Base interactions energy: -155.275 where: short stacking energy: -53.753 Base-Backbone interact. energy: -0.311 local terms energy: -70.430731 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -13.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -220.457430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.457430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.457430 (E_RNA) where: Base-Base interactions energy: -143.165 where: short stacking energy: -62.730 Base-Backbone interact. energy: -0.590 local terms energy: -76.701975 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -20.200 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: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -220.102837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.102837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.102837 (E_RNA) where: Base-Base interactions energy: -147.757 where: short stacking energy: -64.736 Base-Backbone interact. energy: -0.097 local terms energy: -72.248063 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -183.142143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.142143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.142143 (E_RNA) where: Base-Base interactions energy: -110.642 where: short stacking energy: -49.596 Base-Backbone interact. energy: -0.246 local terms energy: -72.254798 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -190.161622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.161622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.161622 (E_RNA) where: Base-Base interactions energy: -125.336 where: short stacking energy: -57.954 Base-Backbone interact. energy: -0.016 local terms energy: -64.810152 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -11.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -124.128616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.128616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.128616 (E_RNA) where: Base-Base interactions energy: -68.584 where: short stacking energy: -47.053 Base-Backbone interact. energy: -0.066 local terms energy: -55.478110 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -8.866 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: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -87.979169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.979169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.979169 (E_RNA) where: Base-Base interactions energy: -29.227 where: short stacking energy: -29.227 Base-Backbone interact. energy: -0.221 local terms energy: -58.530601 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -80.021404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.021404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.021404 (E_RNA) where: Base-Base interactions energy: -22.246 where: short stacking energy: -22.246 Base-Backbone interact. energy: -0.044 local terms energy: -57.731287 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -9.838 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -231.314990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.314990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.314990 (E_RNA) where: Base-Base interactions energy: -152.347 where: short stacking energy: -72.208 Base-Backbone interact. energy: -0.475 local terms energy: -78.492518 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -230.758935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.758935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.758935 (E_RNA) where: Base-Base interactions energy: -148.876 where: short stacking energy: -72.743 Base-Backbone interact. energy: -0.103 local terms energy: -81.780195 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -8.621 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: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -222.761321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.761321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.761321 (E_RNA) where: Base-Base interactions energy: -143.034 where: short stacking energy: -73.296 Base-Backbone interact. energy: -0.620 local terms energy: -79.107321 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -215.311337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.311337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.311337 (E_RNA) where: Base-Base interactions energy: -141.172 where: short stacking energy: -67.992 Base-Backbone interact. energy: -0.001 local terms energy: -74.138080 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -202.195259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.195259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.195259 (E_RNA) where: Base-Base interactions energy: -133.939 where: short stacking energy: -58.289 Base-Backbone interact. energy: -0.038 local terms energy: -68.217815 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -3.679 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -169.112057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.112057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.112057 (E_RNA) where: Base-Base interactions energy: -105.463 where: short stacking energy: -44.845 Base-Backbone interact. energy: -0.182 local terms energy: -63.466913 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -7.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -97.228045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.228045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.228045 (E_RNA) where: Base-Base interactions energy: -47.805 where: short stacking energy: -30.221 Base-Backbone interact. energy: -0.158 local terms energy: -49.265501 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -12.461 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -165.840747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.840747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.840747 (E_RNA) where: Base-Base interactions energy: -107.098 where: short stacking energy: -51.228 Base-Backbone interact. energy: -0.026 local terms energy: -58.717190 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -11.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -87.757050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.757050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.757050 (E_RNA) where: Base-Base interactions energy: -35.396 where: short stacking energy: -34.345 Base-Backbone interact. energy: -0.366 local terms energy: -51.994918 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -82.717751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.717751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.717751 (E_RNA) where: Base-Base interactions energy: -25.843 where: short stacking energy: -25.843 Base-Backbone interact. energy: -0.031 local terms energy: -56.844449 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -4.512 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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -234.467213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.467213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.467213 (E_RNA) where: Base-Base interactions energy: -150.325 where: short stacking energy: -67.341 Base-Backbone interact. energy: -0.767 local terms energy: -83.375148 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -25.243 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: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -223.818313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.818313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.818313 (E_RNA) where: Base-Base interactions energy: -147.015 where: short stacking energy: -68.394 Base-Backbone interact. energy: -0.019 local terms energy: -76.784280 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -226.091616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.091616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.091616 (E_RNA) where: Base-Base interactions energy: -150.154 where: short stacking energy: -60.786 Base-Backbone interact. energy: -0.015 local terms energy: -75.921701 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -203.229062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.229062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.229062 (E_RNA) where: Base-Base interactions energy: -126.542 where: short stacking energy: -62.058 Base-Backbone interact. energy: -0.086 local terms energy: -76.601735 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -213.331583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.331583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.331583 (E_RNA) where: Base-Base interactions energy: -134.720 where: short stacking energy: -65.818 Base-Backbone interact. energy: -0.042 local terms energy: -78.569195 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -21.112 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: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -199.207909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.207909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.207909 (E_RNA) where: Base-Base interactions energy: -123.807 where: short stacking energy: -59.334 Base-Backbone interact. energy: -0.671 local terms energy: -74.729823 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -15.236 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: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -110.100687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.100687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.100687 (E_RNA) where: Base-Base interactions energy: -48.817 where: short stacking energy: -36.327 Base-Backbone interact. energy: -0.092 local terms energy: -61.191869 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -6.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -164.850312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.850312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.850312 (E_RNA) where: Base-Base interactions energy: -97.763 where: short stacking energy: -46.317 Base-Backbone interact. energy: -0.641 local terms energy: -66.445736 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -12.139 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: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -94.580123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.580123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.580123 (E_RNA) where: Base-Base interactions energy: -48.047 where: short stacking energy: -33.742 Base-Backbone interact. energy: -0.049 local terms energy: -46.483760 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -11.025 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -80.466256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.466256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.466256 (E_RNA) where: Base-Base interactions energy: -31.743 where: short stacking energy: -23.127 Base-Backbone interact. energy: -0.194 local terms energy: -48.529025 where: bonds (distance) C4'-P energy: -9.278 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -2.695 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: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -234.196381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.196381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.196381 (E_RNA) where: Base-Base interactions energy: -152.126 where: short stacking energy: -67.155 Base-Backbone interact. energy: -0.015 local terms energy: -82.055454 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -230.973312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.973312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.973312 (E_RNA) where: Base-Base interactions energy: -151.911 where: short stacking energy: -70.547 Base-Backbone interact. energy: -0.108 local terms energy: -78.954776 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -215.710958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.710958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.710958 (E_RNA) where: Base-Base interactions energy: -139.641 where: short stacking energy: -72.098 Base-Backbone interact. energy: 0.900 local terms energy: -76.969232 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -11.879 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: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -224.581070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.581070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.581070 (E_RNA) where: Base-Base interactions energy: -148.636 where: short stacking energy: -72.159 Base-Backbone interact. energy: -0.052 local terms energy: -75.893347 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -20.931 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: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -189.989071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.989071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.989071 (E_RNA) where: Base-Base interactions energy: -125.641 where: short stacking energy: -55.184 Base-Backbone interact. energy: -1.212 local terms energy: -63.136247 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -11.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -205.389048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.389048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.389048 (E_RNA) where: Base-Base interactions energy: -131.171 where: short stacking energy: -60.909 Base-Backbone interact. energy: -0.131 local terms energy: -74.087434 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -146.075055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.075055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.075055 (E_RNA) where: Base-Base interactions energy: -88.338 where: short stacking energy: -42.249 Base-Backbone interact. energy: -0.025 local terms energy: -57.712214 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -130.187610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.187610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.187610 (E_RNA) where: Base-Base interactions energy: -80.285 where: short stacking energy: -33.981 Base-Backbone interact. energy: -0.440 local terms energy: -49.462594 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -5.328 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -80.914741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.914741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.914741 (E_RNA) where: Base-Base interactions energy: -26.393 where: short stacking energy: -25.954 Base-Backbone interact. energy: -0.689 local terms energy: -53.832580 where: bonds (distance) C4'-P energy: -10.381 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: 0.125 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: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -90.225468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.225468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.225468 (E_RNA) where: Base-Base interactions energy: -33.116 where: short stacking energy: -26.133 Base-Backbone interact. energy: -0.577 local terms energy: -56.533215 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -10.951 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -229.950712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.950712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.950712 (E_RNA) where: Base-Base interactions energy: -147.703 where: short stacking energy: -64.118 Base-Backbone interact. energy: -0.195 local terms energy: -82.052327 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -19.426 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: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -218.222243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.222243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.222243 (E_RNA) where: Base-Base interactions energy: -138.284 where: short stacking energy: -69.334 Base-Backbone interact. energy: 0.107 local terms energy: -80.045044 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -20.027 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: 161 Temperature: 1.000000 Total energy: -225.862487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.862487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.862487 (E_RNA) where: Base-Base interactions energy: -150.875 where: short stacking energy: -65.460 Base-Backbone interact. energy: -1.073 local terms energy: -73.915218 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -216.329363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.329363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.329363 (E_RNA) where: Base-Base interactions energy: -141.400 where: short stacking energy: -65.248 Base-Backbone interact. energy: -1.173 local terms energy: -73.755686 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -224.916785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.916785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.916785 (E_RNA) where: Base-Base interactions energy: -153.459 where: short stacking energy: -76.119 Base-Backbone interact. energy: -0.160 local terms energy: -71.298570 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -20.638 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: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -190.653082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.653082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.653082 (E_RNA) where: Base-Base interactions energy: -122.208 where: short stacking energy: -65.003 Base-Backbone interact. energy: -0.001 local terms energy: -68.443714 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -14.016 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: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -154.189534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.189534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.189534 (E_RNA) where: Base-Base interactions energy: -93.312 where: short stacking energy: -52.711 Base-Backbone interact. energy: -0.494 local terms energy: -60.383761 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -14.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -152.436147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.436147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.436147 (E_RNA) where: Base-Base interactions energy: -100.448 where: short stacking energy: -52.379 Base-Backbone interact. energy: -0.186 local terms energy: -51.801614 where: bonds (distance) C4'-P energy: -10.696 bonds (distance) P-C4' energy: -9.634 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -8.204 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: 161 Temperature: 1.300000 Total energy: -82.257438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.257438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.257438 (E_RNA) where: Base-Base interactions energy: -27.020 where: short stacking energy: -23.803 Base-Backbone interact. energy: -0.126 local terms energy: -55.111889 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: 0.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -81.416310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.416310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.416310 (E_RNA) where: Base-Base interactions energy: -26.313 where: short stacking energy: -26.313 Base-Backbone interact. energy: -0.114 local terms energy: -54.988813 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -3.302 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: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -233.619808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.619808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.619808 (E_RNA) where: Base-Base interactions energy: -154.923 where: short stacking energy: -73.644 Base-Backbone interact. energy: -0.534 local terms energy: -78.163234 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -20.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -239.718284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.718284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.718284 (E_RNA) where: Base-Base interactions energy: -161.680 where: short stacking energy: -76.252 Base-Backbone interact. energy: -0.433 local terms energy: -77.604921 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -23.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -228.622227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.622227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.622227 (E_RNA) where: Base-Base interactions energy: -149.916 where: short stacking energy: -60.397 Base-Backbone interact. energy: -0.012 local terms energy: -78.693778 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -19.534 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: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -195.940703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.940703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.940703 (E_RNA) where: Base-Base interactions energy: -125.761 where: short stacking energy: -66.566 Base-Backbone interact. energy: -0.105 local terms energy: -70.075023 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -11.827 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -4.828 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: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -217.870113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.870113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.870113 (E_RNA) where: Base-Base interactions energy: -145.910 where: short stacking energy: -66.194 Base-Backbone interact. energy: -0.013 local terms energy: -71.947703 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -211.092642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.092642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.092642 (E_RNA) where: Base-Base interactions energy: -143.274 where: short stacking energy: -71.205 Base-Backbone interact. energy: -0.690 local terms energy: -67.129359 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -4.086 tors. eta vs tors. theta energy: -19.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -172.759609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.759609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.759609 (E_RNA) where: Base-Base interactions energy: -112.043 where: short stacking energy: -46.623 Base-Backbone interact. energy: -0.053 local terms energy: -60.663642 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -9.407 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: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -143.412444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.412444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.412444 (E_RNA) where: Base-Base interactions energy: -90.936 where: short stacking energy: -42.642 Base-Backbone interact. energy: -0.354 local terms energy: -52.123261 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -8.358 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -2.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -83.990257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.990257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.990257 (E_RNA) where: Base-Base interactions energy: -30.252 where: short stacking energy: -30.075 Base-Backbone interact. energy: 0.361 local terms energy: -54.099532 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -0.166 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: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -80.163904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.163904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.163904 (E_RNA) where: Base-Base interactions energy: -23.413 where: short stacking energy: -23.713 Base-Backbone interact. energy: -0.196 local terms energy: -56.554502 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -4.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -230.254191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.254191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.254191 (E_RNA) where: Base-Base interactions energy: -147.882 where: short stacking energy: -68.101 Base-Backbone interact. energy: -0.002 local terms energy: -82.369848 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -10.066 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: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -241.312475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.312475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.312475 (E_RNA) where: Base-Base interactions energy: -158.489 where: short stacking energy: -73.674 Base-Backbone interact. energy: -0.089 local terms energy: -82.734143 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -22.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -226.362300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.362300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.362300 (E_RNA) where: Base-Base interactions energy: -150.164 where: short stacking energy: -71.389 Base-Backbone interact. energy: 0.117 local terms energy: -76.314626 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -20.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -225.041835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.041835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.041835 (E_RNA) where: Base-Base interactions energy: -146.398 where: short stacking energy: -69.178 Base-Backbone interact. energy: -0.786 local terms energy: -77.857444 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -22.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -195.220157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.220157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.220157 (E_RNA) where: Base-Base interactions energy: -122.926 where: short stacking energy: -56.080 Base-Backbone interact. energy: 0.455 local terms energy: -72.749180 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -5.287 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: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -191.562406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.562406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.562406 (E_RNA) where: Base-Base interactions energy: -120.988 where: short stacking energy: -60.980 Base-Backbone interact. energy: -0.788 local terms energy: -69.786459 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -183.565487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.565487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.565487 (E_RNA) where: Base-Base interactions energy: -116.012 where: short stacking energy: -53.807 Base-Backbone interact. energy: -0.014 local terms energy: -67.539436 where: bonds (distance) C4'-P energy: -10.342 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -14.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -145.103267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.103267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.103267 (E_RNA) where: Base-Base interactions energy: -93.755 where: short stacking energy: -50.987 Base-Backbone interact. energy: -0.049 local terms energy: -51.299114 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -9.004 flat angles C4'-P-C4' energy: -8.266 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -80.127020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.127020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.127020 (E_RNA) where: Base-Base interactions energy: -28.828 where: short stacking energy: -27.971 Base-Backbone interact. energy: -0.006 local terms energy: -51.292574 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -0.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -75.709485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.709485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.709485 (E_RNA) where: Base-Base interactions energy: -35.919 where: short stacking energy: -29.939 Base-Backbone interact. energy: -0.904 local terms energy: -38.887122 where: bonds (distance) C4'-P energy: -4.376 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -5.393 tors. eta vs tors. theta energy: -1.784 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: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -238.844899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.844899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.844899 (E_RNA) where: Base-Base interactions energy: -156.472 where: short stacking energy: -74.365 Base-Backbone interact. energy: -0.018 local terms energy: -82.355181 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -21.688 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: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -244.840102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.840102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.840102 (E_RNA) where: Base-Base interactions energy: -164.623 where: short stacking energy: -72.880 Base-Backbone interact. energy: -0.040 local terms energy: -80.177391 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -12.770 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -23.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -224.821218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.821218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.821218 (E_RNA) where: Base-Base interactions energy: -150.133 where: short stacking energy: -67.729 Base-Backbone interact. energy: -0.070 local terms energy: -74.617785 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -7.499 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: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -212.783708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.783708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.783708 (E_RNA) where: Base-Base interactions energy: -145.340 where: short stacking energy: -61.143 Base-Backbone interact. energy: 2.337 local terms energy: -69.781110 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -183.732302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.732302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.732302 (E_RNA) where: Base-Base interactions energy: -119.692 where: short stacking energy: -60.639 Base-Backbone interact. energy: -0.601 local terms energy: -63.439232 where: bonds (distance) C4'-P energy: -8.558 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -13.451 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: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -186.505990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.505990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.505990 (E_RNA) where: Base-Base interactions energy: -112.137 where: short stacking energy: -59.502 Base-Backbone interact. energy: -0.293 local terms energy: -74.075934 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -16.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -174.979868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.979868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.979868 (E_RNA) where: Base-Base interactions energy: -101.519 where: short stacking energy: -52.342 Base-Backbone interact. energy: -0.025 local terms energy: -73.436614 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -14.315 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: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -138.937874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.937874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.937874 (E_RNA) where: Base-Base interactions energy: -82.630 where: short stacking energy: -40.289 Base-Backbone interact. energy: -0.629 local terms energy: -55.678452 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -3.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -94.438561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.438561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.438561 (E_RNA) where: Base-Base interactions energy: -39.491 where: short stacking energy: -38.877 Base-Backbone interact. energy: 0.953 local terms energy: -55.900397 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -4.125 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: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -84.910388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.910388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.910388 (E_RNA) where: Base-Base interactions energy: -41.757 where: short stacking energy: -28.969 Base-Backbone interact. energy: -0.093 local terms energy: -43.060458 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -9.889 flat angles C4'-P-C4' energy: -11.521 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -1.911 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: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -238.852785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.852785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.852785 (E_RNA) where: Base-Base interactions energy: -159.133 where: short stacking energy: -73.349 Base-Backbone interact. energy: -0.002 local terms energy: -79.718297 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -231.875278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.875278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.875278 (E_RNA) where: Base-Base interactions energy: -149.754 where: short stacking energy: -74.578 Base-Backbone interact. energy: -0.000 local terms energy: -82.121367 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -238.969130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.969130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.969130 (E_RNA) where: Base-Base interactions energy: -156.504 where: short stacking energy: -69.850 Base-Backbone interact. energy: -0.001 local terms energy: -82.464784 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -21.417 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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -186.343829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.343829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.343829 (E_RNA) where: Base-Base interactions energy: -116.221 where: short stacking energy: -57.085 Base-Backbone interact. energy: -0.112 local terms energy: -70.011288 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -11.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -184.321512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.321512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.321512 (E_RNA) where: Base-Base interactions energy: -114.674 where: short stacking energy: -63.406 Base-Backbone interact. energy: -0.032 local terms energy: -69.615203 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -14.074 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: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -199.480976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.480976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.480976 (E_RNA) where: Base-Base interactions energy: -126.454 where: short stacking energy: -58.302 Base-Backbone interact. energy: -0.042 local terms energy: -72.984527 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -157.121598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.121598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.121598 (E_RNA) where: Base-Base interactions energy: -101.019 where: short stacking energy: -50.753 Base-Backbone interact. energy: 1.528 local terms energy: -57.630607 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -10.219 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -11.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -90.592185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.592185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.592185 (E_RNA) where: Base-Base interactions energy: -46.739 where: short stacking energy: -41.145 Base-Backbone interact. energy: 0.071 local terms energy: -43.924195 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -10.595 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -1.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -126.907886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.907886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.907886 (E_RNA) where: Base-Base interactions energy: -70.951 where: short stacking energy: -39.362 Base-Backbone interact. energy: -0.692 local terms energy: -55.264934 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -1.614 tors. eta vs tors. theta energy: -8.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -83.516354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.516354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.516354 (E_RNA) where: Base-Base interactions energy: -35.800 where: short stacking energy: -35.800 Base-Backbone interact. energy: -0.195 local terms energy: -47.521934 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -11.316 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -6.034 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: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -227.517783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.517783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.517783 (E_RNA) where: Base-Base interactions energy: -145.833 where: short stacking energy: -65.980 Base-Backbone interact. energy: -0.304 local terms energy: -81.380841 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -11.605 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: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -232.459720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.459720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.459720 (E_RNA) where: Base-Base interactions energy: -152.979 where: short stacking energy: -77.586 Base-Backbone interact. energy: -0.089 local terms energy: -79.392373 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -231.626626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.626626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.626626 (E_RNA) where: Base-Base interactions energy: -155.330 where: short stacking energy: -67.322 Base-Backbone interact. energy: -0.952 local terms energy: -75.345366 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -20.303 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: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -194.779158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.779158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.779158 (E_RNA) where: Base-Base interactions energy: -122.445 where: short stacking energy: -69.236 Base-Backbone interact. energy: -0.001 local terms energy: -72.333473 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -19.611 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: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -203.937899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.937899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.937899 (E_RNA) where: Base-Base interactions energy: -133.832 where: short stacking energy: -65.106 Base-Backbone interact. energy: -0.391 local terms energy: -69.714728 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -177.713630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.713630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.713630 (E_RNA) where: Base-Base interactions energy: -102.807 where: short stacking energy: -46.608 Base-Backbone interact. energy: -0.102 local terms energy: -74.804165 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -12.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -130.853296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.853296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.853296 (E_RNA) where: Base-Base interactions energy: -75.076 where: short stacking energy: -31.100 Base-Backbone interact. energy: -0.176 local terms energy: -55.601035 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -9.215 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -0.760 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: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -88.849928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.849928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.849928 (E_RNA) where: Base-Base interactions energy: -31.153 where: short stacking energy: -30.398 Base-Backbone interact. energy: 1.071 local terms energy: -58.767362 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -2.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -83.088190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.088190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.088190 (E_RNA) where: Base-Base interactions energy: -28.138 where: short stacking energy: -23.266 Base-Backbone interact. energy: -0.111 local terms energy: -54.839352 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -0.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -86.044589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.044589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.044589 (E_RNA) where: Base-Base interactions energy: -28.582 where: short stacking energy: -27.451 Base-Backbone interact. energy: -0.429 local terms energy: -57.034103 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -3.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -235.247241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.247241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.247241 (E_RNA) where: Base-Base interactions energy: -150.050 where: short stacking energy: -68.054 Base-Backbone interact. energy: -0.229 local terms energy: -84.967939 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -245.603399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.603399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.603399 (E_RNA) where: Base-Base interactions energy: -164.526 where: short stacking energy: -71.131 Base-Backbone interact. energy: -0.524 local terms energy: -80.553297 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -21.375 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: 167 Temperature: 1.000000 Total energy: -226.641341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.641341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.641341 (E_RNA) where: Base-Base interactions energy: -142.757 where: short stacking energy: -63.367 Base-Backbone interact. energy: -0.005 local terms energy: -83.878526 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -19.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -185.844181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.844181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.844181 (E_RNA) where: Base-Base interactions energy: -115.478 where: short stacking energy: -56.493 Base-Backbone interact. energy: -0.166 local terms energy: -70.199558 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -10.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -200.334038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.334038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.334038 (E_RNA) where: Base-Base interactions energy: -121.450 where: short stacking energy: -58.520 Base-Backbone interact. energy: -0.086 local terms energy: -78.797744 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -17.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -182.016834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.016834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.016834 (E_RNA) where: Base-Base interactions energy: -123.159 where: short stacking energy: -40.182 Base-Backbone interact. energy: -1.894 local terms energy: -56.963365 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -9.217 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -6.991 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: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -185.132050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.132050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.132050 (E_RNA) where: Base-Base interactions energy: -111.679 where: short stacking energy: -49.908 Base-Backbone interact. energy: -0.148 local terms energy: -73.305320 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -13.902 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: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -93.804682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.804682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.804682 (E_RNA) where: Base-Base interactions energy: -35.325 where: short stacking energy: -23.856 Base-Backbone interact. energy: 0.255 local terms energy: -58.734402 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -0.480 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: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -91.299236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.299236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.299236 (E_RNA) where: Base-Base interactions energy: -39.487 where: short stacking energy: -29.509 Base-Backbone interact. energy: -0.167 local terms energy: -51.645463 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -11.639 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -1.346 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: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -81.279065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.279065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.279065 (E_RNA) where: Base-Base interactions energy: -34.964 where: short stacking energy: -10.699 Base-Backbone interact. energy: -0.316 local terms energy: -45.998766 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -8.115 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: 1.628 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: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -248.825874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.825874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.825874 (E_RNA) where: Base-Base interactions energy: -170.148 where: short stacking energy: -71.282 Base-Backbone interact. energy: -0.115 local terms energy: -78.562817 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -19.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -235.886405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.886405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.886405 (E_RNA) where: Base-Base interactions energy: -152.379 where: short stacking energy: -75.670 Base-Backbone interact. energy: -0.106 local terms energy: -83.401280 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -23.130 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: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -228.405702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.405702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.405702 (E_RNA) where: Base-Base interactions energy: -146.928 where: short stacking energy: -60.937 Base-Backbone interact. energy: -0.056 local terms energy: -81.421492 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -200.005921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.005921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.005921 (E_RNA) where: Base-Base interactions energy: -132.639 where: short stacking energy: -53.026 Base-Backbone interact. energy: -0.038 local terms energy: -67.329451 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -16.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -197.428871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.428871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.428871 (E_RNA) where: Base-Base interactions energy: -129.778 where: short stacking energy: -67.048 Base-Backbone interact. energy: -0.098 local terms energy: -67.552983 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -18.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -199.372506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.372506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.372506 (E_RNA) where: Base-Base interactions energy: -132.953 where: short stacking energy: -69.045 Base-Backbone interact. energy: 0.271 local terms energy: -66.689987 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -10.749 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -9.460 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: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -161.347561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.347561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.347561 (E_RNA) where: Base-Base interactions energy: -99.495 where: short stacking energy: -47.756 Base-Backbone interact. energy: -0.110 local terms energy: -61.741876 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -12.777 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: 168 Temperature: 1.250000 Total energy: -85.593045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.593045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.593045 (E_RNA) where: Base-Base interactions energy: -36.032 where: short stacking energy: -35.389 Base-Backbone interact. energy: -0.150 local terms energy: -49.410641 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: 1.061 tors. eta vs tors. theta energy: -1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -87.905911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.905911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.905911 (E_RNA) where: Base-Base interactions energy: -31.797 where: short stacking energy: -26.624 Base-Backbone interact. energy: -0.278 local terms energy: -55.831386 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -10.567 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -113.713843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.713843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.713843 (E_RNA) where: Base-Base interactions energy: -54.976 where: short stacking energy: -31.717 Base-Backbone interact. energy: -0.234 local terms energy: -58.503563 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -4.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -238.032892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.032892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.032892 (E_RNA) where: Base-Base interactions energy: -156.580 where: short stacking energy: -73.620 Base-Backbone interact. energy: -0.136 local terms energy: -81.317102 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -231.994293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.994293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.994293 (E_RNA) where: Base-Base interactions energy: -147.153 where: short stacking energy: -66.833 Base-Backbone interact. energy: -0.160 local terms energy: -84.681243 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -22.389 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: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -231.297174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.297174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.297174 (E_RNA) where: Base-Base interactions energy: -150.864 where: short stacking energy: -70.616 Base-Backbone interact. energy: -0.406 local terms energy: -80.026219 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -205.487623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.487623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.487623 (E_RNA) where: Base-Base interactions energy: -132.259 where: short stacking energy: -54.551 Base-Backbone interact. energy: -1.674 local terms energy: -71.554621 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -14.206 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: 169 Temperature: 1.100000 Total energy: -186.901663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.901663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.901663 (E_RNA) where: Base-Base interactions energy: -111.842 where: short stacking energy: -56.745 Base-Backbone interact. energy: -0.043 local terms energy: -75.016666 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -187.758682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.758682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.758682 (E_RNA) where: Base-Base interactions energy: -114.694 where: short stacking energy: -64.186 Base-Backbone interact. energy: -0.109 local terms energy: -72.956116 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -188.146490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.146490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.146490 (E_RNA) where: Base-Base interactions energy: -121.340 where: short stacking energy: -52.996 Base-Backbone interact. energy: -0.217 local terms energy: -66.589469 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -11.608 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: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -91.026668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.026668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.026668 (E_RNA) where: Base-Base interactions energy: -40.446 where: short stacking energy: -40.446 Base-Backbone interact. energy: 5.067 local terms energy: -55.647845 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -7.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -93.675072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.675072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.675072 (E_RNA) where: Base-Base interactions energy: -42.368 where: short stacking energy: -35.230 Base-Backbone interact. energy: -1.120 local terms energy: -50.186960 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -6.636 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -2.162 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: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -105.662879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.662879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.662879 (E_RNA) where: Base-Base interactions energy: -58.996 where: short stacking energy: -32.530 Base-Backbone interact. energy: -0.183 local terms energy: -46.482970 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -10.556 flat angles P-C4'-P energy: -4.463 tors. eta vs tors. theta energy: -4.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -245.036484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.036484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.036484 (E_RNA) where: Base-Base interactions energy: -154.980 where: short stacking energy: -71.023 Base-Backbone interact. energy: -1.189 local terms energy: -88.867648 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -25.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -235.773339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.773339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.773339 (E_RNA) where: Base-Base interactions energy: -158.304 where: short stacking energy: -69.588 Base-Backbone interact. energy: -0.996 local terms energy: -76.472788 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -19.113 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: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -217.038330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.038330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.038330 (E_RNA) where: Base-Base interactions energy: -138.045 where: short stacking energy: -65.424 Base-Backbone interact. energy: -0.498 local terms energy: -78.495429 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -8.440 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: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -185.128856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.128856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.128856 (E_RNA) where: Base-Base interactions energy: -114.271 where: short stacking energy: -55.311 Base-Backbone interact. energy: -0.050 local terms energy: -70.808162 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -216.930324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.930324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.930324 (E_RNA) where: Base-Base interactions energy: -139.618 where: short stacking energy: -69.734 Base-Backbone interact. energy: -0.003 local terms energy: -77.309867 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -18.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -173.376421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.376421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.376421 (E_RNA) where: Base-Base interactions energy: -118.145 where: short stacking energy: -57.487 Base-Backbone interact. energy: -0.112 local terms energy: -55.120113 where: bonds (distance) C4'-P energy: -6.537 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -5.373 tors. eta vs tors. theta energy: -12.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -199.037913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.037913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.037913 (E_RNA) where: Base-Base interactions energy: -127.325 where: short stacking energy: -57.000 Base-Backbone interact. energy: -2.172 local terms energy: -69.540668 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -16.572 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: 170 Temperature: 1.250000 Total energy: -89.668022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.668022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.668022 (E_RNA) where: Base-Base interactions energy: -42.316 where: short stacking energy: -42.316 Base-Backbone interact. energy: -0.027 local terms energy: -47.325299 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -9.670 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -3.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -90.503457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.503457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.503457 (E_RNA) where: Base-Base interactions energy: -40.090 where: short stacking energy: -38.956 Base-Backbone interact. energy: -0.274 local terms energy: -50.139210 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -5.388 tors. eta vs tors. theta energy: -7.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -76.060215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.060215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.060215 (E_RNA) where: Base-Base interactions energy: -23.577 where: short stacking energy: -19.403 Base-Backbone interact. energy: -1.067 local terms energy: -51.416416 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -8.069 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -0.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -241.580605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.580605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.580605 (E_RNA) where: Base-Base interactions energy: -161.564 where: short stacking energy: -68.907 Base-Backbone interact. energy: -0.062 local terms energy: -79.955154 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -12.447 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -12.675 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: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -227.484781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.484781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.484781 (E_RNA) where: Base-Base interactions energy: -149.464 where: short stacking energy: -65.682 Base-Backbone interact. energy: 0.031 local terms energy: -78.051552 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -19.084 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: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -225.338562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.338562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.338562 (E_RNA) where: Base-Base interactions energy: -144.970 where: short stacking energy: -65.071 Base-Backbone interact. energy: -0.414 local terms energy: -79.955497 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -214.152195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.152195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.152195 (E_RNA) where: Base-Base interactions energy: -138.247 where: short stacking energy: -70.334 Base-Backbone interact. energy: -0.008 local terms energy: -75.896786 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -6.684 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: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -202.785114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.785114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.785114 (E_RNA) where: Base-Base interactions energy: -137.519 where: short stacking energy: -64.967 Base-Backbone interact. energy: -0.103 local terms energy: -65.162644 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -11.437 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -13.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -197.908460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.908460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.908460 (E_RNA) where: Base-Base interactions energy: -127.528 where: short stacking energy: -59.584 Base-Backbone interact. energy: -0.036 local terms energy: -70.344517 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -12.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -174.044589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.044589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.044589 (E_RNA) where: Base-Base interactions energy: -106.137 where: short stacking energy: -46.040 Base-Backbone interact. energy: -0.106 local terms energy: -67.801713 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -90.367341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.367341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.367341 (E_RNA) where: Base-Base interactions energy: -33.940 where: short stacking energy: -28.385 Base-Backbone interact. energy: -0.777 local terms energy: -55.650212 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -4.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -79.180041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.180041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.180041 (E_RNA) where: Base-Base interactions energy: -24.712 where: short stacking energy: -24.655 Base-Backbone interact. energy: -0.268 local terms energy: -54.200819 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -4.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -74.925377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.925377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.925377 (E_RNA) where: Base-Base interactions energy: -25.751 where: short stacking energy: -21.160 Base-Backbone interact. energy: -0.268 local terms energy: -48.906095 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -11.256 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -1.212 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: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -245.524043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.524043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.524043 (E_RNA) where: Base-Base interactions energy: -170.867 where: short stacking energy: -74.686 Base-Backbone interact. energy: -0.360 local terms energy: -74.296726 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -228.089309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.089309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.089309 (E_RNA) where: Base-Base interactions energy: -147.394 where: short stacking energy: -66.111 Base-Backbone interact. energy: -0.086 local terms energy: -80.609368 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -223.572740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.572740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.572740 (E_RNA) where: Base-Base interactions energy: -148.406 where: short stacking energy: -72.531 Base-Backbone interact. energy: -0.015 local terms energy: -75.152156 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -10.641 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: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -190.084634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.084634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.084634 (E_RNA) where: Base-Base interactions energy: -124.319 where: short stacking energy: -61.284 Base-Backbone interact. energy: -0.656 local terms energy: -65.109561 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -193.692537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.692537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.692537 (E_RNA) where: Base-Base interactions energy: -122.963 where: short stacking energy: -58.895 Base-Backbone interact. energy: -0.535 local terms energy: -70.194157 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -198.461906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.461906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.461906 (E_RNA) where: Base-Base interactions energy: -126.673 where: short stacking energy: -61.414 Base-Backbone interact. energy: -0.386 local terms energy: -71.402933 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -10.928 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -165.960622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.960622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.960622 (E_RNA) where: Base-Base interactions energy: -107.052 where: short stacking energy: -47.075 Base-Backbone interact. energy: -0.131 local terms energy: -58.776741 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -9.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -105.947178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.947178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.947178 (E_RNA) where: Base-Base interactions energy: -43.018 where: short stacking energy: -43.018 Base-Backbone interact. energy: -0.001 local terms energy: -62.928151 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -10.063 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: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -88.316390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.316390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.316390 (E_RNA) where: Base-Base interactions energy: -39.079 where: short stacking energy: -35.870 Base-Backbone interact. energy: -0.154 local terms energy: -49.083000 where: bonds (distance) C4'-P energy: -10.229 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -11.630 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -5.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -75.641319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.641319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.641319 (E_RNA) where: Base-Base interactions energy: -17.244 where: short stacking energy: -15.324 Base-Backbone interact. energy: -0.108 local terms energy: -58.289309 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: 0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -255.236354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.236354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.236354 (E_RNA) where: Base-Base interactions energy: -173.373 where: short stacking energy: -74.369 Base-Backbone interact. energy: -0.616 local terms energy: -81.247421 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -18.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -232.048094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.048094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.048094 (E_RNA) where: Base-Base interactions energy: -148.863 where: short stacking energy: -77.719 Base-Backbone interact. energy: -1.268 local terms energy: -81.916515 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -225.931473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.931473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.931473 (E_RNA) where: Base-Base interactions energy: -147.577 where: short stacking energy: -63.707 Base-Backbone interact. energy: -0.019 local terms energy: -78.335472 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -220.427555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.427555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.427555 (E_RNA) where: Base-Base interactions energy: -141.446 where: short stacking energy: -66.776 Base-Backbone interact. energy: -0.012 local terms energy: -78.969533 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -17.629 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: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -203.187998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.187998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.187998 (E_RNA) where: Base-Base interactions energy: -131.712 where: short stacking energy: -62.877 Base-Backbone interact. energy: -0.053 local terms energy: -71.422863 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -18.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -209.449185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.449185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.449185 (E_RNA) where: Base-Base interactions energy: -133.081 where: short stacking energy: -59.799 Base-Backbone interact. energy: -0.001 local terms energy: -76.367588 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -160.404705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.404705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.404705 (E_RNA) where: Base-Base interactions energy: -104.331 where: short stacking energy: -47.071 Base-Backbone interact. energy: 1.004 local terms energy: -57.077975 where: bonds (distance) C4'-P energy: -10.871 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -6.414 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: 173 Temperature: 1.250000 Total energy: -98.377329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.377329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.377329 (E_RNA) where: Base-Base interactions energy: -50.099 where: short stacking energy: -26.604 Base-Backbone interact. energy: 0.638 local terms energy: -48.916603 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -10.790 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -92.166291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.166291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.166291 (E_RNA) where: Base-Base interactions energy: -38.976 where: short stacking energy: -21.057 Base-Backbone interact. energy: -0.206 local terms energy: -52.984257 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -4.693 tors. eta vs tors. theta energy: -0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -80.916983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.916983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.916983 (E_RNA) where: Base-Base interactions energy: -30.334 where: short stacking energy: -30.334 Base-Backbone interact. energy: -0.085 local terms energy: -50.497084 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -11.867 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: 2.126 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: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -238.442638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.442638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.442638 (E_RNA) where: Base-Base interactions energy: -153.222 where: short stacking energy: -68.724 Base-Backbone interact. energy: -0.053 local terms energy: -85.167416 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -23.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -229.526382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.526382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.526382 (E_RNA) where: Base-Base interactions energy: -154.994 where: short stacking energy: -62.688 Base-Backbone interact. energy: -0.206 local terms energy: -74.327082 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -222.351016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.351016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.351016 (E_RNA) where: Base-Base interactions energy: -148.109 where: short stacking energy: -63.990 Base-Backbone interact. energy: -0.088 local terms energy: -74.154595 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -18.879 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: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -208.830641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.830641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.830641 (E_RNA) where: Base-Base interactions energy: -136.986 where: short stacking energy: -67.307 Base-Backbone interact. energy: -0.681 local terms energy: -71.162956 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -17.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -223.795278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.795278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.795278 (E_RNA) where: Base-Base interactions energy: -153.740 where: short stacking energy: -65.175 Base-Backbone interact. energy: -0.006 local terms energy: -70.048821 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -19.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -218.669098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.669098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.669098 (E_RNA) where: Base-Base interactions energy: -146.537 where: short stacking energy: -59.299 Base-Backbone interact. energy: -0.012 local terms energy: -72.120591 where: bonds (distance) C4'-P energy: -8.878 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -166.471494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.471494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.471494 (E_RNA) where: Base-Base interactions energy: -100.482 where: short stacking energy: -43.108 Base-Backbone interact. energy: -0.241 local terms energy: -65.748252 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -102.808947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.808947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.808947 (E_RNA) where: Base-Base interactions energy: -51.513 where: short stacking energy: -35.399 Base-Backbone interact. energy: 0.375 local terms energy: -51.671030 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -97.060923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.060923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.060923 (E_RNA) where: Base-Base interactions energy: -34.562 where: short stacking energy: -29.129 Base-Backbone interact. energy: -1.372 local terms energy: -61.125985 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -4.208 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: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -94.977742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.977742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.977742 (E_RNA) where: Base-Base interactions energy: -42.390 where: short stacking energy: -42.390 Base-Backbone interact. energy: -0.144 local terms energy: -52.443415 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -12.730 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -235.690057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.690057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.690057 (E_RNA) where: Base-Base interactions energy: -154.006 where: short stacking energy: -75.599 Base-Backbone interact. energy: -0.142 local terms energy: -81.541829 where: bonds (distance) C4'-P energy: -10.586 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -240.876255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.876255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.876255 (E_RNA) where: Base-Base interactions energy: -158.421 where: short stacking energy: -67.307 Base-Backbone interact. energy: -0.477 local terms energy: -81.978047 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -20.276 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: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -221.462597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.462597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.462597 (E_RNA) where: Base-Base interactions energy: -143.206 where: short stacking energy: -63.524 Base-Backbone interact. energy: -0.125 local terms energy: -78.131344 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -220.444083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.444083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.444083 (E_RNA) where: Base-Base interactions energy: -143.404 where: short stacking energy: -74.424 Base-Backbone interact. energy: -0.312 local terms energy: -76.727239 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -16.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -211.592535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.592535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.592535 (E_RNA) where: Base-Base interactions energy: -139.016 where: short stacking energy: -67.559 Base-Backbone interact. energy: 0.007 local terms energy: -72.584054 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -18.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -208.399414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.399414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.399414 (E_RNA) where: Base-Base interactions energy: -136.169 where: short stacking energy: -62.754 Base-Backbone interact. energy: -0.014 local terms energy: -72.215532 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -17.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -181.356448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.356448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.356448 (E_RNA) where: Base-Base interactions energy: -114.285 where: short stacking energy: -49.864 Base-Backbone interact. energy: -0.101 local terms energy: -66.970050 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -11.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -93.426191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.426191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.426191 (E_RNA) where: Base-Base interactions energy: -35.542 where: short stacking energy: -35.373 Base-Backbone interact. energy: -0.340 local terms energy: -57.544131 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -4.902 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: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -81.365338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.365338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.365338 (E_RNA) where: Base-Base interactions energy: -30.748 where: short stacking energy: -28.792 Base-Backbone interact. energy: -0.162 local terms energy: -50.454885 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -7.756 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -3.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -81.240937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.240937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.240937 (E_RNA) where: Base-Base interactions energy: -27.334 where: short stacking energy: -27.334 Base-Backbone interact. energy: -0.743 local terms energy: -53.163959 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -11.408 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -4.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -233.205415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.205415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.205415 (E_RNA) where: Base-Base interactions energy: -152.375 where: short stacking energy: -76.464 Base-Backbone interact. energy: -0.693 local terms energy: -80.137017 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -224.930991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.930991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.930991 (E_RNA) where: Base-Base interactions energy: -145.980 where: short stacking energy: -62.456 Base-Backbone interact. energy: -0.242 local terms energy: -78.708921 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -11.704 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -19.159 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: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -218.903020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.903020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.903020 (E_RNA) where: Base-Base interactions energy: -132.293 where: short stacking energy: -68.774 Base-Backbone interact. energy: -2.820 local terms energy: -83.789269 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -20.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -210.617022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.617022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.617022 (E_RNA) where: Base-Base interactions energy: -132.401 where: short stacking energy: -56.541 Base-Backbone interact. energy: -0.820 local terms energy: -77.395950 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -212.423231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.423231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.423231 (E_RNA) where: Base-Base interactions energy: -141.431 where: short stacking energy: -62.125 Base-Backbone interact. energy: -0.076 local terms energy: -70.916076 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -9.010 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -215.839738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.839738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.839738 (E_RNA) where: Base-Base interactions energy: -144.685 where: short stacking energy: -63.816 Base-Backbone interact. energy: -0.089 local terms energy: -71.065885 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -18.696 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: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -181.696396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.696396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.696396 (E_RNA) where: Base-Base interactions energy: -113.892 where: short stacking energy: -51.136 Base-Backbone interact. energy: -0.412 local terms energy: -67.392696 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -10.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -82.681831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.681831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.681831 (E_RNA) where: Base-Base interactions energy: -31.439 where: short stacking energy: -31.439 Base-Backbone interact. energy: 0.877 local terms energy: -52.119603 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -95.134534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.134534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.134534 (E_RNA) where: Base-Base interactions energy: -39.200 where: short stacking energy: -38.882 Base-Backbone interact. energy: -0.045 local terms energy: -55.889870 where: bonds (distance) C4'-P energy: -10.660 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -5.865 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: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -88.266076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.266076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.266076 (E_RNA) where: Base-Base interactions energy: -32.566 where: short stacking energy: -17.588 Base-Backbone interact. energy: -0.147 local terms energy: -55.553712 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -247.103689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.103689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.103689 (E_RNA) where: Base-Base interactions energy: -166.647 where: short stacking energy: -68.523 Base-Backbone interact. energy: -0.095 local terms energy: -80.361917 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -11.622 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: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -234.801602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.801602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.801602 (E_RNA) where: Base-Base interactions energy: -148.049 where: short stacking energy: -73.549 Base-Backbone interact. energy: 0.890 local terms energy: -87.642645 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -22.648 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: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -207.857341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.857341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.857341 (E_RNA) where: Base-Base interactions energy: -137.318 where: short stacking energy: -65.347 Base-Backbone interact. energy: -0.000 local terms energy: -70.538433 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -17.406 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: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -205.745767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.745767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.745767 (E_RNA) where: Base-Base interactions energy: -139.960 where: short stacking energy: -59.246 Base-Backbone interact. energy: -0.390 local terms energy: -65.396594 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -10.692 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: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -205.662279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.662279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.662279 (E_RNA) where: Base-Base interactions energy: -131.006 where: short stacking energy: -67.598 Base-Backbone interact. energy: -0.087 local terms energy: -74.568825 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -19.115 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: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -208.274378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.274378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.274378 (E_RNA) where: Base-Base interactions energy: -135.186 where: short stacking energy: -71.226 Base-Backbone interact. energy: -0.001 local terms energy: -73.087617 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -12.229 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -181.272680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.272680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.272680 (E_RNA) where: Base-Base interactions energy: -113.027 where: short stacking energy: -62.325 Base-Backbone interact. energy: -0.244 local terms energy: -68.000784 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -9.564 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -16.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -88.065197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.065197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.065197 (E_RNA) where: Base-Base interactions energy: -31.358 where: short stacking energy: -27.939 Base-Backbone interact. energy: 0.106 local terms energy: -56.813655 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -0.668 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: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -82.887791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.887791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.887791 (E_RNA) where: Base-Base interactions energy: -31.501 where: short stacking energy: -28.189 Base-Backbone interact. energy: -0.542 local terms energy: -50.844995 where: bonds (distance) C4'-P energy: -5.261 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -12.340 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: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -89.388442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.388442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.388442 (E_RNA) where: Base-Base interactions energy: -37.261 where: short stacking energy: -28.950 Base-Backbone interact. energy: -0.045 local terms energy: -52.082712 where: bonds (distance) C4'-P energy: -8.521 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -10.792 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: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -231.627606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.627606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.627606 (E_RNA) where: Base-Base interactions energy: -150.787 where: short stacking energy: -66.901 Base-Backbone interact. energy: -0.013 local terms energy: -80.827578 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -18.816 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: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -229.021865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.021865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.021865 (E_RNA) where: Base-Base interactions energy: -153.016 where: short stacking energy: -68.384 Base-Backbone interact. energy: -1.071 local terms energy: -74.935084 where: bonds (distance) C4'-P energy: -6.993 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -12.050 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: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -205.807164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.807164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.807164 (E_RNA) where: Base-Base interactions energy: -140.989 where: short stacking energy: -66.798 Base-Backbone interact. energy: 0.108 local terms energy: -64.926641 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -11.279 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -14.333 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: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -227.543805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.543805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.543805 (E_RNA) where: Base-Base interactions energy: -158.534 where: short stacking energy: -64.748 Base-Backbone interact. energy: -0.603 local terms energy: -68.406740 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -18.593 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: 178 Temperature: 1.100000 Total energy: -220.426761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.426761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.426761 (E_RNA) where: Base-Base interactions energy: -142.790 where: short stacking energy: -72.180 Base-Backbone interact. energy: -0.118 local terms energy: -77.518434 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -189.507772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.507772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.507772 (E_RNA) where: Base-Base interactions energy: -130.986 where: short stacking energy: -63.656 Base-Backbone interact. energy: -0.076 local terms energy: -58.445447 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -11.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -165.463448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.463448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.463448 (E_RNA) where: Base-Base interactions energy: -100.688 where: short stacking energy: -48.967 Base-Backbone interact. energy: 0.353 local terms energy: -65.128726 where: bonds (distance) C4'-P energy: -11.282 bonds (distance) P-C4' energy: -8.970 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -87.368981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.368981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.368981 (E_RNA) where: Base-Base interactions energy: -34.375 where: short stacking energy: -33.799 Base-Backbone interact. energy: -0.049 local terms energy: -52.945251 where: bonds (distance) C4'-P energy: -10.781 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -2.674 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: 178 Temperature: 1.300000 Total energy: -94.357997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.357997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.357997 (E_RNA) where: Base-Base interactions energy: -42.896 where: short stacking energy: -38.343 Base-Backbone interact. energy: 0.623 local terms energy: -52.084872 where: bonds (distance) C4'-P energy: -10.214 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -4.688 tors. eta vs tors. theta energy: -7.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -83.179324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.179324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.179324 (E_RNA) where: Base-Base interactions energy: -22.332 where: short stacking energy: -22.237 Base-Backbone interact. energy: -0.131 local terms energy: -60.716716 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -6.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -233.377666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.377666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.377666 (E_RNA) where: Base-Base interactions energy: -155.191 where: short stacking energy: -73.207 Base-Backbone interact. energy: -0.094 local terms energy: -78.092593 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -22.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -249.138145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.138145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.138145 (E_RNA) where: Base-Base interactions energy: -167.079 where: short stacking energy: -70.213 Base-Backbone interact. energy: -0.517 local terms energy: -81.541864 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -225.034108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.034108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.034108 (E_RNA) where: Base-Base interactions energy: -149.972 where: short stacking energy: -69.283 Base-Backbone interact. energy: -0.627 local terms energy: -74.434671 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -15.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -218.262581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.262581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.262581 (E_RNA) where: Base-Base interactions energy: -142.262 where: short stacking energy: -57.858 Base-Backbone interact. energy: -0.020 local terms energy: -75.981255 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -16.884 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: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -219.186255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.186255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.186255 (E_RNA) where: Base-Base interactions energy: -147.068 where: short stacking energy: -63.561 Base-Backbone interact. energy: -0.411 local terms energy: -71.707010 where: bonds (distance) C4'-P energy: -9.959 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -200.432588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.432588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.432588 (E_RNA) where: Base-Base interactions energy: -133.178 where: short stacking energy: -54.971 Base-Backbone interact. energy: -0.837 local terms energy: -66.417065 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -11.436 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -169.801575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.801575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.801575 (E_RNA) where: Base-Base interactions energy: -105.051 where: short stacking energy: -58.694 Base-Backbone interact. energy: -0.138 local terms energy: -64.612895 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -10.831 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: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -95.485213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.485213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.485213 (E_RNA) where: Base-Base interactions energy: -42.209 where: short stacking energy: -42.209 Base-Backbone interact. energy: 0.788 local terms energy: -54.063983 where: bonds (distance) C4'-P energy: -8.628 bonds (distance) P-C4' energy: -6.423 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -13.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -86.124412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.124412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.124412 (E_RNA) where: Base-Base interactions energy: -34.537 where: short stacking energy: -25.735 Base-Backbone interact. energy: -0.037 local terms energy: -51.550717 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -2.101 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: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -84.173286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.173286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.173286 (E_RNA) where: Base-Base interactions energy: -27.341 where: short stacking energy: -27.341 Base-Backbone interact. energy: 1.491 local terms energy: -58.323397 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -4.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -236.294409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.294409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.294409 (E_RNA) where: Base-Base interactions energy: -155.216 where: short stacking energy: -75.789 Base-Backbone interact. energy: -0.067 local terms energy: -81.012042 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -13.218 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: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -239.054515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.054515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.054515 (E_RNA) where: Base-Base interactions energy: -156.067 where: short stacking energy: -63.860 Base-Backbone interact. energy: -0.235 local terms energy: -82.752644 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -19.525 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: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -221.075914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.075914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.075914 (E_RNA) where: Base-Base interactions energy: -143.355 where: short stacking energy: -61.532 Base-Backbone interact. energy: 0.550 local terms energy: -78.270301 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -21.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -219.933238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.933238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.933238 (E_RNA) where: Base-Base interactions energy: -144.457 where: short stacking energy: -63.764 Base-Backbone interact. energy: -0.178 local terms energy: -75.297885 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -223.808046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.808046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.808046 (E_RNA) where: Base-Base interactions energy: -146.538 where: short stacking energy: -69.719 Base-Backbone interact. energy: -0.245 local terms energy: -77.024649 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -7.895 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: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -202.316805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.316805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.316805 (E_RNA) where: Base-Base interactions energy: -138.333 where: short stacking energy: -67.800 Base-Backbone interact. energy: -0.048 local terms energy: -63.935668 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -18.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -161.726650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.726650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.726650 (E_RNA) where: Base-Base interactions energy: -105.333 where: short stacking energy: -46.444 Base-Backbone interact. energy: -0.401 local terms energy: -55.993020 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -8.939 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -8.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -97.344421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.344421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.344421 (E_RNA) where: Base-Base interactions energy: -37.440 where: short stacking energy: -37.440 Base-Backbone interact. energy: -0.021 local terms energy: -59.883171 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -98.348097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.348097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.348097 (E_RNA) where: Base-Base interactions energy: -35.045 where: short stacking energy: -34.532 Base-Backbone interact. energy: 3.060 local terms energy: -66.362661 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -10.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -78.902156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.902156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.902156 (E_RNA) where: Base-Base interactions energy: -36.028 where: short stacking energy: -23.673 Base-Backbone interact. energy: -0.274 local terms energy: -42.600333 where: bonds (distance) C4'-P energy: -8.747 bonds (distance) P-C4' energy: -12.103 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -6.330 tors. eta vs tors. theta energy: -0.653 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: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -241.698245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.698245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.698245 (E_RNA) where: Base-Base interactions energy: -157.034 where: short stacking energy: -75.825 Base-Backbone interact. energy: -0.002 local terms energy: -84.662294 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -10.743 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: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -246.603686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.603686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.603686 (E_RNA) where: Base-Base interactions energy: -160.758 where: short stacking energy: -73.093 Base-Backbone interact. energy: -2.699 local terms energy: -83.147334 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -226.262063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.262063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.262063 (E_RNA) where: Base-Base interactions energy: -149.408 where: short stacking energy: -68.319 Base-Backbone interact. energy: -0.001 local terms energy: -76.852425 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -10.283 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: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -224.525404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.525404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.525404 (E_RNA) where: Base-Base interactions energy: -150.433 where: short stacking energy: -68.327 Base-Backbone interact. energy: -0.023 local terms energy: -74.069382 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -7.961 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -218.779862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.779862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.779862 (E_RNA) where: Base-Base interactions energy: -146.261 where: short stacking energy: -62.697 Base-Backbone interact. energy: -0.723 local terms energy: -71.795941 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -20.043 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: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -196.214807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.214807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.214807 (E_RNA) where: Base-Base interactions energy: -126.129 where: short stacking energy: -57.048 Base-Backbone interact. energy: 1.619 local terms energy: -71.704418 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -18.488 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: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -160.741114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.741114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.741114 (E_RNA) where: Base-Base interactions energy: -101.705 where: short stacking energy: -53.612 Base-Backbone interact. energy: -0.215 local terms energy: -58.821543 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -8.862 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: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -97.489694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.489694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.489694 (E_RNA) where: Base-Base interactions energy: -40.046 where: short stacking energy: -37.056 Base-Backbone interact. energy: -0.394 local terms energy: -57.050419 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -10.219 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -90.163464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.163464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.163464 (E_RNA) where: Base-Base interactions energy: -31.244 where: short stacking energy: -29.559 Base-Backbone interact. energy: -0.174 local terms energy: -58.745365 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -86.579261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.579261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.579261 (E_RNA) where: Base-Base interactions energy: -37.214 where: short stacking energy: -33.869 Base-Backbone interact. energy: -0.030 local terms energy: -49.335021 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -1.993 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: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -243.566245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.566245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.566245 (E_RNA) where: Base-Base interactions energy: -167.331 where: short stacking energy: -73.548 Base-Backbone interact. energy: -0.137 local terms energy: -76.097939 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -236.345554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.345554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.345554 (E_RNA) where: Base-Base interactions energy: -154.039 where: short stacking energy: -70.072 Base-Backbone interact. energy: -0.099 local terms energy: -82.208112 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -22.198 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: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -221.063202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.063202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.063202 (E_RNA) where: Base-Base interactions energy: -147.580 where: short stacking energy: -75.649 Base-Backbone interact. energy: -0.009 local terms energy: -73.474362 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -11.574 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: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -229.945719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.945719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.945719 (E_RNA) where: Base-Base interactions energy: -148.144 where: short stacking energy: -69.706 Base-Backbone interact. energy: -0.001 local terms energy: -81.801345 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -223.081855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.081855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.081855 (E_RNA) where: Base-Base interactions energy: -139.701 where: short stacking energy: -71.185 Base-Backbone interact. energy: -0.028 local terms energy: -83.352217 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -20.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -195.970659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.970659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.970659 (E_RNA) where: Base-Base interactions energy: -126.291 where: short stacking energy: -58.264 Base-Backbone interact. energy: -0.206 local terms energy: -69.474176 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -16.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -168.951243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.951243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.951243 (E_RNA) where: Base-Base interactions energy: -100.567 where: short stacking energy: -54.769 Base-Backbone interact. energy: -0.156 local terms energy: -68.228365 where: bonds (distance) C4'-P energy: -9.552 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -14.169 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: 182 Temperature: 1.250000 Total energy: -99.546112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.546112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.546112 (E_RNA) where: Base-Base interactions energy: -42.180 where: short stacking energy: -36.532 Base-Backbone interact. energy: 0.203 local terms energy: -57.569080 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -9.850 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -2.077 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: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -87.741185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.741185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.741185 (E_RNA) where: Base-Base interactions energy: -32.794 where: short stacking energy: -32.794 Base-Backbone interact. energy: -0.294 local terms energy: -54.653282 where: bonds (distance) C4'-P energy: -8.731 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -8.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -87.212080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.212080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.212080 (E_RNA) where: Base-Base interactions energy: -36.679 where: short stacking energy: -29.101 Base-Backbone interact. energy: -1.125 local terms energy: -49.408161 where: bonds (distance) C4'-P energy: -10.917 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -1.563 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -244.880020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.880020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.880020 (E_RNA) where: Base-Base interactions energy: -167.533 where: short stacking energy: -66.989 Base-Backbone interact. energy: -0.076 local terms energy: -77.271385 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -229.532791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.532791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.532791 (E_RNA) where: Base-Base interactions energy: -151.080 where: short stacking energy: -68.136 Base-Backbone interact. energy: 0.092 local terms energy: -78.544912 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -8.688 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: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -221.503250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.503250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.503250 (E_RNA) where: Base-Base interactions energy: -151.375 where: short stacking energy: -70.028 Base-Backbone interact. energy: 1.241 local terms energy: -71.369165 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -8.294 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: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -221.404384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.404384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.404384 (E_RNA) where: Base-Base interactions energy: -148.089 where: short stacking energy: -66.702 Base-Backbone interact. energy: -0.022 local terms energy: -73.293894 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -16.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -224.922003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.922003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.922003 (E_RNA) where: Base-Base interactions energy: -147.104 where: short stacking energy: -60.144 Base-Backbone interact. energy: -0.368 local terms energy: -77.449678 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -197.472373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.472373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.472373 (E_RNA) where: Base-Base interactions energy: -131.960 where: short stacking energy: -65.304 Base-Backbone interact. energy: -0.062 local terms energy: -65.450134 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -159.864476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.864476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.864476 (E_RNA) where: Base-Base interactions energy: -104.219 where: short stacking energy: -59.918 Base-Backbone interact. energy: -0.069 local terms energy: -55.576323 where: bonds (distance) C4'-P energy: -10.690 bonds (distance) P-C4' energy: -11.840 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -11.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -105.987246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.987246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.987246 (E_RNA) where: Base-Base interactions energy: -41.704 where: short stacking energy: -42.504 Base-Backbone interact. energy: -0.276 local terms energy: -64.007844 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -9.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -94.117265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.117265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.117265 (E_RNA) where: Base-Base interactions energy: -37.092 where: short stacking energy: -35.050 Base-Backbone interact. energy: 0.267 local terms energy: -57.292714 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -78.244350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.244350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.244350 (E_RNA) where: Base-Base interactions energy: -37.377 where: short stacking energy: -35.796 Base-Backbone interact. energy: -0.113 local terms energy: -40.753999 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -10.349 flat angles C4'-P-C4' energy: -5.293 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -5.055 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: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -246.758845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.758845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.758845 (E_RNA) where: Base-Base interactions energy: -163.147 where: short stacking energy: -74.616 Base-Backbone interact. energy: -0.056 local terms energy: -83.556213 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -12.485 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: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -218.678307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.678307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.678307 (E_RNA) where: Base-Base interactions energy: -147.761 where: short stacking energy: -66.524 Base-Backbone interact. energy: -0.014 local terms energy: -70.903007 where: bonds (distance) C4'-P energy: -11.841 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -19.617 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: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -229.370734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.370734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.370734 (E_RNA) where: Base-Base interactions energy: -152.276 where: short stacking energy: -71.460 Base-Backbone interact. energy: -0.760 local terms energy: -76.334990 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -20.264 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: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -226.213971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.213971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.213971 (E_RNA) where: Base-Base interactions energy: -147.430 where: short stacking energy: -68.035 Base-Backbone interact. energy: -0.098 local terms energy: -78.685878 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -201.076244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.076244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.076244 (E_RNA) where: Base-Base interactions energy: -126.203 where: short stacking energy: -60.191 Base-Backbone interact. energy: -0.720 local terms energy: -74.153308 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -16.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -200.979662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.979662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.979662 (E_RNA) where: Base-Base interactions energy: -132.298 where: short stacking energy: -53.068 Base-Backbone interact. energy: -0.888 local terms energy: -67.794190 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -11.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -157.160396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.160396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.160396 (E_RNA) where: Base-Base interactions energy: -95.545 where: short stacking energy: -51.420 Base-Backbone interact. energy: -0.018 local terms energy: -61.596928 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -10.759 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: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -84.834682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.834682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.834682 (E_RNA) where: Base-Base interactions energy: -30.016 where: short stacking energy: -30.016 Base-Backbone interact. energy: -0.144 local terms energy: -54.674892 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -93.112550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.112550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.112550 (E_RNA) where: Base-Base interactions energy: -41.946 where: short stacking energy: -25.547 Base-Backbone interact. energy: -0.138 local terms energy: -51.029084 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: 2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -80.356945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.356945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.356945 (E_RNA) where: Base-Base interactions energy: -30.001 where: short stacking energy: -27.535 Base-Backbone interact. energy: 0.181 local terms energy: -50.536887 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -10.834 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -1.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -238.743364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.743364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.743364 (E_RNA) where: Base-Base interactions energy: -155.867 where: short stacking energy: -69.547 Base-Backbone interact. energy: -0.490 local terms energy: -82.386134 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -22.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -231.616681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.616681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.616681 (E_RNA) where: Base-Base interactions energy: -148.843 where: short stacking energy: -66.969 Base-Backbone interact. energy: -0.001 local terms energy: -82.772791 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -10.123 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: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -223.836762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.836762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.836762 (E_RNA) where: Base-Base interactions energy: -146.606 where: short stacking energy: -69.764 Base-Backbone interact. energy: -0.016 local terms energy: -77.214780 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -23.633 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: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -206.266431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.266431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.266431 (E_RNA) where: Base-Base interactions energy: -138.878 where: short stacking energy: -64.189 Base-Backbone interact. energy: -0.036 local terms energy: -67.352794 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -14.877 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: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -208.398116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.398116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.398116 (E_RNA) where: Base-Base interactions energy: -136.641 where: short stacking energy: -62.203 Base-Backbone interact. energy: -0.822 local terms energy: -70.934544 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -11.803 flat angles P-C4'-P energy: -9.348 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: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -208.783036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.783036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.783036 (E_RNA) where: Base-Base interactions energy: -138.622 where: short stacking energy: -64.627 Base-Backbone interact. energy: -0.497 local terms energy: -69.664537 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -11.177 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -16.651 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: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -161.356918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.356918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.356918 (E_RNA) where: Base-Base interactions energy: -97.235 where: short stacking energy: -47.709 Base-Backbone interact. energy: -0.572 local terms energy: -63.549948 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -11.160 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: 185 Temperature: 1.250000 Total energy: -89.389047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.389047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.389047 (E_RNA) where: Base-Base interactions energy: -29.816 where: short stacking energy: -29.816 Base-Backbone interact. energy: -0.773 local terms energy: -58.799666 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -4.564 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: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -97.402958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.402958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.402958 (E_RNA) where: Base-Base interactions energy: -44.003 where: short stacking energy: -44.003 Base-Backbone interact. energy: -0.065 local terms energy: -53.334584 where: bonds (distance) C4'-P energy: -8.357 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -7.806 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -11.570 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: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -81.916320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.916320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.916320 (E_RNA) where: Base-Base interactions energy: -23.758 where: short stacking energy: -23.758 Base-Backbone interact. energy: -0.007 local terms energy: -58.152045 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -230.240843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.240843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.240843 (E_RNA) where: Base-Base interactions energy: -152.248 where: short stacking energy: -68.084 Base-Backbone interact. energy: -0.070 local terms energy: -77.923567 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -17.859 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: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -229.034894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.034894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.034894 (E_RNA) where: Base-Base interactions energy: -150.167 where: short stacking energy: -71.457 Base-Backbone interact. energy: -0.355 local terms energy: -78.512474 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -21.814 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: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -236.667464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.667464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.667464 (E_RNA) where: Base-Base interactions energy: -152.917 where: short stacking energy: -65.873 Base-Backbone interact. energy: -0.009 local terms energy: -83.741345 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -12.500 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: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -218.149586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.149586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.149586 (E_RNA) where: Base-Base interactions energy: -141.837 where: short stacking energy: -67.613 Base-Backbone interact. energy: -1.220 local terms energy: -75.093033 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -207.530737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.530737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.530737 (E_RNA) where: Base-Base interactions energy: -133.594 where: short stacking energy: -64.537 Base-Backbone interact. energy: -0.115 local terms energy: -73.821487 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -212.466487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.466487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.466487 (E_RNA) where: Base-Base interactions energy: -133.134 where: short stacking energy: -67.161 Base-Backbone interact. energy: -0.005 local terms energy: -79.326778 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -175.224865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.224865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.224865 (E_RNA) where: Base-Base interactions energy: -111.120 where: short stacking energy: -50.820 Base-Backbone interact. energy: -0.092 local terms energy: -64.013417 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -8.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -99.466131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.466131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.466131 (E_RNA) where: Base-Base interactions energy: -42.394 where: short stacking energy: -38.338 Base-Backbone interact. energy: 0.083 local terms energy: -57.154359 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -6.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -89.391581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.391581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.391581 (E_RNA) where: Base-Base interactions energy: -38.783 where: short stacking energy: -33.573 Base-Backbone interact. energy: -1.114 local terms energy: -49.494272 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -6.109 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -84.876173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.876173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.876173 (E_RNA) where: Base-Base interactions energy: -38.128 where: short stacking energy: -32.758 Base-Backbone interact. energy: -0.099 local terms energy: -46.649023 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -4.373 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -3.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -241.642593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.642593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.642593 (E_RNA) where: Base-Base interactions energy: -155.357 where: short stacking energy: -74.075 Base-Backbone interact. energy: -0.019 local terms energy: -86.266741 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -238.384422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.384422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.384422 (E_RNA) where: Base-Base interactions energy: -160.732 where: short stacking energy: -68.360 Base-Backbone interact. energy: -0.457 local terms energy: -77.195515 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -12.340 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: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -235.593881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.593881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.593881 (E_RNA) where: Base-Base interactions energy: -160.726 where: short stacking energy: -73.868 Base-Backbone interact. energy: 1.013 local terms energy: -75.880960 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -224.925843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.925843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.925843 (E_RNA) where: Base-Base interactions energy: -147.589 where: short stacking energy: -69.061 Base-Backbone interact. energy: -0.721 local terms energy: -76.616422 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -216.489782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.489782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.489782 (E_RNA) where: Base-Base interactions energy: -154.467 where: short stacking energy: -61.819 Base-Backbone interact. energy: -0.111 local terms energy: -61.912169 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -5.271 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -14.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -204.636389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.636389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.636389 (E_RNA) where: Base-Base interactions energy: -140.171 where: short stacking energy: -60.053 Base-Backbone interact. energy: -0.611 local terms energy: -63.853969 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -170.673917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.673917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.673917 (E_RNA) where: Base-Base interactions energy: -112.131 where: short stacking energy: -56.492 Base-Backbone interact. energy: -0.566 local terms energy: -57.976929 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -9.207 flat angles P-C4'-P energy: -1.815 tors. eta vs tors. theta energy: -18.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -96.969523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.969523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.969523 (E_RNA) where: Base-Base interactions energy: -42.711 where: short stacking energy: -40.019 Base-Backbone interact. energy: -0.234 local terms energy: -54.024315 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -8.904 flat angles C4'-P-C4' energy: -10.324 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -9.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -82.519999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.519999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.519999 (E_RNA) where: Base-Base interactions energy: -35.740 where: short stacking energy: -31.359 Base-Backbone interact. energy: -0.996 local terms energy: -45.784184 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -10.562 flat angles C4'-P-C4' energy: -7.315 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -7.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -85.220703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.220703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.220703 (E_RNA) where: Base-Base interactions energy: -31.581 where: short stacking energy: -31.581 Base-Backbone interact. energy: 0.722 local terms energy: -54.361110 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -248.666576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.666576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.666576 (E_RNA) where: Base-Base interactions energy: -164.528 where: short stacking energy: -82.833 Base-Backbone interact. energy: -0.301 local terms energy: -83.838360 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -24.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -232.138690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.138690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.138690 (E_RNA) where: Base-Base interactions energy: -155.698 where: short stacking energy: -67.548 Base-Backbone interact. energy: -0.001 local terms energy: -76.439274 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -229.147967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.147967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.147967 (E_RNA) where: Base-Base interactions energy: -145.552 where: short stacking energy: -68.443 Base-Backbone interact. energy: -0.106 local terms energy: -83.489592 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -231.264818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.264818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.264818 (E_RNA) where: Base-Base interactions energy: -153.158 where: short stacking energy: -68.456 Base-Backbone interact. energy: -0.430 local terms energy: -77.676605 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -11.649 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -21.120 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: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -183.361558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.361558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.361558 (E_RNA) where: Base-Base interactions energy: -111.268 where: short stacking energy: -56.685 Base-Backbone interact. energy: -0.022 local terms energy: -72.072047 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -15.380 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: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -177.010241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.010241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.010241 (E_RNA) where: Base-Base interactions energy: -114.555 where: short stacking energy: -56.074 Base-Backbone interact. energy: -0.070 local terms energy: -62.385473 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -8.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -181.707815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.707815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.707815 (E_RNA) where: Base-Base interactions energy: -115.604 where: short stacking energy: -59.649 Base-Backbone interact. energy: -0.313 local terms energy: -65.791092 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -12.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -160.636535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.636535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.636535 (E_RNA) where: Base-Base interactions energy: -98.285 where: short stacking energy: -41.203 Base-Backbone interact. energy: -0.451 local terms energy: -61.900205 where: bonds (distance) C4'-P energy: -11.372 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -5.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -80.639975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.639975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.639975 (E_RNA) where: Base-Base interactions energy: -33.515 where: short stacking energy: -22.899 Base-Backbone interact. energy: -0.246 local terms energy: -46.878789 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -3.796 tors. eta vs tors. theta energy: -0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -81.844531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.844531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.844531 (E_RNA) where: Base-Base interactions energy: -45.515 where: short stacking energy: -35.473 Base-Backbone interact. energy: -0.149 local terms energy: -36.181115 where: bonds (distance) C4'-P energy: -8.297 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -11.127 flat angles P-C4'-P energy: 1.507 tors. eta vs tors. theta energy: -3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -252.654065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.654065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.654065 (E_RNA) where: Base-Base interactions energy: -167.272 where: short stacking energy: -77.559 Base-Backbone interact. energy: -0.282 local terms energy: -85.099959 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -228.369640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.369640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.369640 (E_RNA) where: Base-Base interactions energy: -144.695 where: short stacking energy: -68.124 Base-Backbone interact. energy: -0.006 local terms energy: -83.668139 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -218.907152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.907152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.907152 (E_RNA) where: Base-Base interactions energy: -138.537 where: short stacking energy: -64.955 Base-Backbone interact. energy: -0.023 local terms energy: -80.347029 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -12.058 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: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -231.101984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.101984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.101984 (E_RNA) where: Base-Base interactions energy: -158.842 where: short stacking energy: -70.613 Base-Backbone interact. energy: -0.923 local terms energy: -71.336699 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -191.721696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.721696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.721696 (E_RNA) where: Base-Base interactions energy: -116.361 where: short stacking energy: -53.772 Base-Backbone interact. energy: -0.004 local terms energy: -75.357302 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -16.376 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: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -182.657836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.657836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.657836 (E_RNA) where: Base-Base interactions energy: -121.999 where: short stacking energy: -55.606 Base-Backbone interact. energy: -1.585 local terms energy: -59.074000 where: bonds (distance) C4'-P energy: -9.117 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -10.818 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -13.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -183.720161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.720161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.720161 (E_RNA) where: Base-Base interactions energy: -114.655 where: short stacking energy: -52.127 Base-Backbone interact. energy: -0.121 local terms energy: -68.943647 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -15.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -147.192035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.192035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.192035 (E_RNA) where: Base-Base interactions energy: -92.022 where: short stacking energy: -40.069 Base-Backbone interact. energy: -0.312 local terms energy: -54.858423 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -11.212 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -4.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -80.490613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.490613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.490613 (E_RNA) where: Base-Base interactions energy: -23.336 where: short stacking energy: -23.336 Base-Backbone interact. energy: -0.724 local terms energy: -56.430662 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -11.176 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -80.983087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.983087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.983087 (E_RNA) where: Base-Base interactions energy: -27.629 where: short stacking energy: -24.531 Base-Backbone interact. energy: -0.288 local terms energy: -53.066607 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: 3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -251.505014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.505014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.505014 (E_RNA) where: Base-Base interactions energy: -162.782 where: short stacking energy: -76.088 Base-Backbone interact. energy: -1.784 local terms energy: -86.939306 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -227.831565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.831565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.831565 (E_RNA) where: Base-Base interactions energy: -147.601 where: short stacking energy: -66.513 Base-Backbone interact. energy: -0.047 local terms energy: -80.183484 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -10.781 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: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -224.945090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.945090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.945090 (E_RNA) where: Base-Base interactions energy: -157.263 where: short stacking energy: -67.291 Base-Backbone interact. energy: -0.133 local terms energy: -67.548708 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -10.232 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -217.274802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.274802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.274802 (E_RNA) where: Base-Base interactions energy: -139.684 where: short stacking energy: -72.508 Base-Backbone interact. energy: -1.068 local terms energy: -76.523052 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -11.914 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: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -185.334479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.334479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.334479 (E_RNA) where: Base-Base interactions energy: -121.492 where: short stacking energy: -69.685 Base-Backbone interact. energy: -0.037 local terms energy: -63.805587 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -6.991 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: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -157.926220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.926220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.926220 (E_RNA) where: Base-Base interactions energy: -88.926 where: short stacking energy: -40.737 Base-Backbone interact. energy: -0.638 local terms energy: -68.362849 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -164.887100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.887100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.887100 (E_RNA) where: Base-Base interactions energy: -100.481 where: short stacking energy: -43.408 Base-Backbone interact. energy: -0.012 local terms energy: -64.394532 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -7.979 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: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -186.907427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.907427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.907427 (E_RNA) where: Base-Base interactions energy: -125.313 where: short stacking energy: -65.766 Base-Backbone interact. energy: -0.216 local terms energy: -61.378465 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -16.022 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: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -97.901529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.901529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.901529 (E_RNA) where: Base-Base interactions energy: -44.408 where: short stacking energy: -29.114 Base-Backbone interact. energy: -0.250 local terms energy: -53.243534 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -75.636209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.636209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.636209 (E_RNA) where: Base-Base interactions energy: -23.905 where: short stacking energy: -23.273 Base-Backbone interact. energy: -0.372 local terms energy: -51.359198 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: 4.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -239.109560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.109560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.109560 (E_RNA) where: Base-Base interactions energy: -159.270 where: short stacking energy: -64.798 Base-Backbone interact. energy: 0.313 local terms energy: -80.152552 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -12.420 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: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -218.355254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.355254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.355254 (E_RNA) where: Base-Base interactions energy: -131.186 where: short stacking energy: -69.974 Base-Backbone interact. energy: -0.642 local terms energy: -86.527275 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -22.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -221.762648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.762648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.762648 (E_RNA) where: Base-Base interactions energy: -143.406 where: short stacking energy: -69.862 Base-Backbone interact. energy: -0.136 local terms energy: -78.220311 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -22.830 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: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -221.993220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.993220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.993220 (E_RNA) where: Base-Base interactions energy: -147.445 where: short stacking energy: -67.298 Base-Backbone interact. energy: -0.133 local terms energy: -74.415957 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -11.601 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -20.189 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: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -213.197820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.197820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.197820 (E_RNA) where: Base-Base interactions energy: -138.510 where: short stacking energy: -57.500 Base-Backbone interact. energy: 0.969 local terms energy: -75.657010 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -16.925 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: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -174.615102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.615102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.615102 (E_RNA) where: Base-Base interactions energy: -115.102 where: short stacking energy: -48.134 Base-Backbone interact. energy: -0.201 local terms energy: -59.311919 where: bonds (distance) C4'-P energy: -10.921 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -3.896 tors. eta vs tors. theta energy: -13.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -158.059986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.059986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.059986 (E_RNA) where: Base-Base interactions energy: -101.556 where: short stacking energy: -38.004 Base-Backbone interact. energy: -0.088 local terms energy: -56.415284 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -12.046 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -6.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -167.009874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.009874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.009874 (E_RNA) where: Base-Base interactions energy: -88.899 where: short stacking energy: -38.830 Base-Backbone interact. energy: -1.646 local terms energy: -76.465021 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -9.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -97.222046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.222046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.222046 (E_RNA) where: Base-Base interactions energy: -44.828 where: short stacking energy: -44.268 Base-Backbone interact. energy: -0.183 local terms energy: -52.210792 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -5.128 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -88.107016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.107016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.107016 (E_RNA) where: Base-Base interactions energy: -37.280 where: short stacking energy: -22.499 Base-Backbone interact. energy: -0.202 local terms energy: -50.624977 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -12.017 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -1.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -236.173853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.173853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.173853 (E_RNA) where: Base-Base interactions energy: -156.792 where: short stacking energy: -82.791 Base-Backbone interact. energy: -0.008 local terms energy: -79.373555 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -230.388491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.388491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.388491 (E_RNA) where: Base-Base interactions energy: -154.163 where: short stacking energy: -64.043 Base-Backbone interact. energy: -0.448 local terms energy: -75.777418 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -15.202 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: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -223.514405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.514405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.514405 (E_RNA) where: Base-Base interactions energy: -142.155 where: short stacking energy: -66.244 Base-Backbone interact. energy: -1.011 local terms energy: -80.349010 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -219.524522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.524522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.524522 (E_RNA) where: Base-Base interactions energy: -146.676 where: short stacking energy: -68.708 Base-Backbone interact. energy: -0.045 local terms energy: -72.804337 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -218.735058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.735058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.735058 (E_RNA) where: Base-Base interactions energy: -150.278 where: short stacking energy: -70.106 Base-Backbone interact. energy: -0.072 local terms energy: -68.384713 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -11.088 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -18.627 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: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -157.195383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.195383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.195383 (E_RNA) where: Base-Base interactions energy: -94.474 where: short stacking energy: -44.910 Base-Backbone interact. energy: -0.868 local terms energy: -61.853866 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -12.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -187.071750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.071750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.071750 (E_RNA) where: Base-Base interactions energy: -123.412 where: short stacking energy: -65.939 Base-Backbone interact. energy: -0.131 local terms energy: -63.529055 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -8.872 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -18.883 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: 192 Temperature: 1.250000 Total energy: -154.174281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.174281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.174281 (E_RNA) where: Base-Base interactions energy: -91.548 where: short stacking energy: -43.948 Base-Backbone interact. energy: -0.735 local terms energy: -61.890719 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -9.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -149.022249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.022249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.022249 (E_RNA) where: Base-Base interactions energy: -91.959 where: short stacking energy: -48.687 Base-Backbone interact. energy: -0.628 local terms energy: -56.434880 where: bonds (distance) C4'-P energy: -8.604 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -8.990 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: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -88.092524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.092524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.092524 (E_RNA) where: Base-Base interactions energy: -38.887 where: short stacking energy: -37.886 Base-Backbone interact. energy: -0.083 local terms energy: -49.123194 where: bonds (distance) C4'-P energy: -10.256 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -6.415 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -11.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -240.725739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.725739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.725739 (E_RNA) where: Base-Base interactions energy: -158.389 where: short stacking energy: -68.158 Base-Backbone interact. energy: -0.884 local terms energy: -81.452560 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -19.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -229.906793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.906793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.906793 (E_RNA) where: Base-Base interactions energy: -153.691 where: short stacking energy: -66.651 Base-Backbone interact. energy: -0.092 local terms energy: -76.124219 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -6.935 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: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -216.667076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.667076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.667076 (E_RNA) where: Base-Base interactions energy: -141.621 where: short stacking energy: -60.202 Base-Backbone interact. energy: -0.011 local terms energy: -75.034617 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -16.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -230.557110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.557110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.557110 (E_RNA) where: Base-Base interactions energy: -158.519 where: short stacking energy: -72.438 Base-Backbone interact. energy: -0.423 local terms energy: -71.615365 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -212.700405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.700405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.700405 (E_RNA) where: Base-Base interactions energy: -138.480 where: short stacking energy: -66.450 Base-Backbone interact. energy: -0.023 local terms energy: -74.197285 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -7.578 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: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -189.983899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.983899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.983899 (E_RNA) where: Base-Base interactions energy: -114.211 where: short stacking energy: -50.699 Base-Backbone interact. energy: -0.058 local terms energy: -75.715135 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -15.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -148.199539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.199539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.199539 (E_RNA) where: Base-Base interactions energy: -94.038 where: short stacking energy: -42.169 Base-Backbone interact. energy: -0.074 local terms energy: -54.087716 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -11.102 flat angles C4'-P-C4' energy: -8.970 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -8.885 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: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -158.678982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.678982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.678982 (E_RNA) where: Base-Base interactions energy: -99.884 where: short stacking energy: -51.931 Base-Backbone interact. energy: -0.013 local terms energy: -58.781936 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -10.234 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -8.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -145.425723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.425723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.425723 (E_RNA) where: Base-Base interactions energy: -84.268 where: short stacking energy: -41.577 Base-Backbone interact. energy: -0.051 local terms energy: -61.106212 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -6.211 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: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -83.459464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.459464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.459464 (E_RNA) where: Base-Base interactions energy: -28.824 where: short stacking energy: -23.959 Base-Backbone interact. energy: -0.272 local terms energy: -54.363997 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: 0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -244.651530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.651530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.651530 (E_RNA) where: Base-Base interactions energy: -164.276 where: short stacking energy: -78.575 Base-Backbone interact. energy: -0.703 local terms energy: -79.672386 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -24.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -225.940719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.940719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.940719 (E_RNA) where: Base-Base interactions energy: -144.639 where: short stacking energy: -68.567 Base-Backbone interact. energy: -0.007 local terms energy: -81.294442 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -21.668 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: 194 Temperature: 1.000000 Total energy: -227.459992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.459992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.459992 (E_RNA) where: Base-Base interactions energy: -157.061 where: short stacking energy: -69.949 Base-Backbone interact. energy: -0.353 local terms energy: -70.046203 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -11.719 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -21.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -225.481559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.481559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.481559 (E_RNA) where: Base-Base interactions energy: -153.465 where: short stacking energy: -65.263 Base-Backbone interact. energy: 1.080 local terms energy: -73.096587 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -186.141316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.141316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.141316 (E_RNA) where: Base-Base interactions energy: -119.963 where: short stacking energy: -57.043 Base-Backbone interact. energy: -0.792 local terms energy: -65.385861 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -11.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -207.720560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.720560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.720560 (E_RNA) where: Base-Base interactions energy: -131.523 where: short stacking energy: -55.789 Base-Backbone interact. energy: -0.203 local terms energy: -75.994875 where: bonds (distance) C4'-P energy: -11.150 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -206.574702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.574702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.574702 (E_RNA) where: Base-Base interactions energy: -139.511 where: short stacking energy: -58.137 Base-Backbone interact. energy: -0.399 local terms energy: -66.664848 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -14.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -154.163636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.163636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.163636 (E_RNA) where: Base-Base interactions energy: -83.126 where: short stacking energy: -47.534 Base-Backbone interact. energy: -0.494 local terms energy: -70.543399 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -13.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -141.992314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.992314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.992314 (E_RNA) where: Base-Base interactions energy: -89.865 where: short stacking energy: -52.142 Base-Backbone interact. energy: -0.094 local terms energy: -52.033462 where: bonds (distance) C4'-P energy: -9.750 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -8.543 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: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -75.125996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.125996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.125996 (E_RNA) where: Base-Base interactions energy: -24.714 where: short stacking energy: -24.814 Base-Backbone interact. energy: -0.224 local terms energy: -50.187862 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -1.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -238.420430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.420430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.420430 (E_RNA) where: Base-Base interactions energy: -153.295 where: short stacking energy: -67.323 Base-Backbone interact. energy: -0.834 local terms energy: -84.290789 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -232.908775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.908775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.908775 (E_RNA) where: Base-Base interactions energy: -150.861 where: short stacking energy: -66.082 Base-Backbone interact. energy: -0.162 local terms energy: -81.886481 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -11.874 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: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -224.720439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.720439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.720439 (E_RNA) where: Base-Base interactions energy: -154.736 where: short stacking energy: -62.406 Base-Backbone interact. energy: -0.082 local terms energy: -69.902453 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -17.360 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: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -233.739486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.739486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.739486 (E_RNA) where: Base-Base interactions energy: -156.105 where: short stacking energy: -71.238 Base-Backbone interact. energy: 0.080 local terms energy: -77.714297 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -169.430909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.430909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.430909 (E_RNA) where: Base-Base interactions energy: -110.827 where: short stacking energy: -49.807 Base-Backbone interact. energy: 0.262 local terms energy: -58.865592 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -9.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -197.868987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.868987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.868987 (E_RNA) where: Base-Base interactions energy: -129.164 where: short stacking energy: -56.295 Base-Backbone interact. energy: 0.566 local terms energy: -69.270590 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -205.194738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.194738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.194738 (E_RNA) where: Base-Base interactions energy: -129.119 where: short stacking energy: -56.025 Base-Backbone interact. energy: -0.577 local terms energy: -75.498524 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -17.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -115.280047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.280047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.280047 (E_RNA) where: Base-Base interactions energy: -57.892 where: short stacking energy: -40.839 Base-Backbone interact. energy: 0.274 local terms energy: -57.662096 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -8.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -130.269322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.269322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.269322 (E_RNA) where: Base-Base interactions energy: -74.988 where: short stacking energy: -34.624 Base-Backbone interact. energy: -0.934 local terms energy: -54.347282 where: bonds (distance) C4'-P energy: -8.050 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -3.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -81.060309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.060309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.060309 (E_RNA) where: Base-Base interactions energy: -34.816 where: short stacking energy: -34.816 Base-Backbone interact. energy: -0.042 local terms energy: -46.202311 where: bonds (distance) C4'-P energy: -9.776 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -3.729 tors. eta vs tors. theta energy: -2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -233.617008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.617008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.617008 (E_RNA) where: Base-Base interactions energy: -153.916 where: short stacking energy: -71.562 Base-Backbone interact. energy: -0.001 local terms energy: -79.699701 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -238.791568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.791568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.791568 (E_RNA) where: Base-Base interactions energy: -160.559 where: short stacking energy: -73.646 Base-Backbone interact. energy: -1.644 local terms energy: -76.589145 where: bonds (distance) C4'-P energy: -11.239 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -212.620355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.620355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.620355 (E_RNA) where: Base-Base interactions energy: -130.899 where: short stacking energy: -63.099 Base-Backbone interact. energy: -0.877 local terms energy: -80.844522 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -221.711746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.711746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.711746 (E_RNA) where: Base-Base interactions energy: -149.790 where: short stacking energy: -62.826 Base-Backbone interact. energy: -0.100 local terms energy: -71.821087 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -217.758830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.758830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.758830 (E_RNA) where: Base-Base interactions energy: -142.472 where: short stacking energy: -64.187 Base-Backbone interact. energy: -0.004 local terms energy: -75.282840 where: bonds (distance) C4'-P energy: -10.412 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -174.293061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.293061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.293061 (E_RNA) where: Base-Base interactions energy: -107.278 where: short stacking energy: -53.975 Base-Backbone interact. energy: -1.644 local terms energy: -65.370447 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -13.670 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: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -216.577114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.577114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.577114 (E_RNA) where: Base-Base interactions energy: -148.240 where: short stacking energy: -67.843 Base-Backbone interact. energy: -0.162 local terms energy: -68.175278 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -11.636 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -17.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -119.957640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.957640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.957640 (E_RNA) where: Base-Base interactions energy: -66.529 where: short stacking energy: -37.080 Base-Backbone interact. energy: -0.205 local terms energy: -53.224422 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -4.556 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: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -89.296843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.296843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.296843 (E_RNA) where: Base-Base interactions energy: -30.658 where: short stacking energy: -25.921 Base-Backbone interact. energy: -1.624 local terms energy: -57.014825 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: 0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -103.109386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.109386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.109386 (E_RNA) where: Base-Base interactions energy: -44.509 where: short stacking energy: -35.460 Base-Backbone interact. energy: -0.177 local terms energy: -58.423144 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -2.209 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: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -230.548070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.548070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.548070 (E_RNA) where: Base-Base interactions energy: -149.906 where: short stacking energy: -69.055 Base-Backbone interact. energy: -0.004 local terms energy: -80.637493 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -247.499351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.499351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.499351 (E_RNA) where: Base-Base interactions energy: -164.050 where: short stacking energy: -65.799 Base-Backbone interact. energy: -0.081 local terms energy: -83.367814 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -226.765798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.765798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.765798 (E_RNA) where: Base-Base interactions energy: -149.513 where: short stacking energy: -66.057 Base-Backbone interact. energy: -0.177 local terms energy: -77.075650 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -213.499259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.499259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.499259 (E_RNA) where: Base-Base interactions energy: -140.042 where: short stacking energy: -71.227 Base-Backbone interact. energy: 0.542 local terms energy: -73.999212 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -204.261583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.261583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.261583 (E_RNA) where: Base-Base interactions energy: -127.128 where: short stacking energy: -62.031 Base-Backbone interact. energy: -0.194 local terms energy: -76.939673 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -208.683933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.683933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.683933 (E_RNA) where: Base-Base interactions energy: -134.493 where: short stacking energy: -57.221 Base-Backbone interact. energy: -0.085 local terms energy: -74.105509 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -199.808171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.808171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.808171 (E_RNA) where: Base-Base interactions energy: -127.456 where: short stacking energy: -57.199 Base-Backbone interact. energy: -0.172 local terms energy: -72.180471 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -19.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -86.973346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.973346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.973346 (E_RNA) where: Base-Base interactions energy: -35.620 where: short stacking energy: -35.620 Base-Backbone interact. energy: -0.268 local terms energy: -51.085453 where: bonds (distance) C4'-P energy: -9.062 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -12.050 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -5.790 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: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -91.015507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.015507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.015507 (E_RNA) where: Base-Base interactions energy: -31.140 where: short stacking energy: -30.770 Base-Backbone interact. energy: -0.204 local terms energy: -59.671969 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -11.887 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -85.272686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.272686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.272686 (E_RNA) where: Base-Base interactions energy: -34.744 where: short stacking energy: -32.167 Base-Backbone interact. energy: -0.111 local terms energy: -50.417781 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -11.913 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -4.288 tors. eta vs tors. theta energy: -2.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -234.753950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.753950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.753950 (E_RNA) where: Base-Base interactions energy: -150.310 where: short stacking energy: -73.054 Base-Backbone interact. energy: -0.213 local terms energy: -84.230942 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -231.480999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.480999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.480999 (E_RNA) where: Base-Base interactions energy: -150.332 where: short stacking energy: -66.491 Base-Backbone interact. energy: -0.015 local terms energy: -81.134182 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -19.936 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: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -226.942712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.942712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.942712 (E_RNA) where: Base-Base interactions energy: -147.696 where: short stacking energy: -64.950 Base-Backbone interact. energy: -0.101 local terms energy: -79.145702 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -20.789 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: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -218.423855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.423855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.423855 (E_RNA) where: Base-Base interactions energy: -142.857 where: short stacking energy: -67.712 Base-Backbone interact. energy: -0.264 local terms energy: -75.303034 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -9.846 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -21.333 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: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -191.681601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.681601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.681601 (E_RNA) where: Base-Base interactions energy: -124.110 where: short stacking energy: -67.522 Base-Backbone interact. energy: -0.057 local terms energy: -67.515115 where: bonds (distance) C4'-P energy: -8.409 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -18.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -194.999272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.999272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.999272 (E_RNA) where: Base-Base interactions energy: -123.551 where: short stacking energy: -57.208 Base-Backbone interact. energy: -0.046 local terms energy: -71.402510 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -13.490 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: 198 Temperature: 1.200000 Total energy: -192.933229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.933229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.933229 (E_RNA) where: Base-Base interactions energy: -124.026 where: short stacking energy: -64.535 Base-Backbone interact. energy: -0.418 local terms energy: -68.489415 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -13.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -103.315150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.315150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.315150 (E_RNA) where: Base-Base interactions energy: -39.263 where: short stacking energy: -37.343 Base-Backbone interact. energy: 0.475 local terms energy: -64.527230 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -8.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -87.423381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.423381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.423381 (E_RNA) where: Base-Base interactions energy: -25.181 where: short stacking energy: -22.989 Base-Backbone interact. energy: -0.238 local terms energy: -62.004284 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -80.164327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.164327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.164327 (E_RNA) where: Base-Base interactions energy: -36.550 where: short stacking energy: -35.934 Base-Backbone interact. energy: -0.103 local terms energy: -43.511940 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -7.670 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -2.438 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: 199 Temperature: 0.900000 Total energy: -228.853125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.853125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.853125 (E_RNA) where: Base-Base interactions energy: -142.005 where: short stacking energy: -71.538 Base-Backbone interact. energy: -0.633 local terms energy: -86.214793 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -232.461358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.461358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.461358 (E_RNA) where: Base-Base interactions energy: -159.167 where: short stacking energy: -72.944 Base-Backbone interact. energy: -0.191 local terms energy: -73.103966 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -241.907500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.907500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.907500 (E_RNA) where: Base-Base interactions energy: -169.459 where: short stacking energy: -73.516 Base-Backbone interact. energy: -0.043 local terms energy: -72.405141 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -216.689236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.689236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.689236 (E_RNA) where: Base-Base interactions energy: -140.994 where: short stacking energy: -68.509 Base-Backbone interact. energy: -0.017 local terms energy: -75.678165 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -208.227639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.227639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.227639 (E_RNA) where: Base-Base interactions energy: -130.639 where: short stacking energy: -65.845 Base-Backbone interact. energy: -0.035 local terms energy: -77.553524 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -17.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -192.286090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.286090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.286090 (E_RNA) where: Base-Base interactions energy: -127.583 where: short stacking energy: -55.775 Base-Backbone interact. energy: -0.124 local terms energy: -64.579316 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -11.133 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -10.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -180.642982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.642982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.642982 (E_RNA) where: Base-Base interactions energy: -115.606 where: short stacking energy: -59.523 Base-Backbone interact. energy: -0.048 local terms energy: -64.988587 where: bonds (distance) C4'-P energy: -8.715 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: -17.170 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: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -97.477072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.477072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.477072 (E_RNA) where: Base-Base interactions energy: -44.808 where: short stacking energy: -38.295 Base-Backbone interact. energy: -0.133 local terms energy: -52.536027 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -3.038 tors. eta vs tors. theta energy: -5.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -88.872769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.872769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.872769 (E_RNA) where: Base-Base interactions energy: -33.381 where: short stacking energy: -33.381 Base-Backbone interact. energy: -0.040 local terms energy: -55.451427 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -2.584 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: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -76.735974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.735974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.735974 (E_RNA) where: Base-Base interactions energy: -29.870 where: short stacking energy: -29.189 Base-Backbone interact. energy: -0.226 local terms energy: -46.640134 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -8.988 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: 1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -236.206273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.206273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.206273 (E_RNA) where: Base-Base interactions energy: -153.034 where: short stacking energy: -74.046 Base-Backbone interact. energy: -0.206 local terms energy: -82.966728 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -227.331996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.331996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.331996 (E_RNA) where: Base-Base interactions energy: -153.985 where: short stacking energy: -71.686 Base-Backbone interact. energy: 0.524 local terms energy: -73.870381 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -7.395 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: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -213.236645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.236645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.236645 (E_RNA) where: Base-Base interactions energy: -136.333 where: short stacking energy: -68.650 Base-Backbone interact. energy: 1.230 local terms energy: -78.133646 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -229.632887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.632887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.632887 (E_RNA) where: Base-Base interactions energy: -155.452 where: short stacking energy: -71.725 Base-Backbone interact. energy: -0.131 local terms energy: -74.050300 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -18.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -214.898866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.898866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.898866 (E_RNA) where: Base-Base interactions energy: -137.249 where: short stacking energy: -67.883 Base-Backbone interact. energy: -0.000 local terms energy: -77.649852 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -19.183 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: 200 Temperature: 1.150000 Total energy: -158.232087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.232087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.232087 (E_RNA) where: Base-Base interactions energy: -89.715 where: short stacking energy: -57.568 Base-Backbone interact. energy: -0.175 local terms energy: -68.342540 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -9.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -168.009455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.009455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.009455 (E_RNA) where: Base-Base interactions energy: -103.333 where: short stacking energy: -52.934 Base-Backbone interact. energy: -0.105 local terms energy: -64.571037 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -12.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -90.030928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.030928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.030928 (E_RNA) where: Base-Base interactions energy: -44.154 where: short stacking energy: -28.061 Base-Backbone interact. energy: -0.357 local terms energy: -45.519821 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -11.940 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -89.998724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.998724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.998724 (E_RNA) where: Base-Base interactions energy: -42.350 where: short stacking energy: -25.669 Base-Backbone interact. energy: 4.985 local terms energy: -52.633747 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -0.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -78.468221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.468221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.468221 (E_RNA) where: Base-Base interactions energy: -33.306 where: short stacking energy: -30.650 Base-Backbone interact. energy: 0.081 local terms energy: -45.243628 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -11.068 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -1.180 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: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -239.131321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.131321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.131321 (E_RNA) where: Base-Base interactions energy: -158.433 where: short stacking energy: -74.450 Base-Backbone interact. energy: -0.702 local terms energy: -79.996622 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -12.954 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: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -217.563252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.563252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.563252 (E_RNA) where: Base-Base interactions energy: -141.438 where: short stacking energy: -68.731 Base-Backbone interact. energy: -0.041 local terms energy: -76.084641 where: bonds (distance) C4'-P energy: -10.483 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -19.425 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: 201 Temperature: 1.000000 Total energy: -226.328734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.328734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.328734 (E_RNA) where: Base-Base interactions energy: -144.143 where: short stacking energy: -72.488 Base-Backbone interact. energy: -0.337 local terms energy: -81.849226 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -212.630396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.630396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.630396 (E_RNA) where: Base-Base interactions energy: -133.567 where: short stacking energy: -73.577 Base-Backbone interact. energy: -0.025 local terms energy: -79.039123 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -20.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -212.469779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.469779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.469779 (E_RNA) where: Base-Base interactions energy: -145.086 where: short stacking energy: -73.024 Base-Backbone interact. energy: -0.005 local terms energy: -67.378349 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -11.763 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -9.711 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: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -179.657648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.657648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.657648 (E_RNA) where: Base-Base interactions energy: -117.258 where: short stacking energy: -57.887 Base-Backbone interact. energy: -0.346 local terms energy: -62.053485 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -7.797 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -12.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -141.797821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.797821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.797821 (E_RNA) where: Base-Base interactions energy: -90.720 where: short stacking energy: -40.657 Base-Backbone interact. energy: 0.537 local terms energy: -51.614615 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -10.331 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -95.288618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.288618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.288618 (E_RNA) where: Base-Base interactions energy: -37.211 where: short stacking energy: -35.042 Base-Backbone interact. energy: 1.178 local terms energy: -59.255539 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -5.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -105.476677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.476677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.476677 (E_RNA) where: Base-Base interactions energy: -62.470 where: short stacking energy: -25.459 Base-Backbone interact. energy: -0.314 local terms energy: -42.692910 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -10.173 flat angles C4'-P-C4' energy: -11.185 flat angles P-C4'-P energy: -1.149 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -72.452928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.452928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.452928 (E_RNA) where: Base-Base interactions energy: -26.649 where: short stacking energy: -27.649 Base-Backbone interact. energy: 0.538 local terms energy: -46.341473 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -12.727 flat angles C4'-P-C4' energy: -8.273 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -233.798946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.798946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.798946 (E_RNA) where: Base-Base interactions energy: -151.988 where: short stacking energy: -74.311 Base-Backbone interact. energy: -0.857 local terms energy: -80.954138 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -230.129184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.129184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.129184 (E_RNA) where: Base-Base interactions energy: -153.608 where: short stacking energy: -74.645 Base-Backbone interact. energy: -0.154 local terms energy: -76.367268 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -10.789 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: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -234.292153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.292153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.292153 (E_RNA) where: Base-Base interactions energy: -148.656 where: short stacking energy: -68.574 Base-Backbone interact. energy: -0.615 local terms energy: -85.021238 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -20.297 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: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -222.333459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.333459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.333459 (E_RNA) where: Base-Base interactions energy: -136.811 where: short stacking energy: -65.903 Base-Backbone interact. energy: -0.389 local terms energy: -85.133219 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -219.470252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.470252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.470252 (E_RNA) where: Base-Base interactions energy: -143.418 where: short stacking energy: -62.613 Base-Backbone interact. energy: -0.042 local terms energy: -76.010655 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -189.499336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.499336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.499336 (E_RNA) where: Base-Base interactions energy: -125.303 where: short stacking energy: -55.484 Base-Backbone interact. energy: -0.460 local terms energy: -63.736551 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -4.032 tors. eta vs tors. theta energy: -15.420 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: 202 Temperature: 1.200000 Total energy: -104.090683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.090683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.090683 (E_RNA) where: Base-Base interactions energy: -48.069 where: short stacking energy: -39.240 Base-Backbone interact. energy: -0.924 local terms energy: -55.097558 where: bonds (distance) C4'-P energy: -8.703 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -0.223 tors. eta vs tors. theta energy: -10.696 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: 202 Temperature: 1.250000 Total energy: -88.021004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.021004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.021004 (E_RNA) where: Base-Base interactions energy: -33.901 where: short stacking energy: -33.901 Base-Backbone interact. energy: -0.066 local terms energy: -54.054447 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: 3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -96.704564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.704564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.704564 (E_RNA) where: Base-Base interactions energy: -36.747 where: short stacking energy: -36.747 Base-Backbone interact. energy: -0.269 local terms energy: -59.689075 where: bonds (distance) C4'-P energy: -9.078 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -7.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -93.690472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.690472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.690472 (E_RNA) where: Base-Base interactions energy: -40.878 where: short stacking energy: -30.355 Base-Backbone interact. energy: -1.429 local terms energy: -51.383104 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -4.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -231.520149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.520149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.520149 (E_RNA) where: Base-Base interactions energy: -147.520 where: short stacking energy: -74.458 Base-Backbone interact. energy: -0.900 local terms energy: -83.099864 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -13.933 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: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -232.228172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.228172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.228172 (E_RNA) where: Base-Base interactions energy: -151.405 where: short stacking energy: -68.123 Base-Backbone interact. energy: -0.001 local terms energy: -80.822526 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -221.352958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.352958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.352958 (E_RNA) where: Base-Base interactions energy: -146.988 where: short stacking energy: -61.020 Base-Backbone interact. energy: -1.232 local terms energy: -73.132599 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -18.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -205.976478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.976478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.976478 (E_RNA) where: Base-Base interactions energy: -141.521 where: short stacking energy: -67.855 Base-Backbone interact. energy: 1.074 local terms energy: -65.529782 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -9.438 flat angles P-C4'-P energy: -5.273 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -217.462331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.462331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.462331 (E_RNA) where: Base-Base interactions energy: -142.601 where: short stacking energy: -66.888 Base-Backbone interact. energy: -0.097 local terms energy: -74.764299 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -8.762 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: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -175.040451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.040451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.040451 (E_RNA) where: Base-Base interactions energy: -107.053 where: short stacking energy: -55.288 Base-Backbone interact. energy: -0.200 local terms energy: -67.786949 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -14.312 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: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -104.864582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.864582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.864582 (E_RNA) where: Base-Base interactions energy: -50.233 where: short stacking energy: -47.595 Base-Backbone interact. energy: -0.032 local terms energy: -54.599833 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -1.615 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: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -97.147849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.147849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.147849 (E_RNA) where: Base-Base interactions energy: -35.165 where: short stacking energy: -33.307 Base-Backbone interact. energy: -0.126 local terms energy: -61.856440 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -82.061373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.061373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.061373 (E_RNA) where: Base-Base interactions energy: -33.490 where: short stacking energy: -33.490 Base-Backbone interact. energy: -0.053 local terms energy: -48.518227 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -8.112 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -5.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -80.322207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.322207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.322207 (E_RNA) where: Base-Base interactions energy: -30.982 where: short stacking energy: -30.182 Base-Backbone interact. energy: 0.025 local terms energy: -49.364962 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -7.240 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -233.653844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.653844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.653844 (E_RNA) where: Base-Base interactions energy: -153.089 where: short stacking energy: -80.966 Base-Backbone interact. energy: -0.005 local terms energy: -80.559717 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -21.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -227.464362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.464362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.464362 (E_RNA) where: Base-Base interactions energy: -148.510 where: short stacking energy: -69.641 Base-Backbone interact. energy: -0.001 local terms energy: -78.953658 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -21.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -226.565858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.565858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.565858 (E_RNA) where: Base-Base interactions energy: -152.542 where: short stacking energy: -61.028 Base-Backbone interact. energy: -0.674 local terms energy: -73.349003 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -18.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -228.153706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.153706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.153706 (E_RNA) where: Base-Base interactions energy: -153.234 where: short stacking energy: -65.393 Base-Backbone interact. energy: -0.951 local terms energy: -73.968479 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -201.923492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.923492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.923492 (E_RNA) where: Base-Base interactions energy: -124.957 where: short stacking energy: -64.368 Base-Backbone interact. energy: -0.263 local terms energy: -76.703576 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -203.612313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.612313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.612313 (E_RNA) where: Base-Base interactions energy: -136.265 where: short stacking energy: -61.951 Base-Backbone interact. energy: -0.084 local terms energy: -67.263079 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -11.288 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -108.474945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.474945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.474945 (E_RNA) where: Base-Base interactions energy: -52.807 where: short stacking energy: -35.729 Base-Backbone interact. energy: -0.784 local terms energy: -54.883731 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -84.891015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.891015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.891015 (E_RNA) where: Base-Base interactions energy: -31.171 where: short stacking energy: -31.171 Base-Backbone interact. energy: -0.220 local terms energy: -53.499728 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -91.665596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.665596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.665596 (E_RNA) where: Base-Base interactions energy: -38.496 where: short stacking energy: -30.564 Base-Backbone interact. energy: -0.065 local terms energy: -53.104035 where: bonds (distance) C4'-P energy: -10.512 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -86.912351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.912351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.912351 (E_RNA) where: Base-Base interactions energy: -32.235 where: short stacking energy: -29.570 Base-Backbone interact. energy: -0.384 local terms energy: -54.293374 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -5.329 tors. eta vs tors. theta energy: -3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -230.618315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.618315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.618315 (E_RNA) where: Base-Base interactions energy: -148.961 where: short stacking energy: -78.049 Base-Backbone interact. energy: -0.580 local terms energy: -81.077830 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -240.109130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.109130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.109130 (E_RNA) where: Base-Base interactions energy: -157.896 where: short stacking energy: -67.158 Base-Backbone interact. energy: -0.044 local terms energy: -82.169537 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -21.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -225.665464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.665464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.665464 (E_RNA) where: Base-Base interactions energy: -146.580 where: short stacking energy: -65.851 Base-Backbone interact. energy: -0.002 local terms energy: -79.083109 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -20.741 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: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -233.331116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.331116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.331116 (E_RNA) where: Base-Base interactions energy: -155.786 where: short stacking energy: -69.283 Base-Backbone interact. energy: 0.531 local terms energy: -78.076371 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -11.154 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -194.140323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.140323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.140323 (E_RNA) where: Base-Base interactions energy: -124.773 where: short stacking energy: -60.822 Base-Backbone interact. energy: -0.222 local terms energy: -69.145880 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -14.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -210.407626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.407626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.407626 (E_RNA) where: Base-Base interactions energy: -138.673 where: short stacking energy: -70.491 Base-Backbone interact. energy: -0.643 local terms energy: -71.091946 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -99.552287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.552287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.552287 (E_RNA) where: Base-Base interactions energy: -38.491 where: short stacking energy: -38.491 Base-Backbone interact. energy: -0.080 local terms energy: -60.981301 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -9.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -103.531783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.531783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.531783 (E_RNA) where: Base-Base interactions energy: -48.722 where: short stacking energy: -29.707 Base-Backbone interact. energy: -0.302 local terms energy: -54.507467 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -0.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -98.482893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.482893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.482893 (E_RNA) where: Base-Base interactions energy: -43.713 where: short stacking energy: -37.587 Base-Backbone interact. energy: -0.242 local terms energy: -54.528055 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -6.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -85.689068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.689068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.689068 (E_RNA) where: Base-Base interactions energy: -34.598 where: short stacking energy: -32.703 Base-Backbone interact. energy: -0.006 local terms energy: -51.084653 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -10.903 flat angles P-C4'-P energy: -4.735 tors. eta vs tors. theta energy: -1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -248.710658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.710658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.710658 (E_RNA) where: Base-Base interactions energy: -165.524 where: short stacking energy: -76.398 Base-Backbone interact. energy: -0.034 local terms energy: -83.152725 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -229.959528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.959528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.959528 (E_RNA) where: Base-Base interactions energy: -143.532 where: short stacking energy: -72.671 Base-Backbone interact. energy: -0.004 local terms energy: -86.423673 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -238.962077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.962077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.962077 (E_RNA) where: Base-Base interactions energy: -159.796 where: short stacking energy: -68.655 Base-Backbone interact. energy: -0.624 local terms energy: -78.542211 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -13.015 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: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -213.379485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.379485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.379485 (E_RNA) where: Base-Base interactions energy: -139.822 where: short stacking energy: -53.114 Base-Backbone interact. energy: -0.043 local terms energy: -73.514358 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -12.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -199.713383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.713383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.713383 (E_RNA) where: Base-Base interactions energy: -129.785 where: short stacking energy: -62.764 Base-Backbone interact. energy: -0.034 local terms energy: -69.894262 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -200.977487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.977487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.977487 (E_RNA) where: Base-Base interactions energy: -130.497 where: short stacking energy: -59.615 Base-Backbone interact. energy: -0.569 local terms energy: -69.911396 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -12.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -93.158497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.158497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.158497 (E_RNA) where: Base-Base interactions energy: -46.511 where: short stacking energy: -24.944 Base-Backbone interact. energy: 1.484 local terms energy: -48.130851 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: 3.756 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: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -91.939449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.939449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.939449 (E_RNA) where: Base-Base interactions energy: -34.359 where: short stacking energy: -34.359 Base-Backbone interact. energy: -0.100 local terms energy: -57.480214 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -10.084 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -87.922516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.922516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.922516 (E_RNA) where: Base-Base interactions energy: -43.076 where: short stacking energy: -30.271 Base-Backbone interact. energy: -0.366 local terms energy: -44.480397 where: bonds (distance) C4'-P energy: -11.149 bonds (distance) P-C4' energy: -7.090 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -95.401132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.401132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.401132 (E_RNA) where: Base-Base interactions energy: -44.994 where: short stacking energy: -30.145 Base-Backbone interact. energy: -0.288 local terms energy: -50.119122 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -12.674 flat angles C4'-P-C4' energy: -6.717 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -7.251 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: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -244.879222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.879222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.879222 (E_RNA) where: Base-Base interactions energy: -157.824 where: short stacking energy: -71.124 Base-Backbone interact. energy: -0.715 local terms energy: -86.340338 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -223.310684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.310684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.310684 (E_RNA) where: Base-Base interactions energy: -140.255 where: short stacking energy: -66.493 Base-Backbone interact. energy: -0.002 local terms energy: -83.054183 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -215.233471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.233471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.233471 (E_RNA) where: Base-Base interactions energy: -136.833 where: short stacking energy: -63.123 Base-Backbone interact. energy: -0.221 local terms energy: -78.179752 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -225.308876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.308876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.308876 (E_RNA) where: Base-Base interactions energy: -149.283 where: short stacking energy: -68.097 Base-Backbone interact. energy: -0.001 local terms energy: -76.025152 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -11.498 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -22.571 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: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -200.718026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.718026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.718026 (E_RNA) where: Base-Base interactions energy: -124.944 where: short stacking energy: -66.503 Base-Backbone interact. energy: -0.705 local terms energy: -75.069994 where: bonds (distance) C4'-P energy: -9.936 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -194.015468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.015468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.015468 (E_RNA) where: Base-Base interactions energy: -122.691 where: short stacking energy: -49.169 Base-Backbone interact. energy: -0.097 local terms energy: -71.227965 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -97.401300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.401300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.401300 (E_RNA) where: Base-Base interactions energy: -44.394 where: short stacking energy: -38.940 Base-Backbone interact. energy: -0.316 local terms energy: -52.691518 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -10.117 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -101.772366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.772366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.772366 (E_RNA) where: Base-Base interactions energy: -42.717 where: short stacking energy: -34.196 Base-Backbone interact. energy: 0.898 local terms energy: -59.953279 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -92.334501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.334501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.334501 (E_RNA) where: Base-Base interactions energy: -38.808 where: short stacking energy: -36.941 Base-Backbone interact. energy: -1.175 local terms energy: -52.350877 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -12.522 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -89.397167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.397167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.397167 (E_RNA) where: Base-Base interactions energy: -37.118 where: short stacking energy: -33.921 Base-Backbone interact. energy: -0.327 local terms energy: -51.952154 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -12.211 flat angles C4'-P-C4' energy: -10.257 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -7.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -243.043869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.043869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.043869 (E_RNA) where: Base-Base interactions energy: -161.896 where: short stacking energy: -72.699 Base-Backbone interact. energy: -1.482 local terms energy: -79.665619 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -234.347486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.347486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.347486 (E_RNA) where: Base-Base interactions energy: -150.568 where: short stacking energy: -77.290 Base-Backbone interact. energy: -0.060 local terms energy: -83.719540 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -11.878 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: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -245.175188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.175188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.175188 (E_RNA) where: Base-Base interactions energy: -157.539 where: short stacking energy: -70.490 Base-Backbone interact. energy: -0.001 local terms energy: -87.635110 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -11.304 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: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -215.485043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.485043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.485043 (E_RNA) where: Base-Base interactions energy: -141.293 where: short stacking energy: -65.813 Base-Backbone interact. energy: -0.001 local terms energy: -74.190771 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -15.217 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: 208 Temperature: 1.100000 Total energy: -224.566476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.566476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.566476 (E_RNA) where: Base-Base interactions energy: -147.948 where: short stacking energy: -66.491 Base-Backbone interact. energy: -0.100 local terms energy: -76.518557 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -21.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -193.733583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.733583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.733583 (E_RNA) where: Base-Base interactions energy: -125.684 where: short stacking energy: -63.801 Base-Backbone interact. energy: -0.058 local terms energy: -67.991367 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -4.640 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -99.420031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.420031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.420031 (E_RNA) where: Base-Base interactions energy: -42.040 where: short stacking energy: -35.055 Base-Backbone interact. energy: -0.000 local terms energy: -57.379942 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -12.068 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -8.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -108.921022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.921022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.921022 (E_RNA) where: Base-Base interactions energy: -43.288 where: short stacking energy: -43.288 Base-Backbone interact. energy: -0.147 local terms energy: -65.485687 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -1.881 tors. eta vs tors. theta energy: -17.312 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: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -84.324873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.324873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.324873 (E_RNA) where: Base-Base interactions energy: -25.894 where: short stacking energy: -25.662 Base-Backbone interact. energy: -0.227 local terms energy: -58.203765 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -4.248 tors. eta vs tors. theta energy: -3.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -79.445667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.445667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.445667 (E_RNA) where: Base-Base interactions energy: -30.403 where: short stacking energy: -24.255 Base-Backbone interact. energy: -1.371 local terms energy: -47.671987 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -10.939 flat angles P-C4'-P energy: -4.957 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -247.055812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.055812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.055812 (E_RNA) where: Base-Base interactions energy: -164.659 where: short stacking energy: -73.943 Base-Backbone interact. energy: -0.918 local terms energy: -81.478005 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -11.594 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: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -237.411063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.411063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.411063 (E_RNA) where: Base-Base interactions energy: -154.172 where: short stacking energy: -64.689 Base-Backbone interact. energy: -0.179 local terms energy: -83.059350 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -228.583370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.583370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.583370 (E_RNA) where: Base-Base interactions energy: -143.197 where: short stacking energy: -66.234 Base-Backbone interact. energy: -0.840 local terms energy: -84.546417 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -225.277324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.277324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.277324 (E_RNA) where: Base-Base interactions energy: -154.858 where: short stacking energy: -68.967 Base-Backbone interact. energy: -0.100 local terms energy: -70.318812 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -11.625 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -17.556 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: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -201.295683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.295683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.295683 (E_RNA) where: Base-Base interactions energy: -132.050 where: short stacking energy: -61.749 Base-Backbone interact. energy: -0.031 local terms energy: -69.214555 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -191.722917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.722917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.722917 (E_RNA) where: Base-Base interactions energy: -117.623 where: short stacking energy: -49.396 Base-Backbone interact. energy: 0.121 local terms energy: -74.221124 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -111.526309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.526309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.526309 (E_RNA) where: Base-Base interactions energy: -50.703 where: short stacking energy: -43.096 Base-Backbone interact. energy: -0.000 local terms energy: -60.823061 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -10.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -96.370938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.370938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.370938 (E_RNA) where: Base-Base interactions energy: -36.677 where: short stacking energy: -33.514 Base-Backbone interact. energy: 0.611 local terms energy: -60.305348 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -9.445 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -8.617 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: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -86.998552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.998552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.998552 (E_RNA) where: Base-Base interactions energy: -27.977 where: short stacking energy: -24.636 Base-Backbone interact. energy: -1.571 local terms energy: -57.450027 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -3.862 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: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -75.857822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.857822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.857822 (E_RNA) where: Base-Base interactions energy: -29.100 where: short stacking energy: -19.488 Base-Backbone interact. energy: 0.023 local terms energy: -46.780521 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -10.255 flat angles C4'-P-C4' energy: -8.312 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: 0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -247.886159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.886159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.886159 (E_RNA) where: Base-Base interactions energy: -162.768 where: short stacking energy: -64.734 Base-Backbone interact. energy: -0.647 local terms energy: -84.471469 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -234.889700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.889700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.889700 (E_RNA) where: Base-Base interactions energy: -159.402 where: short stacking energy: -72.160 Base-Backbone interact. energy: -0.077 local terms energy: -75.411375 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -19.820 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: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -223.944700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.944700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.944700 (E_RNA) where: Base-Base interactions energy: -148.704 where: short stacking energy: -68.569 Base-Backbone interact. energy: -0.001 local terms energy: -75.238787 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -229.277831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.277831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.277831 (E_RNA) where: Base-Base interactions energy: -145.189 where: short stacking energy: -62.758 Base-Backbone interact. energy: -0.015 local terms energy: -84.074437 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -20.318 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: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -214.575109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.575109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.575109 (E_RNA) where: Base-Base interactions energy: -145.185 where: short stacking energy: -68.426 Base-Backbone interact. energy: -0.061 local terms energy: -69.329691 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -209.297128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.297128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.297128 (E_RNA) where: Base-Base interactions energy: -135.992 where: short stacking energy: -68.000 Base-Backbone interact. energy: -0.185 local terms energy: -73.120142 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -11.653 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -98.127674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.127674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.127674 (E_RNA) where: Base-Base interactions energy: -45.334 where: short stacking energy: -37.507 Base-Backbone interact. energy: -0.102 local terms energy: -52.691416 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -2.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -94.508562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.508562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.508562 (E_RNA) where: Base-Base interactions energy: -37.175 where: short stacking energy: -32.602 Base-Backbone interact. energy: -0.115 local terms energy: -57.219125 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -5.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -90.134466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.134466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.134466 (E_RNA) where: Base-Base interactions energy: -32.688 where: short stacking energy: -32.688 Base-Backbone interact. energy: -0.046 local terms energy: -57.400880 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -10.523 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -3.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -73.913599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.913599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.913599 (E_RNA) where: Base-Base interactions energy: -25.492 where: short stacking energy: -23.300 Base-Backbone interact. energy: -0.168 local terms energy: -48.253490 where: bonds (distance) C4'-P energy: -9.250 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -4.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -241.746196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.746196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.746196 (E_RNA) where: Base-Base interactions energy: -164.191 where: short stacking energy: -72.172 Base-Backbone interact. energy: -0.121 local terms energy: -77.433888 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -230.390595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.390595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.390595 (E_RNA) where: Base-Base interactions energy: -151.987 where: short stacking energy: -67.222 Base-Backbone interact. energy: -0.048 local terms energy: -78.355378 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -13.747 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: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -221.724905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.724905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.724905 (E_RNA) where: Base-Base interactions energy: -141.931 where: short stacking energy: -66.263 Base-Backbone interact. energy: -0.507 local terms energy: -79.287355 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -218.945342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.945342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.945342 (E_RNA) where: Base-Base interactions energy: -140.676 where: short stacking energy: -65.435 Base-Backbone interact. energy: -0.080 local terms energy: -78.189257 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -198.111253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.111253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.111253 (E_RNA) where: Base-Base interactions energy: -129.207 where: short stacking energy: -64.837 Base-Backbone interact. energy: -0.019 local terms energy: -68.884845 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -17.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -198.724593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.724593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.724593 (E_RNA) where: Base-Base interactions energy: -129.729 where: short stacking energy: -57.567 Base-Backbone interact. energy: -0.052 local terms energy: -68.943847 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -15.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -94.832925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.832925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.832925 (E_RNA) where: Base-Base interactions energy: -35.858 where: short stacking energy: -28.238 Base-Backbone interact. energy: -1.238 local terms energy: -57.736182 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -1.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -87.243000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.243000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.243000 (E_RNA) where: Base-Base interactions energy: -25.240 where: short stacking energy: -24.357 Base-Backbone interact. energy: -0.606 local terms energy: -61.396815 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -1.212 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: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -81.528215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.528215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.528215 (E_RNA) where: Base-Base interactions energy: -31.589 where: short stacking energy: -31.589 Base-Backbone interact. energy: 0.021 local terms energy: -49.959801 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -6.998 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: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -81.143646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.143646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.143646 (E_RNA) where: Base-Base interactions energy: -38.060 where: short stacking energy: -19.113 Base-Backbone interact. energy: 0.085 local terms energy: -43.168209 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -6.634 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: 2.854 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: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -240.699609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.699609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.699609 (E_RNA) where: Base-Base interactions energy: -157.584 where: short stacking energy: -71.350 Base-Backbone interact. energy: -0.869 local terms energy: -82.246765 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -221.665933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.665933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.665933 (E_RNA) where: Base-Base interactions energy: -144.673 where: short stacking energy: -55.231 Base-Backbone interact. energy: -0.572 local terms energy: -76.421238 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -16.573 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: 212 Temperature: 1.000000 Total energy: -226.403287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.403287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.403287 (E_RNA) where: Base-Base interactions energy: -146.446 where: short stacking energy: -73.934 Base-Backbone interact. energy: -0.448 local terms energy: -79.509968 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -10.631 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: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -221.609411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.609411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.609411 (E_RNA) where: Base-Base interactions energy: -152.736 where: short stacking energy: -75.477 Base-Backbone interact. energy: -0.329 local terms energy: -68.543985 where: bonds (distance) C4'-P energy: -8.664 bonds (distance) P-C4' energy: -10.495 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -22.646 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: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -189.926704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.926704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.926704 (E_RNA) where: Base-Base interactions energy: -127.341 where: short stacking energy: -61.229 Base-Backbone interact. energy: -0.021 local terms energy: -62.564444 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -14.051 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: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -200.181149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.181149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.181149 (E_RNA) where: Base-Base interactions energy: -130.438 where: short stacking energy: -52.641 Base-Backbone interact. energy: -0.234 local terms energy: -69.509643 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -12.818 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: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -99.758482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.758482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.758482 (E_RNA) where: Base-Base interactions energy: -40.173 where: short stacking energy: -37.514 Base-Backbone interact. energy: -0.351 local terms energy: -59.234554 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -9.783 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: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -94.197797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.197797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.197797 (E_RNA) where: Base-Base interactions energy: -43.116 where: short stacking energy: -33.649 Base-Backbone interact. energy: -0.578 local terms energy: -50.503929 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -12.054 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: 0.146 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: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -82.386931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.386931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.386931 (E_RNA) where: Base-Base interactions energy: -36.555 where: short stacking energy: -29.135 Base-Backbone interact. energy: -0.233 local terms energy: -45.599241 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -11.368 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: 2.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -84.882059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.882059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.882059 (E_RNA) where: Base-Base interactions energy: -32.411 where: short stacking energy: -32.411 Base-Backbone interact. energy: -0.849 local terms energy: -51.622446 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -2.094 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: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -243.118796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.118796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.118796 (E_RNA) where: Base-Base interactions energy: -162.015 where: short stacking energy: -67.601 Base-Backbone interact. energy: -1.071 local terms energy: -80.032259 where: bonds (distance) C4'-P energy: -10.318 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -229.218322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.218322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.218322 (E_RNA) where: Base-Base interactions energy: -150.839 where: short stacking energy: -66.951 Base-Backbone interact. energy: 0.435 local terms energy: -78.813646 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -19.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -226.263230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.263230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.263230 (E_RNA) where: Base-Base interactions energy: -149.409 where: short stacking energy: -69.457 Base-Backbone interact. energy: -0.586 local terms energy: -76.267998 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -225.741116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.741116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.741116 (E_RNA) where: Base-Base interactions energy: -153.471 where: short stacking energy: -75.747 Base-Backbone interact. energy: -0.001 local terms energy: -72.269276 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -206.174431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.174431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.174431 (E_RNA) where: Base-Base interactions energy: -139.056 where: short stacking energy: -74.055 Base-Backbone interact. energy: -0.046 local terms energy: -67.072866 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -11.116 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -7.572 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: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -209.119482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.119482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.119482 (E_RNA) where: Base-Base interactions energy: -136.085 where: short stacking energy: -55.328 Base-Backbone interact. energy: -0.071 local terms energy: -72.963147 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -15.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -89.315539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.315539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.315539 (E_RNA) where: Base-Base interactions energy: -34.452 where: short stacking energy: -34.452 Base-Backbone interact. energy: -0.118 local terms energy: -54.745226 where: bonds (distance) C4'-P energy: -9.357 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -5.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -98.339956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.339956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.339956 (E_RNA) where: Base-Base interactions energy: -46.305 where: short stacking energy: -43.843 Base-Backbone interact. energy: -0.005 local terms energy: -52.030089 where: bonds (distance) C4'-P energy: -10.897 bonds (distance) P-C4' energy: -10.393 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -11.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -87.699044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.699044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.699044 (E_RNA) where: Base-Base interactions energy: -26.339 where: short stacking energy: -26.180 Base-Backbone interact. energy: -0.434 local terms energy: -60.926152 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -6.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -97.514431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.514431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.514431 (E_RNA) where: Base-Base interactions energy: -45.350 where: short stacking energy: -27.487 Base-Backbone interact. energy: 0.691 local terms energy: -52.856088 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -8.068 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: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -240.431053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.431053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.431053 (E_RNA) where: Base-Base interactions energy: -161.922 where: short stacking energy: -71.302 Base-Backbone interact. energy: 2.171 local terms energy: -80.679999 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -229.391148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.391148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.391148 (E_RNA) where: Base-Base interactions energy: -149.404 where: short stacking energy: -64.098 Base-Backbone interact. energy: -0.001 local terms energy: -79.986243 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -11.113 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: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -237.675196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.675196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.675196 (E_RNA) where: Base-Base interactions energy: -156.013 where: short stacking energy: -75.936 Base-Backbone interact. energy: -0.034 local terms energy: -81.628282 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -215.308046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.308046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.308046 (E_RNA) where: Base-Base interactions energy: -146.865 where: short stacking energy: -65.006 Base-Backbone interact. energy: -0.011 local terms energy: -68.431889 where: bonds (distance) C4'-P energy: -7.593 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -19.772 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: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -221.852170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.852170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.852170 (E_RNA) where: Base-Base interactions energy: -148.988 where: short stacking energy: -69.645 Base-Backbone interact. energy: -0.019 local terms energy: -72.844972 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -10.532 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -23.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -204.711058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.711058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.711058 (E_RNA) where: Base-Base interactions energy: -130.840 where: short stacking energy: -66.370 Base-Backbone interact. energy: -1.796 local terms energy: -72.074385 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -12.375 flat angles C4'-P-C4' energy: -13.010 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -99.955969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.955969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.955969 (E_RNA) where: Base-Base interactions energy: -37.709 where: short stacking energy: -37.709 Base-Backbone interact. energy: -0.086 local terms energy: -62.160509 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -6.246 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: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -93.231213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.231213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.231213 (E_RNA) where: Base-Base interactions energy: -34.969 where: short stacking energy: -29.567 Base-Backbone interact. energy: -0.003 local terms energy: -58.258301 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -12.280 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -8.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -92.815797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.815797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.815797 (E_RNA) where: Base-Base interactions energy: -36.646 where: short stacking energy: -35.694 Base-Backbone interact. energy: -0.461 local terms energy: -55.708791 where: bonds (distance) C4'-P energy: -10.875 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -7.248 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: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -86.792828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.792828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.792828 (E_RNA) where: Base-Base interactions energy: -35.889 where: short stacking energy: -35.374 Base-Backbone interact. energy: -0.105 local terms energy: -50.799177 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -8.894 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -240.095481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.095481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.095481 (E_RNA) where: Base-Base interactions energy: -163.192 where: short stacking energy: -69.436 Base-Backbone interact. energy: 0.047 local terms energy: -76.950761 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -17.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -227.145335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.145335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.145335 (E_RNA) where: Base-Base interactions energy: -146.653 where: short stacking energy: -70.933 Base-Backbone interact. energy: -0.586 local terms energy: -79.905663 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -224.722849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.722849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.722849 (E_RNA) where: Base-Base interactions energy: -143.555 where: short stacking energy: -71.137 Base-Backbone interact. energy: -0.151 local terms energy: -81.016831 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -20.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -230.657104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.657104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.657104 (E_RNA) where: Base-Base interactions energy: -159.404 where: short stacking energy: -66.384 Base-Backbone interact. energy: -0.099 local terms energy: -71.153715 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -209.625385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.625385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.625385 (E_RNA) where: Base-Base interactions energy: -137.639 where: short stacking energy: -62.861 Base-Backbone interact. energy: -0.060 local terms energy: -71.927014 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -13.270 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -194.644819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.644819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.644819 (E_RNA) where: Base-Base interactions energy: -125.559 where: short stacking energy: -62.902 Base-Backbone interact. energy: 0.566 local terms energy: -69.651013 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -8.901 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -97.236782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.236782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.236782 (E_RNA) where: Base-Base interactions energy: -38.551 where: short stacking energy: -33.103 Base-Backbone interact. energy: -0.015 local terms energy: -58.670964 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -11.934 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -8.109 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: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -104.093898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.093898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.093898 (E_RNA) where: Base-Base interactions energy: -49.804 where: short stacking energy: -29.078 Base-Backbone interact. energy: 0.689 local terms energy: -54.978067 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -1.222 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: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -80.306951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.306951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.306951 (E_RNA) where: Base-Base interactions energy: -35.192 where: short stacking energy: -29.286 Base-Backbone interact. energy: -0.357 local terms energy: -44.758024 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -2.964 tors. eta vs tors. theta energy: 0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -86.832426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.832426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.832426 (E_RNA) where: Base-Base interactions energy: -39.104 where: short stacking energy: -35.729 Base-Backbone interact. energy: -0.340 local terms energy: -47.388667 where: bonds (distance) C4'-P energy: -10.625 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -4.780 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -235.592814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.592814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.592814 (E_RNA) where: Base-Base interactions energy: -151.271 where: short stacking energy: -73.769 Base-Backbone interact. energy: -0.002 local terms energy: -84.320360 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -237.287130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.287130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.287130 (E_RNA) where: Base-Base interactions energy: -155.899 where: short stacking energy: -74.162 Base-Backbone interact. energy: -0.034 local terms energy: -81.353805 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -21.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -231.212849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.212849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.212849 (E_RNA) where: Base-Base interactions energy: -156.223 where: short stacking energy: -62.411 Base-Backbone interact. energy: -0.693 local terms energy: -74.296326 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -8.999 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -215.453714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.453714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.453714 (E_RNA) where: Base-Base interactions energy: -146.539 where: short stacking energy: -69.032 Base-Backbone interact. energy: -0.138 local terms energy: -68.777186 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -7.370 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: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -199.658051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.658051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.658051 (E_RNA) where: Base-Base interactions energy: -135.837 where: short stacking energy: -63.402 Base-Backbone interact. energy: 0.724 local terms energy: -64.545322 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -11.626 flat angles C4'-P-C4' energy: -8.409 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -16.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -204.682389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.682389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.682389 (E_RNA) where: Base-Base interactions energy: -140.669 where: short stacking energy: -62.049 Base-Backbone interact. energy: -0.488 local terms energy: -63.525367 where: bonds (distance) C4'-P energy: -7.216 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -19.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -101.678317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.678317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.678317 (E_RNA) where: Base-Base interactions energy: -42.814 where: short stacking energy: -37.915 Base-Backbone interact. energy: 1.359 local terms energy: -60.222745 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -11.847 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -7.652 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: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -88.093087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.093087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.093087 (E_RNA) where: Base-Base interactions energy: -30.496 where: short stacking energy: -28.337 Base-Backbone interact. energy: -0.853 local terms energy: -56.743952 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -7.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -95.396349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.396349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.396349 (E_RNA) where: Base-Base interactions energy: -49.779 where: short stacking energy: -28.194 Base-Backbone interact. energy: -0.846 local terms energy: -44.771819 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -12.403 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -1.943 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: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -86.936111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.936111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.936111 (E_RNA) where: Base-Base interactions energy: -30.045 where: short stacking energy: -26.338 Base-Backbone interact. energy: 0.017 local terms energy: -56.908610 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -5.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -238.281438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.281438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.281438 (E_RNA) where: Base-Base interactions energy: -162.537 where: short stacking energy: -68.683 Base-Backbone interact. energy: -0.001 local terms energy: -75.744391 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -234.940908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.940908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.940908 (E_RNA) where: Base-Base interactions energy: -165.904 where: short stacking energy: -62.694 Base-Backbone interact. energy: -0.000 local terms energy: -69.036415 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -4.170 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -244.791903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.791903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.791903 (E_RNA) where: Base-Base interactions energy: -159.790 where: short stacking energy: -65.767 Base-Backbone interact. energy: -0.517 local terms energy: -84.484895 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -225.930827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.930827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.930827 (E_RNA) where: Base-Base interactions energy: -147.025 where: short stacking energy: -65.887 Base-Backbone interact. energy: -0.009 local terms energy: -78.896117 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -189.087646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.087646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.087646 (E_RNA) where: Base-Base interactions energy: -117.723 where: short stacking energy: -56.866 Base-Backbone interact. energy: -0.001 local terms energy: -71.363649 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -10.629 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -202.514105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.514105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.514105 (E_RNA) where: Base-Base interactions energy: -127.541 where: short stacking energy: -56.643 Base-Backbone interact. energy: -0.259 local terms energy: -74.714244 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -95.126909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.126909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.126909 (E_RNA) where: Base-Base interactions energy: -40.379 where: short stacking energy: -32.155 Base-Backbone interact. energy: -0.271 local terms energy: -54.476381 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -10.951 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -2.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -81.607848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.607848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.607848 (E_RNA) where: Base-Base interactions energy: -34.605 where: short stacking energy: -26.686 Base-Backbone interact. energy: -0.685 local terms energy: -46.318448 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -10.754 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: 1.708 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: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -99.195014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.195014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.195014 (E_RNA) where: Base-Base interactions energy: -37.852 where: short stacking energy: -27.340 Base-Backbone interact. energy: -0.402 local terms energy: -60.941110 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -95.558407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.558407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.558407 (E_RNA) where: Base-Base interactions energy: -38.422 where: short stacking energy: -33.431 Base-Backbone interact. energy: -0.164 local terms energy: -56.972192 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -9.980 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: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -246.957133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.957133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.957133 (E_RNA) where: Base-Base interactions energy: -159.989 where: short stacking energy: -68.213 Base-Backbone interact. energy: -0.164 local terms energy: -86.804938 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -13.206 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: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -226.541482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.541482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.541482 (E_RNA) where: Base-Base interactions energy: -146.189 where: short stacking energy: -70.400 Base-Backbone interact. energy: -0.005 local terms energy: -80.347866 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -224.074792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.074792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.074792 (E_RNA) where: Base-Base interactions energy: -154.198 where: short stacking energy: -70.025 Base-Backbone interact. energy: -0.065 local terms energy: -69.811986 where: bonds (distance) C4'-P energy: -8.663 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -20.707 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: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -223.049761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.049761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.049761 (E_RNA) where: Base-Base interactions energy: -144.823 where: short stacking energy: -60.891 Base-Backbone interact. energy: -0.047 local terms energy: -78.180538 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -20.571 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: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -197.382505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.382505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.382505 (E_RNA) where: Base-Base interactions energy: -127.528 where: short stacking energy: -55.812 Base-Backbone interact. energy: -0.311 local terms energy: -69.543837 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -9.908 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -12.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -203.584231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.584231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.584231 (E_RNA) where: Base-Base interactions energy: -139.905 where: short stacking energy: -59.121 Base-Backbone interact. energy: -0.106 local terms energy: -63.572648 where: bonds (distance) C4'-P energy: -9.382 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -152.325542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.325542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.325542 (E_RNA) where: Base-Base interactions energy: -97.501 where: short stacking energy: -35.327 Base-Backbone interact. energy: -0.347 local terms energy: -54.477966 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -2.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -104.693416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.693416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.693416 (E_RNA) where: Base-Base interactions energy: -43.769 where: short stacking energy: -36.562 Base-Backbone interact. energy: 0.491 local terms energy: -61.415168 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -10.410 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -5.092 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: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -83.182633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.182633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.182633 (E_RNA) where: Base-Base interactions energy: -31.347 where: short stacking energy: -30.473 Base-Backbone interact. energy: -0.360 local terms energy: -51.475274 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -5.782 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -11.356 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: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -85.883592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.883592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.883592 (E_RNA) where: Base-Base interactions energy: -28.793 where: short stacking energy: -28.793 Base-Backbone interact. energy: -0.129 local terms energy: -56.961723 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -9.286 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -250.685001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.685001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.685001 (E_RNA) where: Base-Base interactions energy: -164.945 where: short stacking energy: -81.475 Base-Backbone interact. energy: -0.165 local terms energy: -85.574680 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -230.963720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.963720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.963720 (E_RNA) where: Base-Base interactions energy: -150.292 where: short stacking energy: -66.071 Base-Backbone interact. energy: -0.025 local terms energy: -80.646290 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -12.248 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: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -226.270836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.270836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.270836 (E_RNA) where: Base-Base interactions energy: -149.201 where: short stacking energy: -76.668 Base-Backbone interact. energy: -0.174 local terms energy: -76.895893 where: bonds (distance) C4'-P energy: -10.297 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -12.414 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: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -228.283788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.283788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.283788 (E_RNA) where: Base-Base interactions energy: -152.798 where: short stacking energy: -67.127 Base-Backbone interact. energy: -0.164 local terms energy: -75.321767 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -19.257 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: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -201.226664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.226664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.226664 (E_RNA) where: Base-Base interactions energy: -126.299 where: short stacking energy: -55.764 Base-Backbone interact. energy: -0.642 local terms energy: -74.286055 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -181.575527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.575527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.575527 (E_RNA) where: Base-Base interactions energy: -119.201 where: short stacking energy: -51.044 Base-Backbone interact. energy: -0.046 local terms energy: -62.329043 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -10.865 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -13.865 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: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -158.745230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.745230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.745230 (E_RNA) where: Base-Base interactions energy: -99.904 where: short stacking energy: -42.633 Base-Backbone interact. energy: -0.193 local terms energy: -58.648494 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -0.929 tors. eta vs tors. theta energy: -11.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -103.605915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.605915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.605915 (E_RNA) where: Base-Base interactions energy: -49.315 where: short stacking energy: -49.315 Base-Backbone interact. energy: -0.165 local terms energy: -54.125436 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -5.978 tors. eta vs tors. theta energy: -5.051 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: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -105.391568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.391568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.391568 (E_RNA) where: Base-Base interactions energy: -47.194 where: short stacking energy: -36.591 Base-Backbone interact. energy: -0.355 local terms energy: -57.842557 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -8.910 flat angles P-C4'-P energy: -11.874 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: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -102.462592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.462592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.462592 (E_RNA) where: Base-Base interactions energy: -46.446 where: short stacking energy: -36.621 Base-Backbone interact. energy: 0.392 local terms energy: -56.408694 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -10.290 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -11.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -228.813751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.813751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.813751 (E_RNA) where: Base-Base interactions energy: -150.155 where: short stacking energy: -64.269 Base-Backbone interact. energy: 0.621 local terms energy: -79.280085 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -239.123112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.123112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.123112 (E_RNA) where: Base-Base interactions energy: -159.904 where: short stacking energy: -67.031 Base-Backbone interact. energy: -0.934 local terms energy: -78.285982 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -13.405 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: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -221.901668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.901668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.901668 (E_RNA) where: Base-Base interactions energy: -148.577 where: short stacking energy: -63.723 Base-Backbone interact. energy: -0.612 local terms energy: -72.713120 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -10.021 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: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -218.370384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.370384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.370384 (E_RNA) where: Base-Base interactions energy: -142.883 where: short stacking energy: -65.372 Base-Backbone interact. energy: -0.013 local terms energy: -75.474183 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -18.859 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: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -209.810121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.810121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.810121 (E_RNA) where: Base-Base interactions energy: -141.667 where: short stacking energy: -64.542 Base-Backbone interact. energy: -0.098 local terms energy: -68.045878 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -10.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -185.653459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.653459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.653459 (E_RNA) where: Base-Base interactions energy: -117.025 where: short stacking energy: -57.910 Base-Backbone interact. energy: -0.242 local terms energy: -68.386250 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -18.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -164.220023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.220023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.220023 (E_RNA) where: Base-Base interactions energy: -101.143 where: short stacking energy: -39.862 Base-Backbone interact. energy: -0.669 local terms energy: -62.407919 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -8.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -89.179089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.179089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.179089 (E_RNA) where: Base-Base interactions energy: -32.345 where: short stacking energy: -29.406 Base-Backbone interact. energy: -0.639 local terms energy: -56.195175 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -5.240 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -90.042156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.042156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.042156 (E_RNA) where: Base-Base interactions energy: -30.948 where: short stacking energy: -30.745 Base-Backbone interact. energy: -0.005 local terms energy: -59.088749 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -11.243 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -7.474 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: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -75.946520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.946520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.946520 (E_RNA) where: Base-Base interactions energy: -26.812 where: short stacking energy: -25.529 Base-Backbone interact. energy: -0.130 local terms energy: -49.004447 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -5.384 flat angles P-C4'-P energy: -4.012 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -236.007767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.007767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.007767 (E_RNA) where: Base-Base interactions energy: -152.510 where: short stacking energy: -66.717 Base-Backbone interact. energy: -0.772 local terms energy: -82.725560 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -20.339 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: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -244.887325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.887325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.887325 (E_RNA) where: Base-Base interactions energy: -164.979 where: short stacking energy: -67.631 Base-Backbone interact. energy: -0.282 local terms energy: -79.625529 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -21.863 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: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -240.546218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.546218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.546218 (E_RNA) where: Base-Base interactions energy: -163.741 where: short stacking energy: -75.103 Base-Backbone interact. energy: -0.093 local terms energy: -76.712222 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -12.943 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: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -217.102958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.102958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.102958 (E_RNA) where: Base-Base interactions energy: -146.091 where: short stacking energy: -65.095 Base-Backbone interact. energy: -0.536 local terms energy: -70.476098 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -10.872 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -198.812676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.812676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.812676 (E_RNA) where: Base-Base interactions energy: -129.466 where: short stacking energy: -62.511 Base-Backbone interact. energy: -0.233 local terms energy: -69.113042 where: bonds (distance) C4'-P energy: -6.846 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -19.659 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: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -217.573767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.573767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.573767 (E_RNA) where: Base-Base interactions energy: -144.139 where: short stacking energy: -56.670 Base-Backbone interact. energy: -1.454 local terms energy: -71.980624 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -20.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -154.437022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.437022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.437022 (E_RNA) where: Base-Base interactions energy: -98.184 where: short stacking energy: -47.099 Base-Backbone interact. energy: -0.073 local terms energy: -56.179062 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -9.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -89.028424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.028424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.028424 (E_RNA) where: Base-Base interactions energy: -31.314 where: short stacking energy: -31.314 Base-Backbone interact. energy: -0.132 local terms energy: -57.581994 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -88.376323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.376323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.376323 (E_RNA) where: Base-Base interactions energy: -38.016 where: short stacking energy: -37.621 Base-Backbone interact. energy: -0.513 local terms energy: -49.847238 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -10.228 flat angles C4'-P-C4' energy: -8.650 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -8.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -75.166841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.166841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.166841 (E_RNA) where: Base-Base interactions energy: -27.667 where: short stacking energy: -25.821 Base-Backbone interact. energy: -0.137 local terms energy: -47.362999 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -10.342 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -2.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -242.301142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.301142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.301142 (E_RNA) where: Base-Base interactions energy: -157.114 where: short stacking energy: -62.933 Base-Backbone interact. energy: -0.637 local terms energy: -84.550306 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -231.556184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.556184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.556184 (E_RNA) where: Base-Base interactions energy: -151.022 where: short stacking energy: -70.051 Base-Backbone interact. energy: -0.237 local terms energy: -80.297551 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -20.546 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: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -220.858464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.858464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.858464 (E_RNA) where: Base-Base interactions energy: -149.062 where: short stacking energy: -71.950 Base-Backbone interact. energy: -0.003 local terms energy: -71.793653 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -3.885 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -233.229525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.229525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.229525 (E_RNA) where: Base-Base interactions energy: -157.074 where: short stacking energy: -63.771 Base-Backbone interact. energy: -0.003 local terms energy: -76.151940 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -21.833 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: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -197.494104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.494104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.494104 (E_RNA) where: Base-Base interactions energy: -131.289 where: short stacking energy: -61.908 Base-Backbone interact. energy: -0.059 local terms energy: -66.146203 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -6.547 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -11.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -197.497533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.497533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.497533 (E_RNA) where: Base-Base interactions energy: -128.885 where: short stacking energy: -67.239 Base-Backbone interact. energy: -0.005 local terms energy: -68.607441 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -127.000223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.000223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.000223 (E_RNA) where: Base-Base interactions energy: -73.140 where: short stacking energy: -34.726 Base-Backbone interact. energy: -0.177 local terms energy: -53.683356 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -91.178903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.178903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.178903 (E_RNA) where: Base-Base interactions energy: -31.545 where: short stacking energy: -31.545 Base-Backbone interact. energy: -0.022 local terms energy: -59.611378 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -13.594 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) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -82.620807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.620807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.620807 (E_RNA) where: Base-Base interactions energy: -23.228 where: short stacking energy: -23.228 Base-Backbone interact. energy: -0.288 local terms energy: -59.105100 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -1.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -83.212363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.212363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.212363 (E_RNA) where: Base-Base interactions energy: -30.817 where: short stacking energy: -30.817 Base-Backbone interact. energy: -0.105 local terms energy: -52.290328 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -9.974 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: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -238.616420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.616420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.616420 (E_RNA) where: Base-Base interactions energy: -160.054 where: short stacking energy: -71.255 Base-Backbone interact. energy: -0.058 local terms energy: -78.504604 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -231.728933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.728933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.728933 (E_RNA) where: Base-Base interactions energy: -150.566 where: short stacking energy: -68.801 Base-Backbone interact. energy: 0.022 local terms energy: -81.184756 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -19.754 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: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -224.733344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.733344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.733344 (E_RNA) where: Base-Base interactions energy: -153.286 where: short stacking energy: -68.991 Base-Backbone interact. energy: -0.344 local terms energy: -71.103552 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -10.940 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -20.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -230.102577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.102577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.102577 (E_RNA) where: Base-Base interactions energy: -146.572 where: short stacking energy: -66.636 Base-Backbone interact. energy: -0.547 local terms energy: -82.983545 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -190.624897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.624897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.624897 (E_RNA) where: Base-Base interactions energy: -120.842 where: short stacking energy: -56.143 Base-Backbone interact. energy: -1.148 local terms energy: -68.634855 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -202.096730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.096730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.096730 (E_RNA) where: Base-Base interactions energy: -132.055 where: short stacking energy: -62.723 Base-Backbone interact. energy: 0.118 local terms energy: -70.159746 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -11.819 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: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -151.589626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.589626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.589626 (E_RNA) where: Base-Base interactions energy: -100.010 where: short stacking energy: -51.458 Base-Backbone interact. energy: -0.253 local terms energy: -51.326576 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -10.068 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -1.614 tors. eta vs tors. theta energy: -11.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -83.382874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.382874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.382874 (E_RNA) where: Base-Base interactions energy: -29.704 where: short stacking energy: -29.704 Base-Backbone interact. energy: -0.358 local terms energy: -53.320687 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -9.488 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -7.776 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: 223 Temperature: 1.300000 Total energy: -85.623632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.623632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.623632 (E_RNA) where: Base-Base interactions energy: -36.235 where: short stacking energy: -35.901 Base-Backbone interact. energy: -0.223 local terms energy: -49.165599 where: bonds (distance) C4'-P energy: -9.158 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -103.412203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.412203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.412203 (E_RNA) where: Base-Base interactions energy: -52.122 where: short stacking energy: -51.039 Base-Backbone interact. energy: -0.076 local terms energy: -51.214076 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -9.151 flat angles C4'-P-C4' energy: -9.637 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -9.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -247.489004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.489004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.489004 (E_RNA) where: Base-Base interactions energy: -162.321 where: short stacking energy: -74.186 Base-Backbone interact. energy: -0.478 local terms energy: -84.689851 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -23.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -226.885128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.885128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.885128 (E_RNA) where: Base-Base interactions energy: -153.687 where: short stacking energy: -71.724 Base-Backbone interact. energy: -0.100 local terms energy: -73.098127 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -225.491732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.491732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.491732 (E_RNA) where: Base-Base interactions energy: -140.688 where: short stacking energy: -67.519 Base-Backbone interact. energy: -0.468 local terms energy: -84.335112 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -207.158361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.158361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.158361 (E_RNA) where: Base-Base interactions energy: -132.153 where: short stacking energy: -58.800 Base-Backbone interact. energy: -1.138 local terms energy: -73.866887 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -17.308 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: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -216.202312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.202312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.202312 (E_RNA) where: Base-Base interactions energy: -140.185 where: short stacking energy: -69.445 Base-Backbone interact. energy: -1.405 local terms energy: -74.612986 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -204.835260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.835260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.835260 (E_RNA) where: Base-Base interactions energy: -132.332 where: short stacking energy: -65.186 Base-Backbone interact. energy: -0.006 local terms energy: -72.497589 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -100.434347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.434347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.434347 (E_RNA) where: Base-Base interactions energy: -44.577 where: short stacking energy: -39.172 Base-Backbone interact. energy: -0.534 local terms energy: -55.323932 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -11.980 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -10.665 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: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -150.926590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.926590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.926590 (E_RNA) where: Base-Base interactions energy: -86.754 where: short stacking energy: -49.255 Base-Backbone interact. energy: -0.642 local terms energy: -63.530758 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -11.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -91.324696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.324696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.324696 (E_RNA) where: Base-Base interactions energy: -39.448 where: short stacking energy: -39.448 Base-Backbone interact. energy: 1.062 local terms energy: -52.938526 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -5.389 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -84.744797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.744797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.744797 (E_RNA) where: Base-Base interactions energy: -35.861 where: short stacking energy: -16.718 Base-Backbone interact. energy: 0.144 local terms energy: -49.027677 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -2.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -239.769301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.769301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.769301 (E_RNA) where: Base-Base interactions energy: -161.237 where: short stacking energy: -70.644 Base-Backbone interact. energy: -1.269 local terms energy: -77.263583 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -232.778941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.778941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.778941 (E_RNA) where: Base-Base interactions energy: -155.958 where: short stacking energy: -72.239 Base-Backbone interact. energy: 0.533 local terms energy: -77.353954 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -5.905 tors. eta vs tors. theta energy: -21.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -220.378125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.378125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.378125 (E_RNA) where: Base-Base interactions energy: -142.056 where: short stacking energy: -69.020 Base-Backbone interact. energy: -0.019 local terms energy: -78.302429 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -223.670033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.670033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.670033 (E_RNA) where: Base-Base interactions energy: -159.665 where: short stacking energy: -64.686 Base-Backbone interact. energy: -0.435 local terms energy: -63.570523 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -5.036 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -20.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -217.608012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.608012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.608012 (E_RNA) where: Base-Base interactions energy: -137.187 where: short stacking energy: -66.951 Base-Backbone interact. energy: -1.240 local terms energy: -79.180306 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -218.501203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.501203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.501203 (E_RNA) where: Base-Base interactions energy: -141.993 where: short stacking energy: -68.009 Base-Backbone interact. energy: -1.357 local terms energy: -75.152063 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -17.614 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: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -104.386956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.386956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.386956 (E_RNA) where: Base-Base interactions energy: -50.804 where: short stacking energy: -50.299 Base-Backbone interact. energy: -1.307 local terms energy: -52.276070 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -4.308 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -9.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -157.126937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.126937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.126937 (E_RNA) where: Base-Base interactions energy: -103.172 where: short stacking energy: -55.196 Base-Backbone interact. energy: -0.287 local terms energy: -53.667591 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -94.952525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.952525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.952525 (E_RNA) where: Base-Base interactions energy: -37.271 where: short stacking energy: -34.180 Base-Backbone interact. energy: -0.232 local terms energy: -57.450125 where: bonds (distance) C4'-P energy: -8.750 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -5.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -82.313642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.313642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.313642 (E_RNA) where: Base-Base interactions energy: -27.138 where: short stacking energy: -25.034 Base-Backbone interact. energy: -0.058 local terms energy: -55.117369 where: bonds (distance) C4'-P energy: -9.212 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -7.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -235.368859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.368859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.368859 (E_RNA) where: Base-Base interactions energy: -148.136 where: short stacking energy: -72.727 Base-Backbone interact. energy: -0.093 local terms energy: -87.139878 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -11.088 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: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -240.228815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.228815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.228815 (E_RNA) where: Base-Base interactions energy: -161.207 where: short stacking energy: -70.361 Base-Backbone interact. energy: 0.521 local terms energy: -79.542943 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -235.878530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.878530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.878530 (E_RNA) where: Base-Base interactions energy: -156.487 where: short stacking energy: -75.321 Base-Backbone interact. energy: -0.688 local terms energy: -78.703588 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -23.076 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: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -226.261426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.261426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.261426 (E_RNA) where: Base-Base interactions energy: -148.198 where: short stacking energy: -63.789 Base-Backbone interact. energy: -0.151 local terms energy: -77.911989 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -19.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -219.689673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.689673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.689673 (E_RNA) where: Base-Base interactions energy: -149.181 where: short stacking energy: -63.624 Base-Backbone interact. energy: 1.456 local terms energy: -71.964374 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -11.033 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -20.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -207.030190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.030190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.030190 (E_RNA) where: Base-Base interactions energy: -137.213 where: short stacking energy: -59.154 Base-Backbone interact. energy: -0.227 local terms energy: -69.590638 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -12.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -172.711635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.711635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.711635 (E_RNA) where: Base-Base interactions energy: -109.024 where: short stacking energy: -56.091 Base-Backbone interact. energy: -0.206 local terms energy: -63.481832 where: bonds (distance) C4'-P energy: -7.656 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -14.217 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: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -99.417775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.417775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.417775 (E_RNA) where: Base-Base interactions energy: -46.429 where: short stacking energy: -37.944 Base-Backbone interact. energy: -0.173 local terms energy: -52.816400 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: 1.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -91.566027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.566027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.566027 (E_RNA) where: Base-Base interactions energy: -36.365 where: short stacking energy: -35.920 Base-Backbone interact. energy: -0.031 local terms energy: -55.169878 where: bonds (distance) C4'-P energy: -11.136 bonds (distance) P-C4' energy: -12.674 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -9.341 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: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -77.472841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.472841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.472841 (E_RNA) where: Base-Base interactions energy: -27.572 where: short stacking energy: -23.431 Base-Backbone interact. energy: 0.579 local terms energy: -50.480677 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -3.092 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: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -230.994574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.994574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.994574 (E_RNA) where: Base-Base interactions energy: -156.392 where: short stacking energy: -71.587 Base-Backbone interact. energy: -0.022 local terms energy: -74.580488 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -20.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -211.092217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.092217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.092217 (E_RNA) where: Base-Base interactions energy: -143.420 where: short stacking energy: -76.105 Base-Backbone interact. energy: -0.217 local terms energy: -67.455227 where: bonds (distance) C4'-P energy: -11.476 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -11.430 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -236.614766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.614766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.614766 (E_RNA) where: Base-Base interactions energy: -159.921 where: short stacking energy: -70.825 Base-Backbone interact. energy: -0.180 local terms energy: -76.513226 where: bonds (distance) C4'-P energy: -11.484 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -233.639987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.639987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.639987 (E_RNA) where: Base-Base interactions energy: -155.224 where: short stacking energy: -60.366 Base-Backbone interact. energy: -0.085 local terms energy: -78.331466 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -212.853371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.853371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.853371 (E_RNA) where: Base-Base interactions energy: -148.765 where: short stacking energy: -64.915 Base-Backbone interact. energy: -0.773 local terms energy: -63.315469 where: bonds (distance) C4'-P energy: -10.263 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -220.069710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.069710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.069710 (E_RNA) where: Base-Base interactions energy: -151.379 where: short stacking energy: -68.191 Base-Backbone interact. energy: -0.800 local terms energy: -67.890475 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -17.094 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: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -173.858969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.858969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.858969 (E_RNA) where: Base-Base interactions energy: -105.873 where: short stacking energy: -48.176 Base-Backbone interact. energy: -0.510 local terms energy: -67.476119 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -11.766 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: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -85.575601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.575601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.575601 (E_RNA) where: Base-Base interactions energy: -31.028 where: short stacking energy: -30.373 Base-Backbone interact. energy: -0.327 local terms energy: -54.220623 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -10.147 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -99.498673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.498673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.498673 (E_RNA) where: Base-Base interactions energy: -50.383 where: short stacking energy: -33.383 Base-Backbone interact. energy: -0.991 local terms energy: -48.124891 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -9.773 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -7.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -92.913843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.913843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.913843 (E_RNA) where: Base-Base interactions energy: -38.294 where: short stacking energy: -31.486 Base-Backbone interact. energy: -0.062 local terms energy: -54.557960 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -10.703 flat angles P-C4'-P energy: -4.917 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: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -245.027310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.027310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.027310 (E_RNA) where: Base-Base interactions energy: -164.861 where: short stacking energy: -73.600 Base-Backbone interact. energy: -0.162 local terms energy: -80.004020 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -229.044299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.044299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.044299 (E_RNA) where: Base-Base interactions energy: -151.520 where: short stacking energy: -61.717 Base-Backbone interact. energy: -0.033 local terms energy: -77.490640 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -18.444 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: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -236.879084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.879084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.879084 (E_RNA) where: Base-Base interactions energy: -154.020 where: short stacking energy: -61.539 Base-Backbone interact. energy: -0.028 local terms energy: -82.831362 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -14.916 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: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -226.976804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.976804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.976804 (E_RNA) where: Base-Base interactions energy: -152.537 where: short stacking energy: -58.948 Base-Backbone interact. energy: -0.974 local terms energy: -73.466001 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -215.188069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.188069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.188069 (E_RNA) where: Base-Base interactions energy: -145.924 where: short stacking energy: -61.701 Base-Backbone interact. energy: -0.079 local terms energy: -69.185127 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -6.502 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -190.521388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.521388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.521388 (E_RNA) where: Base-Base interactions energy: -122.738 where: short stacking energy: -54.463 Base-Backbone interact. energy: -0.213 local terms energy: -67.570590 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -15.104 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: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -186.066453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.066453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.066453 (E_RNA) where: Base-Base interactions energy: -109.594 where: short stacking energy: -54.458 Base-Backbone interact. energy: -0.759 local terms energy: -75.712710 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -13.948 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: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -97.606620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.606620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.606620 (E_RNA) where: Base-Base interactions energy: -43.419 where: short stacking energy: -43.419 Base-Backbone interact. energy: 0.174 local terms energy: -54.361381 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -6.447 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: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -84.068186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.068186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.068186 (E_RNA) where: Base-Base interactions energy: -30.254 where: short stacking energy: -28.565 Base-Backbone interact. energy: -0.132 local terms energy: -53.682047 where: bonds (distance) C4'-P energy: -9.023 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -9.889 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: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -85.961464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.961464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.961464 (E_RNA) where: Base-Base interactions energy: -36.504 where: short stacking energy: -28.721 Base-Backbone interact. energy: -0.187 local terms energy: -49.270003 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: 0.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -243.306733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.306733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.306733 (E_RNA) where: Base-Base interactions energy: -168.672 where: short stacking energy: -79.096 Base-Backbone interact. energy: -0.322 local terms energy: -74.312660 where: bonds (distance) C4'-P energy: -11.865 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -238.338666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.338666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.338666 (E_RNA) where: Base-Base interactions energy: -157.141 where: short stacking energy: -72.714 Base-Backbone interact. energy: -0.536 local terms energy: -80.662076 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -235.880314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.880314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.880314 (E_RNA) where: Base-Base interactions energy: -158.331 where: short stacking energy: -69.217 Base-Backbone interact. energy: -0.558 local terms energy: -76.991317 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -22.605 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: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -237.741330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.741330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.741330 (E_RNA) where: Base-Base interactions energy: -156.012 where: short stacking energy: -70.278 Base-Backbone interact. energy: 0.887 local terms energy: -82.615560 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -20.808 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: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -215.106093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.106093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.106093 (E_RNA) where: Base-Base interactions energy: -140.563 where: short stacking energy: -65.168 Base-Backbone interact. energy: -0.134 local terms energy: -74.409302 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -17.384 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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -195.535444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.535444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.535444 (E_RNA) where: Base-Base interactions energy: -123.477 where: short stacking energy: -58.163 Base-Backbone interact. energy: -0.008 local terms energy: -72.050201 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -17.262 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: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -194.416347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.416347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.416347 (E_RNA) where: Base-Base interactions energy: -128.893 where: short stacking energy: -73.786 Base-Backbone interact. energy: -0.599 local terms energy: -64.924989 where: bonds (distance) C4'-P energy: -9.825 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -95.102620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.102620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.102620 (E_RNA) where: Base-Base interactions energy: -40.261 where: short stacking energy: -37.596 Base-Backbone interact. energy: 0.098 local terms energy: -54.939355 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -1.332 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: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -88.545470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.545470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.545470 (E_RNA) where: Base-Base interactions energy: -36.225 where: short stacking energy: -31.606 Base-Backbone interact. energy: -0.061 local terms energy: -52.259150 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -10.587 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -8.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -89.858629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.858629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.858629 (E_RNA) where: Base-Base interactions energy: -30.315 where: short stacking energy: -30.315 Base-Backbone interact. energy: 0.126 local terms energy: -59.669462 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -246.265251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.265251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.265251 (E_RNA) where: Base-Base interactions energy: -162.134 where: short stacking energy: -74.992 Base-Backbone interact. energy: -0.278 local terms energy: -83.853581 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -241.335944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.335944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.335944 (E_RNA) where: Base-Base interactions energy: -162.079 where: short stacking energy: -72.431 Base-Backbone interact. energy: -1.109 local terms energy: -78.147559 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -22.330 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: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -233.278823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.278823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.278823 (E_RNA) where: Base-Base interactions energy: -151.045 where: short stacking energy: -67.910 Base-Backbone interact. energy: -0.070 local terms energy: -82.163789 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -223.389813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.389813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.389813 (E_RNA) where: Base-Base interactions energy: -142.105 where: short stacking energy: -65.763 Base-Backbone interact. energy: -0.001 local terms energy: -81.284181 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -17.970 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: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -194.603774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.603774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.603774 (E_RNA) where: Base-Base interactions energy: -129.137 where: short stacking energy: -57.413 Base-Backbone interact. energy: -0.614 local terms energy: -64.853463 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -11.248 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: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -199.421723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.421723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.421723 (E_RNA) where: Base-Base interactions energy: -130.272 where: short stacking energy: -65.788 Base-Backbone interact. energy: -0.582 local terms energy: -68.567724 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -156.215238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.215238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.215238 (E_RNA) where: Base-Base interactions energy: -105.494 where: short stacking energy: -45.244 Base-Backbone interact. energy: 2.534 local terms energy: -53.255534 where: bonds (distance) C4'-P energy: -8.910 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -8.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -94.863698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.863698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.863698 (E_RNA) where: Base-Base interactions energy: -37.359 where: short stacking energy: -37.359 Base-Backbone interact. energy: -0.097 local terms energy: -57.408418 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -9.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -84.562357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.562357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.562357 (E_RNA) where: Base-Base interactions energy: -32.415 where: short stacking energy: -32.415 Base-Backbone interact. energy: -0.466 local terms energy: -51.680895 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -6.835 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -3.416 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: 230 Temperature: 1.350000 Total energy: -78.468735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.468735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.468735 (E_RNA) where: Base-Base interactions energy: -30.332 where: short stacking energy: -29.957 Base-Backbone interact. energy: 0.132 local terms energy: -48.268237 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -9.916 flat angles P-C4'-P energy: -11.489 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: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -247.179902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.179902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.179902 (E_RNA) where: Base-Base interactions energy: -161.020 where: short stacking energy: -72.700 Base-Backbone interact. energy: -0.938 local terms energy: -85.222007 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -21.478 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: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -231.507945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.507945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.507945 (E_RNA) where: Base-Base interactions energy: -152.846 where: short stacking energy: -62.116 Base-Backbone interact. energy: -0.219 local terms energy: -78.443433 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -236.822207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.822207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.822207 (E_RNA) where: Base-Base interactions energy: -160.145 where: short stacking energy: -69.128 Base-Backbone interact. energy: -0.114 local terms energy: -76.563528 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -19.826 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: 231 Temperature: 1.050000 Total energy: -221.385982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.385982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.385982 (E_RNA) where: Base-Base interactions energy: -143.254 where: short stacking energy: -65.172 Base-Backbone interact. energy: -0.380 local terms energy: -77.752204 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -206.673854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.673854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.673854 (E_RNA) where: Base-Base interactions energy: -132.771 where: short stacking energy: -59.873 Base-Backbone interact. energy: -0.009 local terms energy: -73.893700 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -202.010809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.010809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.010809 (E_RNA) where: Base-Base interactions energy: -129.692 where: short stacking energy: -58.179 Base-Backbone interact. energy: -0.027 local terms energy: -72.292008 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -151.818484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.818484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.818484 (E_RNA) where: Base-Base interactions energy: -84.500 where: short stacking energy: -50.361 Base-Backbone interact. energy: -0.125 local terms energy: -67.194209 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -95.272739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.272739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.272739 (E_RNA) where: Base-Base interactions energy: -48.856 where: short stacking energy: -28.948 Base-Backbone interact. energy: -0.198 local terms energy: -46.218325 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -11.411 flat angles C4'-P-C4' energy: -9.955 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -4.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -81.719913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.719913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.719913 (E_RNA) where: Base-Base interactions energy: -30.009 where: short stacking energy: -21.213 Base-Backbone interact. energy: -0.077 local terms energy: -51.634598 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -12.342 flat angles C4'-P-C4' energy: -11.673 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -0.796 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: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -78.651955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.651955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.651955 (E_RNA) where: Base-Base interactions energy: -34.850 where: short stacking energy: -34.140 Base-Backbone interact. energy: -0.176 local terms energy: -43.625537 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -10.117 flat angles P-C4'-P energy: -0.063 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -237.267620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.267620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.267620 (E_RNA) where: Base-Base interactions energy: -164.002 where: short stacking energy: -66.975 Base-Backbone interact. energy: -0.092 local terms energy: -73.174101 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -16.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -246.404602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.404602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.404602 (E_RNA) where: Base-Base interactions energy: -169.207 where: short stacking energy: -67.765 Base-Backbone interact. energy: -0.734 local terms energy: -76.463029 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -8.869 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: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -229.211159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.211159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.211159 (E_RNA) where: Base-Base interactions energy: -151.560 where: short stacking energy: -74.220 Base-Backbone interact. energy: -0.001 local terms energy: -77.650296 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -229.065778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.065778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.065778 (E_RNA) where: Base-Base interactions energy: -151.017 where: short stacking energy: -67.599 Base-Backbone interact. energy: -0.042 local terms energy: -78.006592 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -11.396 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -19.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -213.045010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.045010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.045010 (E_RNA) where: Base-Base interactions energy: -137.627 where: short stacking energy: -68.771 Base-Backbone interact. energy: -0.906 local terms energy: -74.511671 where: bonds (distance) C4'-P energy: -9.853 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -208.931434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.931434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.931434 (E_RNA) where: Base-Base interactions energy: -133.833 where: short stacking energy: -58.295 Base-Backbone interact. energy: -0.040 local terms energy: -75.058258 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -102.419073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.419073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.419073 (E_RNA) where: Base-Base interactions energy: -56.637 where: short stacking energy: -25.665 Base-Backbone interact. energy: -0.493 local terms energy: -45.289519 where: bonds (distance) C4'-P energy: -9.535 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: 6.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -98.496982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.496982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.496982 (E_RNA) where: Base-Base interactions energy: -41.840 where: short stacking energy: -41.840 Base-Backbone interact. energy: -0.038 local terms energy: -56.618351 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -8.585 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: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -90.060553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.060553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.060553 (E_RNA) where: Base-Base interactions energy: -37.634 where: short stacking energy: -30.730 Base-Backbone interact. energy: -0.214 local terms energy: -52.213473 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -3.893 tors. eta vs tors. theta energy: -6.699 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: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -82.747338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.747338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.747338 (E_RNA) where: Base-Base interactions energy: -31.471 where: short stacking energy: -25.997 Base-Backbone interact. energy: -1.310 local terms energy: -49.965836 where: bonds (distance) C4'-P energy: -6.716 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -4.165 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: 233 Temperature: 0.900000 Total energy: -251.442520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.442520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.442520 (E_RNA) where: Base-Base interactions energy: -164.253 where: short stacking energy: -81.256 Base-Backbone interact. energy: -0.215 local terms energy: -86.974511 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -227.836811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.836811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.836811 (E_RNA) where: Base-Base interactions energy: -147.446 where: short stacking energy: -67.559 Base-Backbone interact. energy: -0.648 local terms energy: -79.743140 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -232.290262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.290262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.290262 (E_RNA) where: Base-Base interactions energy: -160.296 where: short stacking energy: -69.417 Base-Backbone interact. energy: -0.893 local terms energy: -71.101475 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -11.556 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -19.691 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: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -231.224362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.224362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.224362 (E_RNA) where: Base-Base interactions energy: -154.089 where: short stacking energy: -73.139 Base-Backbone interact. energy: -0.923 local terms energy: -76.212601 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -209.735736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.735736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.735736 (E_RNA) where: Base-Base interactions energy: -143.588 where: short stacking energy: -67.015 Base-Backbone interact. energy: -0.364 local terms energy: -65.783059 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -11.687 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -192.735330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.735330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.735330 (E_RNA) where: Base-Base interactions energy: -131.663 where: short stacking energy: -62.499 Base-Backbone interact. energy: -0.366 local terms energy: -60.705757 where: bonds (distance) C4'-P energy: -7.192 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -4.462 tors. eta vs tors. theta energy: -16.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -89.199908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.199908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.199908 (E_RNA) where: Base-Base interactions energy: -35.037 where: short stacking energy: -20.763 Base-Backbone interact. energy: -0.429 local terms energy: -53.734485 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -2.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -97.203207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.203207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.203207 (E_RNA) where: Base-Base interactions energy: -38.020 where: short stacking energy: -32.841 Base-Backbone interact. energy: -0.136 local terms energy: -59.046818 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -11.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -83.046204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.046204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.046204 (E_RNA) where: Base-Base interactions energy: -36.731 where: short stacking energy: -36.731 Base-Backbone interact. energy: -0.711 local terms energy: -45.604458 where: bonds (distance) C4'-P energy: -10.251 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -7.009 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: 0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -81.095041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.095041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.095041 (E_RNA) where: Base-Base interactions energy: -27.556 where: short stacking energy: -18.724 Base-Backbone interact. energy: -0.042 local terms energy: -53.496769 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -240.578944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.578944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.578944 (E_RNA) where: Base-Base interactions energy: -150.182 where: short stacking energy: -69.691 Base-Backbone interact. energy: -0.390 local terms energy: -90.007070 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -226.902106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.902106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.902106 (E_RNA) where: Base-Base interactions energy: -150.280 where: short stacking energy: -67.424 Base-Backbone interact. energy: 1.258 local terms energy: -77.880009 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -244.419326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.419326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.419326 (E_RNA) where: Base-Base interactions energy: -161.625 where: short stacking energy: -72.141 Base-Backbone interact. energy: -0.235 local terms energy: -82.559854 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -226.592489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.592489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.592489 (E_RNA) where: Base-Base interactions energy: -152.123 where: short stacking energy: -61.817 Base-Backbone interact. energy: -0.008 local terms energy: -74.461943 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -17.367 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: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -208.849153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.849153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.849153 (E_RNA) where: Base-Base interactions energy: -132.741 where: short stacking energy: -62.664 Base-Backbone interact. energy: -0.161 local terms energy: -75.947073 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -175.897859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.897859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.897859 (E_RNA) where: Base-Base interactions energy: -111.968 where: short stacking energy: -58.988 Base-Backbone interact. energy: -1.434 local terms energy: -62.495910 where: bonds (distance) C4'-P energy: -6.925 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -17.346 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: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -107.677845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.677845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.677845 (E_RNA) where: Base-Base interactions energy: -48.018 where: short stacking energy: -32.719 Base-Backbone interact. energy: -0.342 local terms energy: -59.317279 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -4.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -93.266485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.266485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.266485 (E_RNA) where: Base-Base interactions energy: -42.408 where: short stacking energy: -42.408 Base-Backbone interact. energy: -0.118 local terms energy: -50.739939 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -11.139 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -7.863 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: 234 Temperature: 1.300000 Total energy: -84.930336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.930336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.930336 (E_RNA) where: Base-Base interactions energy: -32.275 where: short stacking energy: -32.275 Base-Backbone interact. energy: -0.046 local terms energy: -52.608873 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -5.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -86.862418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.862418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.862418 (E_RNA) where: Base-Base interactions energy: -41.118 where: short stacking energy: -24.946 Base-Backbone interact. energy: -0.546 local terms energy: -45.198172 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: 1.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -243.860490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.860490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.860490 (E_RNA) where: Base-Base interactions energy: -160.246 where: short stacking energy: -74.750 Base-Backbone interact. energy: -0.482 local terms energy: -83.131821 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -22.879 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: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -243.880666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.880666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.880666 (E_RNA) where: Base-Base interactions energy: -162.851 where: short stacking energy: -76.924 Base-Backbone interact. energy: -0.235 local terms energy: -80.794758 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -228.682999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.682999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.682999 (E_RNA) where: Base-Base interactions energy: -146.673 where: short stacking energy: -69.314 Base-Backbone interact. energy: -0.325 local terms energy: -81.684246 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -10.926 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: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -229.653447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.653447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.653447 (E_RNA) where: Base-Base interactions energy: -157.930 where: short stacking energy: -60.335 Base-Backbone interact. energy: -0.034 local terms energy: -71.689312 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -10.074 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -19.001 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: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -200.842907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.842907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.842907 (E_RNA) where: Base-Base interactions energy: -134.864 where: short stacking energy: -56.071 Base-Backbone interact. energy: -0.148 local terms energy: -65.830210 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -175.416117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.416117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.416117 (E_RNA) where: Base-Base interactions energy: -110.642 where: short stacking energy: -47.497 Base-Backbone interact. energy: -0.288 local terms energy: -64.486020 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: -13.730 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: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -106.098002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.098002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.098002 (E_RNA) where: Base-Base interactions energy: -51.599 where: short stacking energy: -51.599 Base-Backbone interact. energy: 0.738 local terms energy: -55.237302 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -11.662 flat angles P-C4'-P energy: -6.552 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: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -90.637670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.637670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.637670 (E_RNA) where: Base-Base interactions energy: -31.572 where: short stacking energy: -28.854 Base-Backbone interact. energy: 1.185 local terms energy: -60.250176 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -79.170743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.170743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.170743 (E_RNA) where: Base-Base interactions energy: -28.761 where: short stacking energy: -24.533 Base-Backbone interact. energy: -0.842 local terms energy: -49.567509 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: 0.813 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: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -78.320959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.320959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.320959 (E_RNA) where: Base-Base interactions energy: -29.649 where: short stacking energy: -27.892 Base-Backbone interact. energy: -0.434 local terms energy: -48.238018 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: 1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -244.363114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.363114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.363114 (E_RNA) where: Base-Base interactions energy: -159.450 where: short stacking energy: -76.513 Base-Backbone interact. energy: -0.690 local terms energy: -84.223606 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -10.251 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: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -236.623396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.623396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.623396 (E_RNA) where: Base-Base interactions energy: -154.041 where: short stacking energy: -65.786 Base-Backbone interact. energy: -0.507 local terms energy: -82.075745 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -19.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -236.830156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.830156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.830156 (E_RNA) where: Base-Base interactions energy: -162.154 where: short stacking energy: -68.889 Base-Backbone interact. energy: -0.055 local terms energy: -74.621020 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -11.426 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -222.858374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.858374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.858374 (E_RNA) where: Base-Base interactions energy: -146.859 where: short stacking energy: -71.909 Base-Backbone interact. energy: -0.101 local terms energy: -75.898715 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -21.111 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: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -173.192060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.192060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.192060 (E_RNA) where: Base-Base interactions energy: -105.217 where: short stacking energy: -49.820 Base-Backbone interact. energy: -0.554 local terms energy: -67.420772 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -11.845 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -14.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -166.143367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.143367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.143367 (E_RNA) where: Base-Base interactions energy: -108.627 where: short stacking energy: -39.530 Base-Backbone interact. energy: -0.560 local terms energy: -56.955619 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -12.299 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -8.215 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: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -98.326313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.326313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.326313 (E_RNA) where: Base-Base interactions energy: -43.602 where: short stacking energy: -43.034 Base-Backbone interact. energy: -0.228 local terms energy: -54.496387 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -7.620 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -10.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -87.599082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.599082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.599082 (E_RNA) where: Base-Base interactions energy: -33.750 where: short stacking energy: -31.635 Base-Backbone interact. energy: -0.225 local terms energy: -53.624762 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -86.797326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.797326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.797326 (E_RNA) where: Base-Base interactions energy: -34.315 where: short stacking energy: -21.011 Base-Backbone interact. energy: -0.169 local terms energy: -52.313592 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -4.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -89.211190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.211190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.211190 (E_RNA) where: Base-Base interactions energy: -44.968 where: short stacking energy: -35.950 Base-Backbone interact. energy: 0.506 local terms energy: -44.748720 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -9.444 flat angles P-C4'-P energy: -5.358 tors. eta vs tors. theta energy: -5.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -234.670295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.670295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.670295 (E_RNA) where: Base-Base interactions energy: -150.538 where: short stacking energy: -72.768 Base-Backbone interact. energy: -0.642 local terms energy: -83.489819 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -248.290447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.290447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.290447 (E_RNA) where: Base-Base interactions energy: -169.973 where: short stacking energy: -71.937 Base-Backbone interact. energy: -0.002 local terms energy: -78.315958 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -4.377 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: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -235.434892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.434892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.434892 (E_RNA) where: Base-Base interactions energy: -162.082 where: short stacking energy: -67.216 Base-Backbone interact. energy: -0.339 local terms energy: -73.013650 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -223.802499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.802499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.802499 (E_RNA) where: Base-Base interactions energy: -143.545 where: short stacking energy: -62.949 Base-Backbone interact. energy: -0.635 local terms energy: -79.622117 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -16.121 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: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -179.448809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.448809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.448809 (E_RNA) where: Base-Base interactions energy: -111.035 where: short stacking energy: -48.365 Base-Backbone interact. energy: -1.452 local terms energy: -66.962306 where: bonds (distance) C4'-P energy: -10.909 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -14.115 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: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -167.747804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.747804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.747804 (E_RNA) where: Base-Base interactions energy: -108.860 where: short stacking energy: -55.439 Base-Backbone interact. energy: -0.072 local terms energy: -58.814963 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -124.768455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.768455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.768455 (E_RNA) where: Base-Base interactions energy: -68.280 where: short stacking energy: -43.686 Base-Backbone interact. energy: -0.161 local terms energy: -56.327881 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -11.163 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -2.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -93.350244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.350244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.350244 (E_RNA) where: Base-Base interactions energy: -31.466 where: short stacking energy: -31.466 Base-Backbone interact. energy: -0.059 local terms energy: -61.825794 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -96.183016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.183016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.183016 (E_RNA) where: Base-Base interactions energy: -43.204 where: short stacking energy: -22.735 Base-Backbone interact. energy: -0.195 local terms energy: -52.784106 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -13.045 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: 2.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -83.614033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.614033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.614033 (E_RNA) where: Base-Base interactions energy: -38.575 where: short stacking energy: -38.483 Base-Backbone interact. energy: -0.001 local terms energy: -45.038335 where: bonds (distance) C4'-P energy: -7.362 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -2.186 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -254.198835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.198835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.198835 (E_RNA) where: Base-Base interactions energy: -171.524 where: short stacking energy: -69.483 Base-Backbone interact. energy: -0.011 local terms energy: -82.663493 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -244.867184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.867184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.867184 (E_RNA) where: Base-Base interactions energy: -161.327 where: short stacking energy: -73.100 Base-Backbone interact. energy: 0.010 local terms energy: -83.549548 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -230.219254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.219254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.219254 (E_RNA) where: Base-Base interactions energy: -150.234 where: short stacking energy: -71.780 Base-Backbone interact. energy: -0.026 local terms energy: -79.958942 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -12.523 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: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -226.367307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.367307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.367307 (E_RNA) where: Base-Base interactions energy: -149.926 where: short stacking energy: -67.959 Base-Backbone interact. energy: -0.417 local terms energy: -76.023973 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -12.501 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -24.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -187.114128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.114128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.114128 (E_RNA) where: Base-Base interactions energy: -113.508 where: short stacking energy: -62.505 Base-Backbone interact. energy: 1.200 local terms energy: -74.806752 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -164.237897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.237897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.237897 (E_RNA) where: Base-Base interactions energy: -96.951 where: short stacking energy: -56.999 Base-Backbone interact. energy: -0.093 local terms energy: -67.193420 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -14.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -97.550505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.550505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.550505 (E_RNA) where: Base-Base interactions energy: -48.849 where: short stacking energy: -36.566 Base-Backbone interact. energy: -0.099 local terms energy: -48.602181 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -11.980 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -5.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -114.240810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.240810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.240810 (E_RNA) where: Base-Base interactions energy: -56.775 where: short stacking energy: -39.908 Base-Backbone interact. energy: 1.067 local terms energy: -58.531882 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -101.236204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.236204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.236204 (E_RNA) where: Base-Base interactions energy: -50.239 where: short stacking energy: -26.145 Base-Backbone interact. energy: -0.123 local terms energy: -50.874064 where: bonds (distance) C4'-P energy: -9.522 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -10.466 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: 0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -97.684486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.684486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.684486 (E_RNA) where: Base-Base interactions energy: -51.284 where: short stacking energy: -27.499 Base-Backbone interact. energy: -0.137 local terms energy: -46.263575 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -5.290 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: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -247.450210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.450210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.450210 (E_RNA) where: Base-Base interactions energy: -164.380 where: short stacking energy: -63.500 Base-Backbone interact. energy: -0.007 local terms energy: -83.063188 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -12.674 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: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -241.815220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.815220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.815220 (E_RNA) where: Base-Base interactions energy: -156.998 where: short stacking energy: -73.817 Base-Backbone interact. energy: -0.063 local terms energy: -84.754839 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -13.325 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: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -233.345393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.345393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.345393 (E_RNA) where: Base-Base interactions energy: -160.042 where: short stacking energy: -61.399 Base-Backbone interact. energy: -0.163 local terms energy: -73.140115 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -222.494377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.494377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.494377 (E_RNA) where: Base-Base interactions energy: -144.777 where: short stacking energy: -68.085 Base-Backbone interact. energy: -0.071 local terms energy: -77.647018 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -8.832 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: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -188.919028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.919028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.919028 (E_RNA) where: Base-Base interactions energy: -115.759 where: short stacking energy: -54.315 Base-Backbone interact. energy: -0.069 local terms energy: -73.091268 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -18.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -111.990043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.990043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.990043 (E_RNA) where: Base-Base interactions energy: -49.785 where: short stacking energy: -36.841 Base-Backbone interact. energy: -0.194 local terms energy: -62.010983 where: bonds (distance) C4'-P energy: -9.401 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -11.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -166.006905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.006905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.006905 (E_RNA) where: Base-Base interactions energy: -106.467 where: short stacking energy: -51.784 Base-Backbone interact. energy: -0.351 local terms energy: -59.188591 where: bonds (distance) C4'-P energy: -3.836 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -11.546 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: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -133.211110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.211110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.211110 (E_RNA) where: Base-Base interactions energy: -87.310 where: short stacking energy: -39.523 Base-Backbone interact. energy: 1.840 local terms energy: -47.741225 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -11.018 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: 0.934 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -77.329308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.329308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.329308 (E_RNA) where: Base-Base interactions energy: -27.835 where: short stacking energy: -27.366 Base-Backbone interact. energy: -0.807 local terms energy: -48.687785 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -10.115 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -77.153221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.153221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.153221 (E_RNA) where: Base-Base interactions energy: -25.067 where: short stacking energy: -25.067 Base-Backbone interact. energy: -0.015 local terms energy: -52.071517 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -241.804765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.804765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.804765 (E_RNA) where: Base-Base interactions energy: -159.892 where: short stacking energy: -74.172 Base-Backbone interact. energy: -0.613 local terms energy: -81.299509 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -242.285006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.285006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.285006 (E_RNA) where: Base-Base interactions energy: -157.038 where: short stacking energy: -67.375 Base-Backbone interact. energy: -1.067 local terms energy: -84.179943 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -232.710182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.710182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.710182 (E_RNA) where: Base-Base interactions energy: -152.979 where: short stacking energy: -67.621 Base-Backbone interact. energy: -0.266 local terms energy: -79.464842 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -215.137811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.137811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.137811 (E_RNA) where: Base-Base interactions energy: -146.778 where: short stacking energy: -61.063 Base-Backbone interact. energy: 0.077 local terms energy: -68.436541 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -17.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -182.029527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.029527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.029527 (E_RNA) where: Base-Base interactions energy: -120.185 where: short stacking energy: -31.017 Base-Backbone interact. energy: -0.263 local terms energy: -61.581835 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -8.718 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: 240 Temperature: 1.150000 Total energy: -102.568866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.568866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.568866 (E_RNA) where: Base-Base interactions energy: -45.744 where: short stacking energy: -28.777 Base-Backbone interact. energy: -0.318 local terms energy: -56.506815 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -142.403402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.403402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.403402 (E_RNA) where: Base-Base interactions energy: -79.782 where: short stacking energy: -50.982 Base-Backbone interact. energy: -0.010 local terms energy: -62.611397 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -2.369 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -105.065721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.065721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.065721 (E_RNA) where: Base-Base interactions energy: -61.032 where: short stacking energy: -33.540 Base-Backbone interact. energy: 3.443 local terms energy: -47.476043 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -11.025 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: 0.853 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: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -94.198912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.198912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.198912 (E_RNA) where: Base-Base interactions energy: -38.081 where: short stacking energy: -30.988 Base-Backbone interact. energy: -0.185 local terms energy: -55.932941 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -82.249889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.249889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.249889 (E_RNA) where: Base-Base interactions energy: -23.753 where: short stacking energy: -21.773 Base-Backbone interact. energy: -0.021 local terms energy: -58.475387 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -229.712973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.712973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.712973 (E_RNA) where: Base-Base interactions energy: -152.751 where: short stacking energy: -73.988 Base-Backbone interact. energy: -0.050 local terms energy: -76.912295 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -21.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -241.524536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.524536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.524536 (E_RNA) where: Base-Base interactions energy: -166.310 where: short stacking energy: -68.401 Base-Backbone interact. energy: -0.190 local terms energy: -75.024879 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -222.817174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.817174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.817174 (E_RNA) where: Base-Base interactions energy: -148.083 where: short stacking energy: -63.710 Base-Backbone interact. energy: -0.509 local terms energy: -74.224656 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -19.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -218.611065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.611065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.611065 (E_RNA) where: Base-Base interactions energy: -144.085 where: short stacking energy: -68.810 Base-Backbone interact. energy: -0.002 local terms energy: -74.524028 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -196.612097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.612097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.612097 (E_RNA) where: Base-Base interactions energy: -121.190 where: short stacking energy: -61.667 Base-Backbone interact. energy: -0.106 local terms energy: -75.315787 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -14.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -112.044494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.044494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.044494 (E_RNA) where: Base-Base interactions energy: -53.781 where: short stacking energy: -44.584 Base-Backbone interact. energy: -0.275 local terms energy: -57.988196 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -91.084691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.084691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.084691 (E_RNA) where: Base-Base interactions energy: -40.492 where: short stacking energy: -34.081 Base-Backbone interact. energy: -0.085 local terms energy: -50.507019 where: bonds (distance) C4'-P energy: -11.612 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -4.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -96.193485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.193485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.193485 (E_RNA) where: Base-Base interactions energy: -38.855 where: short stacking energy: -38.855 Base-Backbone interact. energy: -0.083 local terms energy: -57.255804 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -2.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -96.093391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.093391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.093391 (E_RNA) where: Base-Base interactions energy: -36.837 where: short stacking energy: -34.728 Base-Backbone interact. energy: -0.019 local terms energy: -59.237394 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -6.780 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: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -88.551081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.551081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.551081 (E_RNA) where: Base-Base interactions energy: -40.925 where: short stacking energy: -36.316 Base-Backbone interact. energy: -0.283 local terms energy: -47.343116 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -11.359 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: 4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -232.329488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.329488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.329488 (E_RNA) where: Base-Base interactions energy: -146.616 where: short stacking energy: -72.659 Base-Backbone interact. energy: -0.389 local terms energy: -85.324496 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -23.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -242.253511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.253511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.253511 (E_RNA) where: Base-Base interactions energy: -160.210 where: short stacking energy: -66.517 Base-Backbone interact. energy: -0.091 local terms energy: -81.953373 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -216.038320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.038320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.038320 (E_RNA) where: Base-Base interactions energy: -140.730 where: short stacking energy: -64.408 Base-Backbone interact. energy: -0.607 local terms energy: -74.701639 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -17.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -218.355888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.355888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.355888 (E_RNA) where: Base-Base interactions energy: -140.047 where: short stacking energy: -65.029 Base-Backbone interact. energy: -0.754 local terms energy: -77.555117 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -13.164 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: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -185.689749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.689749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.689749 (E_RNA) where: Base-Base interactions energy: -123.514 where: short stacking energy: -59.502 Base-Backbone interact. energy: -0.616 local terms energy: -61.560025 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -3.037 tors. eta vs tors. theta energy: -14.256 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: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -99.870215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.870215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.870215 (E_RNA) where: Base-Base interactions energy: -49.882 where: short stacking energy: -26.523 Base-Backbone interact. energy: -1.094 local terms energy: -48.894585 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -11.462 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -111.568461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.568461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.568461 (E_RNA) where: Base-Base interactions energy: -51.417 where: short stacking energy: -51.100 Base-Backbone interact. energy: -0.001 local terms energy: -60.150514 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -10.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -105.108701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.108701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.108701 (E_RNA) where: Base-Base interactions energy: -50.031 where: short stacking energy: -39.967 Base-Backbone interact. energy: -0.175 local terms energy: -54.902184 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -10.156 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -6.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -79.960534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.960534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.960534 (E_RNA) where: Base-Base interactions energy: -22.465 where: short stacking energy: -22.465 Base-Backbone interact. energy: -0.109 local terms energy: -57.386618 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -10.736 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -94.189537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.189537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.189537 (E_RNA) where: Base-Base interactions energy: -41.767 where: short stacking energy: -41.767 Base-Backbone interact. energy: -0.028 local terms energy: -52.394940 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -8.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -237.479862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.479862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.479862 (E_RNA) where: Base-Base interactions energy: -150.682 where: short stacking energy: -76.272 Base-Backbone interact. energy: -0.412 local terms energy: -86.385508 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -23.054 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: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -236.464965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.464965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.464965 (E_RNA) where: Base-Base interactions energy: -157.877 where: short stacking energy: -66.033 Base-Backbone interact. energy: -0.658 local terms energy: -77.929827 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -16.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -213.705158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.705158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.705158 (E_RNA) where: Base-Base interactions energy: -144.965 where: short stacking energy: -60.257 Base-Backbone interact. energy: -0.499 local terms energy: -68.241264 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -12.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -196.368320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.368320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.368320 (E_RNA) where: Base-Base interactions energy: -121.226 where: short stacking energy: -56.921 Base-Backbone interact. energy: -0.111 local terms energy: -75.031585 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -15.583 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: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -204.978692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.978692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.978692 (E_RNA) where: Base-Base interactions energy: -131.402 where: short stacking energy: -65.383 Base-Backbone interact. energy: -0.115 local terms energy: -73.461937 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -13.064 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -20.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -150.921245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.921245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.921245 (E_RNA) where: Base-Base interactions energy: -86.542 where: short stacking energy: -51.639 Base-Backbone interact. energy: -0.016 local terms energy: -64.363246 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -10.424 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -12.493 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: 243 Temperature: 1.200000 Total energy: -84.022272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.022272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.022272 (E_RNA) where: Base-Base interactions energy: -24.910 where: short stacking energy: -24.910 Base-Backbone interact. energy: -0.213 local terms energy: -58.898750 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -13.900 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: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -92.276134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.276134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.276134 (E_RNA) where: Base-Base interactions energy: -47.339 where: short stacking energy: -47.339 Base-Backbone interact. energy: -0.049 local terms energy: -44.888548 where: bonds (distance) C4'-P energy: -8.607 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -9.684 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -83.228951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.228951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.228951 (E_RNA) where: Base-Base interactions energy: -35.721 where: short stacking energy: -29.931 Base-Backbone interact. energy: -0.134 local terms energy: -47.373625 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -8.403 flat angles P-C4'-P energy: -4.262 tors. eta vs tors. theta energy: -4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -81.737261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.737261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.737261 (E_RNA) where: Base-Base interactions energy: -26.365 where: short stacking energy: -26.365 Base-Backbone interact. energy: -0.152 local terms energy: -55.220657 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -5.097 tors. eta vs tors. theta energy: -1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -241.057607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.057607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.057607 (E_RNA) where: Base-Base interactions energy: -160.074 where: short stacking energy: -62.466 Base-Backbone interact. energy: -0.127 local terms energy: -80.856536 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -244.346035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.346035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.346035 (E_RNA) where: Base-Base interactions energy: -169.386 where: short stacking energy: -74.180 Base-Backbone interact. energy: -0.525 local terms energy: -74.434607 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -17.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -213.569105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.569105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.569105 (E_RNA) where: Base-Base interactions energy: -142.602 where: short stacking energy: -65.846 Base-Backbone interact. energy: -0.876 local terms energy: -70.090735 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -9.531 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -209.590649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.590649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.590649 (E_RNA) where: Base-Base interactions energy: -131.471 where: short stacking energy: -68.817 Base-Backbone interact. energy: -0.024 local terms energy: -78.095288 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -212.165117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.165117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.165117 (E_RNA) where: Base-Base interactions energy: -134.458 where: short stacking energy: -65.578 Base-Backbone interact. energy: -0.055 local terms energy: -77.652076 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -11.310 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -155.939452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.939452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.939452 (E_RNA) where: Base-Base interactions energy: -91.015 where: short stacking energy: -54.855 Base-Backbone interact. energy: -0.240 local terms energy: -64.684620 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -12.133 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: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -87.469569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.469569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.469569 (E_RNA) where: Base-Base interactions energy: -27.774 where: short stacking energy: -23.458 Base-Backbone interact. energy: -0.135 local terms energy: -59.560794 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -10.151 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: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -89.496293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.496293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.496293 (E_RNA) where: Base-Base interactions energy: -36.696 where: short stacking energy: -24.946 Base-Backbone interact. energy: -0.105 local terms energy: -52.694913 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: 0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -90.837362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.837362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.837362 (E_RNA) where: Base-Base interactions energy: -47.200 where: short stacking energy: -41.283 Base-Backbone interact. energy: -0.121 local terms energy: -43.517116 where: bonds (distance) C4'-P energy: -9.713 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -10.957 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: 0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -84.910119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.910119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.910119 (E_RNA) where: Base-Base interactions energy: -41.850 where: short stacking energy: -21.506 Base-Backbone interact. energy: -0.477 local terms energy: -42.582444 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -11.272 flat angles C4'-P-C4' energy: -10.876 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: 2.902 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: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -245.482992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.482992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.482992 (E_RNA) where: Base-Base interactions energy: -158.552 where: short stacking energy: -76.254 Base-Backbone interact. energy: -0.191 local terms energy: -86.739865 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -242.297165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.297165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.297165 (E_RNA) where: Base-Base interactions energy: -168.278 where: short stacking energy: -69.806 Base-Backbone interact. energy: -0.079 local terms energy: -73.940527 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -12.050 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: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -227.649097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.649097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.649097 (E_RNA) where: Base-Base interactions energy: -144.029 where: short stacking energy: -72.373 Base-Backbone interact. energy: -0.212 local terms energy: -83.407518 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -18.970 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -230.149576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.149576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.149576 (E_RNA) where: Base-Base interactions energy: -148.439 where: short stacking energy: -63.447 Base-Backbone interact. energy: -0.035 local terms energy: -81.675047 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -219.522408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.522408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.522408 (E_RNA) where: Base-Base interactions energy: -143.365 where: short stacking energy: -64.549 Base-Backbone interact. energy: -0.571 local terms energy: -75.586650 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -18.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -104.493462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.493462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.493462 (E_RNA) where: Base-Base interactions energy: -41.192 where: short stacking energy: -38.601 Base-Backbone interact. energy: -0.090 local terms energy: -63.211257 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -7.282 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: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -114.679150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.679150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.679150 (E_RNA) where: Base-Base interactions energy: -50.412 where: short stacking energy: -50.412 Base-Backbone interact. energy: -0.102 local terms energy: -64.164674 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -11.229 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: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -86.420259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.420259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.420259 (E_RNA) where: Base-Base interactions energy: -32.314 where: short stacking energy: -27.672 Base-Backbone interact. energy: -0.191 local terms energy: -53.915196 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -84.307295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.307295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.307295 (E_RNA) where: Base-Base interactions energy: -31.330 where: short stacking energy: -28.630 Base-Backbone interact. energy: -0.122 local terms energy: -52.855419 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: 0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -89.021635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.021635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.021635 (E_RNA) where: Base-Base interactions energy: -37.690 where: short stacking energy: -22.870 Base-Backbone interact. energy: -0.076 local terms energy: -51.255621 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -1.549 tors. eta vs tors. theta energy: -4.471 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: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -242.564238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.564238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.564238 (E_RNA) where: Base-Base interactions energy: -166.606 where: short stacking energy: -67.079 Base-Backbone interact. energy: -0.013 local terms energy: -75.945367 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -18.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -239.212337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.212337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.212337 (E_RNA) where: Base-Base interactions energy: -166.377 where: short stacking energy: -71.753 Base-Backbone interact. energy: -0.868 local terms energy: -71.967029 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -231.841537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.841537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.841537 (E_RNA) where: Base-Base interactions energy: -148.549 where: short stacking energy: -61.838 Base-Backbone interact. energy: -0.098 local terms energy: -83.194481 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -218.402226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.402226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.402226 (E_RNA) where: Base-Base interactions energy: -146.597 where: short stacking energy: -63.736 Base-Backbone interact. energy: 0.759 local terms energy: -72.563688 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -194.565106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.565106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.565106 (E_RNA) where: Base-Base interactions energy: -122.351 where: short stacking energy: -54.571 Base-Backbone interact. energy: -0.858 local terms energy: -71.356584 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -11.034 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: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -108.418310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.418310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.418310 (E_RNA) where: Base-Base interactions energy: -43.737 where: short stacking energy: -43.737 Base-Backbone interact. energy: 0.288 local terms energy: -64.968936 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -116.871083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.871083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.871083 (E_RNA) where: Base-Base interactions energy: -57.059 where: short stacking energy: -36.856 Base-Backbone interact. energy: -0.361 local terms energy: -59.451945 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -12.006 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -90.282522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.282522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.282522 (E_RNA) where: Base-Base interactions energy: -32.108 where: short stacking energy: -29.299 Base-Backbone interact. energy: -1.350 local terms energy: -56.824904 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -11.829 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -97.996189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.996189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.996189 (E_RNA) where: Base-Base interactions energy: -36.469 where: short stacking energy: -28.660 Base-Backbone interact. energy: 0.618 local terms energy: -62.145790 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -7.338 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: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -80.148580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.148580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.148580 (E_RNA) where: Base-Base interactions energy: -40.689 where: short stacking energy: -40.522 Base-Backbone interact. energy: -0.058 local terms energy: -39.401385 where: bonds (distance) C4'-P energy: -8.579 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -9.638 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -244.614091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.614091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.614091 (E_RNA) where: Base-Base interactions energy: -159.575 where: short stacking energy: -69.203 Base-Backbone interact. energy: -1.421 local terms energy: -83.617819 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -14.718 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: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -248.241718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.241718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.241718 (E_RNA) where: Base-Base interactions energy: -167.082 where: short stacking energy: -77.777 Base-Backbone interact. energy: -0.051 local terms energy: -81.108851 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -216.206773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.206773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.206773 (E_RNA) where: Base-Base interactions energy: -141.136 where: short stacking energy: -57.834 Base-Backbone interact. energy: -0.518 local terms energy: -74.552974 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -223.186596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.186596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.186596 (E_RNA) where: Base-Base interactions energy: -144.560 where: short stacking energy: -62.489 Base-Backbone interact. energy: -0.194 local terms energy: -78.433416 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -9.127 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: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -186.558279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.558279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.558279 (E_RNA) where: Base-Base interactions energy: -114.238 where: short stacking energy: -61.057 Base-Backbone interact. energy: -1.306 local terms energy: -71.014567 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -15.675 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: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -116.603190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.603190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.603190 (E_RNA) where: Base-Base interactions energy: -50.671 where: short stacking energy: -32.380 Base-Backbone interact. energy: 0.924 local terms energy: -66.856073 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -4.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -126.525885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.525885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.525885 (E_RNA) where: Base-Base interactions energy: -72.654 where: short stacking energy: -37.269 Base-Backbone interact. energy: -0.574 local terms energy: -53.298065 where: bonds (distance) C4'-P energy: -10.685 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -6.460 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: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -86.529996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.529996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.529996 (E_RNA) where: Base-Base interactions energy: -40.509 where: short stacking energy: -40.509 Base-Backbone interact. energy: -0.258 local terms energy: -45.763173 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -12.307 flat angles C4'-P-C4' energy: -11.004 flat angles P-C4'-P energy: -5.099 tors. eta vs tors. theta energy: -0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -84.290583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.290583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.290583 (E_RNA) where: Base-Base interactions energy: -31.125 where: short stacking energy: -29.517 Base-Backbone interact. energy: -0.255 local terms energy: -52.910996 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -11.004 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -2.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -85.508695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.508695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.508695 (E_RNA) where: Base-Base interactions energy: -41.017 where: short stacking energy: -33.352 Base-Backbone interact. energy: -0.336 local terms energy: -44.155147 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -2.335 tors. eta vs tors. theta energy: 0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -240.327412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.327412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.327412 (E_RNA) where: Base-Base interactions energy: -161.114 where: short stacking energy: -68.491 Base-Backbone interact. energy: -1.323 local terms energy: -77.890838 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -229.421574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.421574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.421574 (E_RNA) where: Base-Base interactions energy: -157.052 where: short stacking energy: -63.809 Base-Backbone interact. energy: -0.018 local terms energy: -72.351390 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -11.845 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -20.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -217.019431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.019431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.019431 (E_RNA) where: Base-Base interactions energy: -141.757 where: short stacking energy: -63.688 Base-Backbone interact. energy: -0.098 local terms energy: -75.164244 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -18.708 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: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -224.771701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.771701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.771701 (E_RNA) where: Base-Base interactions energy: -142.593 where: short stacking energy: -67.858 Base-Backbone interact. energy: -0.036 local terms energy: -82.142040 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -221.954035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.954035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.954035 (E_RNA) where: Base-Base interactions energy: -148.689 where: short stacking energy: -64.251 Base-Backbone interact. energy: -0.150 local terms energy: -73.115657 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -18.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -103.901845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.901845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.901845 (E_RNA) where: Base-Base interactions energy: -48.274 where: short stacking energy: -46.837 Base-Backbone interact. energy: -0.243 local terms energy: -55.384828 where: bonds (distance) C4'-P energy: -10.768 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -7.076 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: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -118.431967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.431967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.431967 (E_RNA) where: Base-Base interactions energy: -57.700 where: short stacking energy: -29.726 Base-Backbone interact. energy: -0.510 local terms energy: -60.221448 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -9.051 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: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -118.310922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.310922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.310922 (E_RNA) where: Base-Base interactions energy: -60.556 where: short stacking energy: -27.919 Base-Backbone interact. energy: -0.320 local terms energy: -57.435237 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -3.578 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: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -83.562915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.562915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.562915 (E_RNA) where: Base-Base interactions energy: -39.502 where: short stacking energy: -30.760 Base-Backbone interact. energy: 2.300 local terms energy: -46.360500 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -12.984 flat angles C4'-P-C4' energy: -10.800 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: 3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -84.369480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.369480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.369480 (E_RNA) where: Base-Base interactions energy: -34.612 where: short stacking energy: -27.007 Base-Backbone interact. energy: -1.307 local terms energy: -48.450441 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -10.785 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -242.734709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.734709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.734709 (E_RNA) where: Base-Base interactions energy: -167.241 where: short stacking energy: -73.138 Base-Backbone interact. energy: -0.007 local terms energy: -75.486585 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -19.997 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: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -235.192312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.192312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.192312 (E_RNA) where: Base-Base interactions energy: -153.044 where: short stacking energy: -65.350 Base-Backbone interact. energy: -0.590 local terms energy: -81.557716 where: bonds (distance) C4'-P energy: -10.081 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -23.325 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: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -230.558769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.558769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.558769 (E_RNA) where: Base-Base interactions energy: -155.747 where: short stacking energy: -64.595 Base-Backbone interact. energy: -0.957 local terms energy: -73.855533 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -221.882099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.882099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.882099 (E_RNA) where: Base-Base interactions energy: -148.911 where: short stacking energy: -66.324 Base-Backbone interact. energy: -0.414 local terms energy: -72.557479 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -17.466 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: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -209.520638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.520638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.520638 (E_RNA) where: Base-Base interactions energy: -136.834 where: short stacking energy: -59.317 Base-Backbone interact. energy: -0.134 local terms energy: -72.552605 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -10.608 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: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -112.400810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.400810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.400810 (E_RNA) where: Base-Base interactions energy: -44.183 where: short stacking energy: -42.249 Base-Backbone interact. energy: -0.007 local terms energy: -68.211432 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -13.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -93.536944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.536944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.536944 (E_RNA) where: Base-Base interactions energy: -44.538 where: short stacking energy: -29.735 Base-Backbone interact. energy: -0.209 local terms energy: -48.790132 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -7.640 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: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -90.773723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.773723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.773723 (E_RNA) where: Base-Base interactions energy: -43.039 where: short stacking energy: -43.039 Base-Backbone interact. energy: -0.225 local terms energy: -47.510305 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -9.663 flat angles C4'-P-C4' energy: -10.038 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -7.316 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: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -81.067516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.067516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.067516 (E_RNA) where: Base-Base interactions energy: -28.898 where: short stacking energy: -25.778 Base-Backbone interact. energy: -0.029 local terms energy: -52.139972 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -10.039 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -3.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -102.752310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.752310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.752310 (E_RNA) where: Base-Base interactions energy: -48.460 where: short stacking energy: -38.463 Base-Backbone interact. energy: -0.732 local terms energy: -53.560072 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -3.632 tors. eta vs tors. theta energy: -9.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -248.718184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.718184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.718184 (E_RNA) where: Base-Base interactions energy: -167.930 where: short stacking energy: -70.016 Base-Backbone interact. energy: -0.014 local terms energy: -80.774491 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -239.112878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.112878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.112878 (E_RNA) where: Base-Base interactions energy: -159.728 where: short stacking energy: -63.621 Base-Backbone interact. energy: -0.325 local terms energy: -79.060210 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -191.552805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.552805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.552805 (E_RNA) where: Base-Base interactions energy: -121.476 where: short stacking energy: -66.588 Base-Backbone interact. energy: -1.076 local terms energy: -69.000961 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -17.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -208.055323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.055323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.055323 (E_RNA) where: Base-Base interactions energy: -134.010 where: short stacking energy: -65.517 Base-Backbone interact. energy: -0.990 local terms energy: -73.055758 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -204.257373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.257373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.257373 (E_RNA) where: Base-Base interactions energy: -130.169 where: short stacking energy: -61.529 Base-Backbone interact. energy: -0.340 local terms energy: -73.748656 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -12.266 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: 250 Temperature: 1.150000 Total energy: -122.491959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.491959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.491959 (E_RNA) where: Base-Base interactions energy: -54.180 where: short stacking energy: -54.180 Base-Backbone interact. energy: 1.602 local terms energy: -69.913939 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -13.750 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: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -93.420114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.420114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.420114 (E_RNA) where: Base-Base interactions energy: -36.381 where: short stacking energy: -36.381 Base-Backbone interact. energy: -0.099 local terms energy: -56.940569 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -105.183258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.183258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.183258 (E_RNA) where: Base-Base interactions energy: -53.093 where: short stacking energy: -32.599 Base-Backbone interact. energy: -0.224 local terms energy: -51.866461 where: bonds (distance) C4'-P energy: -9.026 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -6.498 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: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -92.939137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.939137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.939137 (E_RNA) where: Base-Base interactions energy: -32.718 where: short stacking energy: -32.718 Base-Backbone interact. energy: -0.190 local terms energy: -60.031453 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -0.531 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: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -110.797812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.797812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.797812 (E_RNA) where: Base-Base interactions energy: -64.056 where: short stacking energy: -41.864 Base-Backbone interact. energy: -0.039 local terms energy: -46.702660 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -11.433 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: 0.974 tors. eta vs tors. theta energy: -11.048 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: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -246.916005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.916005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.916005 (E_RNA) where: Base-Base interactions energy: -162.064 where: short stacking energy: -75.207 Base-Backbone interact. energy: -0.033 local terms energy: -84.819088 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -11.427 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: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -241.420391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.420391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.420391 (E_RNA) where: Base-Base interactions energy: -159.672 where: short stacking energy: -63.426 Base-Backbone interact. energy: -0.001 local terms energy: -81.747261 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -204.646717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.646717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.646717 (E_RNA) where: Base-Base interactions energy: -133.967 where: short stacking energy: -60.783 Base-Backbone interact. energy: -0.025 local terms energy: -70.654504 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -11.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -201.798171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.798171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.798171 (E_RNA) where: Base-Base interactions energy: -131.068 where: short stacking energy: -55.604 Base-Backbone interact. energy: -0.924 local terms energy: -69.806336 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -214.579913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.579913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.579913 (E_RNA) where: Base-Base interactions energy: -131.380 where: short stacking energy: -67.449 Base-Backbone interact. energy: -0.806 local terms energy: -82.393524 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -18.238 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -99.060271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.060271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.060271 (E_RNA) where: Base-Base interactions energy: -43.166 where: short stacking energy: -34.417 Base-Backbone interact. energy: -0.068 local terms energy: -55.825521 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -9.050 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -8.191 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: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -96.595345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.595345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.595345 (E_RNA) where: Base-Base interactions energy: -42.374 where: short stacking energy: -33.016 Base-Backbone interact. energy: -0.292 local terms energy: -53.928982 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -10.047 flat angles C4'-P-C4' energy: -11.402 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -8.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -115.297530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.297530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.297530 (E_RNA) where: Base-Base interactions energy: -55.109 where: short stacking energy: -31.689 Base-Backbone interact. energy: -0.008 local terms energy: -60.179795 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -10.269 flat angles P-C4'-P energy: -3.062 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: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -88.952584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.952584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.952584 (E_RNA) where: Base-Base interactions energy: -37.407 where: short stacking energy: -25.177 Base-Backbone interact. energy: 1.126 local terms energy: -52.671851 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -0.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -84.692298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.692298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.692298 (E_RNA) where: Base-Base interactions energy: -28.244 where: short stacking energy: -28.244 Base-Backbone interact. energy: -0.087 local terms energy: -56.361359 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -11.650 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -248.298761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.298761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.298761 (E_RNA) where: Base-Base interactions energy: -165.843 where: short stacking energy: -68.761 Base-Backbone interact. energy: -0.008 local terms energy: -82.448309 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -9.685 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: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -239.091587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.091587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.091587 (E_RNA) where: Base-Base interactions energy: -157.554 where: short stacking energy: -68.724 Base-Backbone interact. energy: -0.037 local terms energy: -81.500756 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -212.495271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.495271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.495271 (E_RNA) where: Base-Base interactions energy: -136.658 where: short stacking energy: -64.510 Base-Backbone interact. energy: -0.255 local terms energy: -75.582321 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -218.719997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.719997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.719997 (E_RNA) where: Base-Base interactions energy: -152.280 where: short stacking energy: -70.083 Base-Backbone interact. energy: -0.017 local terms energy: -66.422917 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -9.607 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -15.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -220.107810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.107810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.107810 (E_RNA) where: Base-Base interactions energy: -146.107 where: short stacking energy: -67.362 Base-Backbone interact. energy: -0.580 local terms energy: -73.420416 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -120.069975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.069975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.069975 (E_RNA) where: Base-Base interactions energy: -52.024 where: short stacking energy: -40.924 Base-Backbone interact. energy: -0.380 local terms energy: -67.666632 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -8.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -99.215500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.215500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.215500 (E_RNA) where: Base-Base interactions energy: -50.131 where: short stacking energy: -31.277 Base-Backbone interact. energy: 1.191 local terms energy: -50.274926 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -83.549941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.549941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.549941 (E_RNA) where: Base-Base interactions energy: -30.155 where: short stacking energy: -30.134 Base-Backbone interact. energy: -0.047 local terms energy: -53.347532 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -8.111 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -101.761057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.761057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.761057 (E_RNA) where: Base-Base interactions energy: -36.346 where: short stacking energy: -34.180 Base-Backbone interact. energy: -0.011 local terms energy: -65.403719 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -10.973 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -11.705 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: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -82.942927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.942927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.942927 (E_RNA) where: Base-Base interactions energy: -30.152 where: short stacking energy: -30.152 Base-Backbone interact. energy: -0.089 local terms energy: -52.701762 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -7.000 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -5.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -245.303469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.303469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.303469 (E_RNA) where: Base-Base interactions energy: -161.224 where: short stacking energy: -62.209 Base-Backbone interact. energy: -0.089 local terms energy: -83.990050 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -222.906288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.906288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.906288 (E_RNA) where: Base-Base interactions energy: -148.076 where: short stacking energy: -72.218 Base-Backbone interact. energy: -0.000 local terms energy: -74.830426 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -5.854 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: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -237.878076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.878076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.878076 (E_RNA) where: Base-Base interactions energy: -159.576 where: short stacking energy: -68.755 Base-Backbone interact. energy: -0.325 local terms energy: -77.977980 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -10.647 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: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -220.824028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.824028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.824028 (E_RNA) where: Base-Base interactions energy: -141.446 where: short stacking energy: -70.970 Base-Backbone interact. energy: -0.037 local terms energy: -79.340616 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -23.233 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: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -211.083841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.083841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.083841 (E_RNA) where: Base-Base interactions energy: -144.447 where: short stacking energy: -58.622 Base-Backbone interact. energy: -0.015 local terms energy: -66.621785 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -7.255 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -18.570 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: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -100.704576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.704576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.704576 (E_RNA) where: Base-Base interactions energy: -41.989 where: short stacking energy: -41.989 Base-Backbone interact. energy: -0.134 local terms energy: -58.581876 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -100.795275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.795275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.795275 (E_RNA) where: Base-Base interactions energy: -47.458 where: short stacking energy: -32.255 Base-Backbone interact. energy: -0.055 local terms energy: -53.282191 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -7.383 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: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -98.315383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.315383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.315383 (E_RNA) where: Base-Base interactions energy: -54.095 where: short stacking energy: -31.282 Base-Backbone interact. energy: -0.166 local terms energy: -44.054793 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -11.436 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -84.282924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.282924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.282924 (E_RNA) where: Base-Base interactions energy: -33.293 where: short stacking energy: -33.293 Base-Backbone interact. energy: -0.175 local terms energy: -50.814198 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -11.094 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -84.386876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.386876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.386876 (E_RNA) where: Base-Base interactions energy: -30.569 where: short stacking energy: -28.855 Base-Backbone interact. energy: -0.187 local terms energy: -53.631191 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -6.383 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -233.756091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.756091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.756091 (E_RNA) where: Base-Base interactions energy: -145.183 where: short stacking energy: -80.734 Base-Backbone interact. energy: -1.734 local terms energy: -86.838864 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -11.796 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: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -237.986176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.986176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.986176 (E_RNA) where: Base-Base interactions energy: -162.636 where: short stacking energy: -67.936 Base-Backbone interact. energy: -0.007 local terms energy: -75.343346 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -243.906158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.906158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.906158 (E_RNA) where: Base-Base interactions energy: -165.891 where: short stacking energy: -69.198 Base-Backbone interact. energy: -0.267 local terms energy: -77.748295 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -227.709553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.709553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.709553 (E_RNA) where: Base-Base interactions energy: -148.402 where: short stacking energy: -60.961 Base-Backbone interact. energy: -0.915 local terms energy: -78.392424 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -19.749 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: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -224.034465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.034465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.034465 (E_RNA) where: Base-Base interactions energy: -144.677 where: short stacking energy: -71.876 Base-Backbone interact. energy: -0.025 local terms energy: -79.332580 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -19.076 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: 254 Temperature: 1.150000 Total energy: -105.285515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.285515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.285515 (E_RNA) where: Base-Base interactions energy: -39.477 where: short stacking energy: -39.477 Base-Backbone interact. energy: -0.042 local terms energy: -65.766523 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -8.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -113.338037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.338037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.338037 (E_RNA) where: Base-Base interactions energy: -62.405 where: short stacking energy: -31.645 Base-Backbone interact. energy: -0.239 local terms energy: -50.693870 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -93.890851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.890851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.890851 (E_RNA) where: Base-Base interactions energy: -43.080 where: short stacking energy: -38.715 Base-Backbone interact. energy: -0.294 local terms energy: -50.516925 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -11.686 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -3.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -90.369714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.369714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.369714 (E_RNA) where: Base-Base interactions energy: -37.576 where: short stacking energy: -37.576 Base-Backbone interact. energy: -1.409 local terms energy: -51.385121 where: bonds (distance) C4'-P energy: -11.476 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -8.001 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -5.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -84.655254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.655254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.655254 (E_RNA) where: Base-Base interactions energy: -31.753 where: short stacking energy: -29.674 Base-Backbone interact. energy: -0.052 local terms energy: -52.850483 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -8.819 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -7.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -237.868068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.868068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.868068 (E_RNA) where: Base-Base interactions energy: -159.727 where: short stacking energy: -66.550 Base-Backbone interact. energy: -0.045 local terms energy: -78.096413 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -238.404655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.404655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.404655 (E_RNA) where: Base-Base interactions energy: -154.623 where: short stacking energy: -63.613 Base-Backbone interact. energy: 0.119 local terms energy: -83.900900 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -235.677710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.677710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.677710 (E_RNA) where: Base-Base interactions energy: -156.201 where: short stacking energy: -72.336 Base-Backbone interact. energy: -0.001 local terms energy: -79.475104 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -20.759 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: 255 Temperature: 1.050000 Total energy: -224.552783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.552783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.552783 (E_RNA) where: Base-Base interactions energy: -145.805 where: short stacking energy: -68.911 Base-Backbone interact. energy: -0.002 local terms energy: -78.746063 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -18.883 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: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -229.597307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.597307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.597307 (E_RNA) where: Base-Base interactions energy: -155.147 where: short stacking energy: -72.801 Base-Backbone interact. energy: -0.853 local terms energy: -73.597076 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -11.391 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -104.254913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.254913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.254913 (E_RNA) where: Base-Base interactions energy: -40.462 where: short stacking energy: -37.281 Base-Backbone interact. energy: -0.045 local terms energy: -63.748109 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -8.214 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: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -126.868565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.868565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.868565 (E_RNA) where: Base-Base interactions energy: -66.738 where: short stacking energy: -41.875 Base-Backbone interact. energy: 1.055 local terms energy: -61.185439 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -8.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -99.561417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.561417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.561417 (E_RNA) where: Base-Base interactions energy: -34.612 where: short stacking energy: -24.839 Base-Backbone interact. energy: 0.030 local terms energy: -64.979603 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -6.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -92.002077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.002077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.002077 (E_RNA) where: Base-Base interactions energy: -48.777 where: short stacking energy: -39.181 Base-Backbone interact. energy: -0.551 local terms energy: -42.673580 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -8.501 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -3.708 tors. eta vs tors. theta energy: -7.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -76.694929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.694929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.694929 (E_RNA) where: Base-Base interactions energy: -36.080 where: short stacking energy: -26.476 Base-Backbone interact. energy: 2.334 local terms energy: -42.948387 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -9.822 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: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -245.848101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.848101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.848101 (E_RNA) where: Base-Base interactions energy: -167.235 where: short stacking energy: -67.838 Base-Backbone interact. energy: -0.283 local terms energy: -78.330376 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -18.988 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: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -233.600496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.600496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.600496 (E_RNA) where: Base-Base interactions energy: -160.562 where: short stacking energy: -68.055 Base-Backbone interact. energy: -0.758 local terms energy: -72.281026 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -11.202 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -216.588294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.588294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.588294 (E_RNA) where: Base-Base interactions energy: -137.079 where: short stacking energy: -65.968 Base-Backbone interact. energy: -0.780 local terms energy: -78.730035 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -217.812569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.812569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.812569 (E_RNA) where: Base-Base interactions energy: -148.646 where: short stacking energy: -66.656 Base-Backbone interact. energy: -0.282 local terms energy: -68.884989 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -6.463 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: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -240.060699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.060699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.060699 (E_RNA) where: Base-Base interactions energy: -162.208 where: short stacking energy: -69.750 Base-Backbone interact. energy: -0.182 local terms energy: -77.670725 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -20.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -102.689091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.689091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.689091 (E_RNA) where: Base-Base interactions energy: -49.241 where: short stacking energy: -43.427 Base-Backbone interact. energy: -0.212 local terms energy: -53.236392 where: bonds (distance) C4'-P energy: -10.540 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -10.607 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -103.747162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.747162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.747162 (E_RNA) where: Base-Base interactions energy: -45.213 where: short stacking energy: -43.875 Base-Backbone interact. energy: -0.063 local terms energy: -58.470586 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -10.907 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -10.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -92.556410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.556410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.556410 (E_RNA) where: Base-Base interactions energy: -42.175 where: short stacking energy: -29.545 Base-Backbone interact. energy: -0.535 local terms energy: -49.846957 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -82.150658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.150658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.150658 (E_RNA) where: Base-Base interactions energy: -36.717 where: short stacking energy: -36.717 Base-Backbone interact. energy: -0.081 local terms energy: -45.353095 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -7.851 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -2.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -83.829158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.829158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.829158 (E_RNA) where: Base-Base interactions energy: -34.309 where: short stacking energy: -28.001 Base-Backbone interact. energy: -0.285 local terms energy: -49.234960 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -12.229 flat angles C4'-P-C4' energy: -8.186 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -4.810 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: 257 Temperature: 0.900000 Total energy: -238.971959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.971959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.971959 (E_RNA) where: Base-Base interactions energy: -157.650 where: short stacking energy: -64.248 Base-Backbone interact. energy: -0.419 local terms energy: -80.903021 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -231.803569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.803569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.803569 (E_RNA) where: Base-Base interactions energy: -151.355 where: short stacking energy: -65.953 Base-Backbone interact. energy: -0.522 local terms energy: -79.926927 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -237.255334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.255334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.255334 (E_RNA) where: Base-Base interactions energy: -153.307 where: short stacking energy: -71.405 Base-Backbone interact. energy: 0.014 local terms energy: -83.962304 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -227.384029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.384029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.384029 (E_RNA) where: Base-Base interactions energy: -153.562 where: short stacking energy: -69.543 Base-Backbone interact. energy: -2.050 local terms energy: -71.771330 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -218.960070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.960070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.960070 (E_RNA) where: Base-Base interactions energy: -144.920 where: short stacking energy: -67.347 Base-Backbone interact. energy: -0.554 local terms energy: -73.485486 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -13.149 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: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -93.590522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.590522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.590522 (E_RNA) where: Base-Base interactions energy: -37.671 where: short stacking energy: -31.535 Base-Backbone interact. energy: -0.900 local terms energy: -55.019621 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: 0.943 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: 257 Temperature: 1.200000 Total energy: -98.609052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.609052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.609052 (E_RNA) where: Base-Base interactions energy: -40.897 where: short stacking energy: -33.413 Base-Backbone interact. energy: -0.165 local terms energy: -57.547751 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -5.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -93.707993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.707993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.707993 (E_RNA) where: Base-Base interactions energy: -40.278 where: short stacking energy: -30.386 Base-Backbone interact. energy: -0.111 local terms energy: -53.318713 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -9.237 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -4.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -92.707288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.707288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.707288 (E_RNA) where: Base-Base interactions energy: -41.555 where: short stacking energy: -24.132 Base-Backbone interact. energy: -0.168 local terms energy: -50.983835 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -9.690 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -6.648 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: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -81.656948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.656948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.656948 (E_RNA) where: Base-Base interactions energy: -37.712 where: short stacking energy: -36.957 Base-Backbone interact. energy: -0.283 local terms energy: -43.662463 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -9.511 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -236.427786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.427786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.427786 (E_RNA) where: Base-Base interactions energy: -159.732 where: short stacking energy: -69.489 Base-Backbone interact. energy: -0.017 local terms energy: -76.678181 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -238.056418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.056418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.056418 (E_RNA) where: Base-Base interactions energy: -156.649 where: short stacking energy: -67.267 Base-Backbone interact. energy: -0.014 local terms energy: -81.393442 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -18.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -229.476526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.476526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.476526 (E_RNA) where: Base-Base interactions energy: -149.128 where: short stacking energy: -63.439 Base-Backbone interact. energy: -0.542 local terms energy: -79.806092 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -229.422527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.422527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.422527 (E_RNA) where: Base-Base interactions energy: -152.890 where: short stacking energy: -68.489 Base-Backbone interact. energy: -0.568 local terms energy: -75.964375 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -10.853 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: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -214.049066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.049066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.049066 (E_RNA) where: Base-Base interactions energy: -136.399 where: short stacking energy: -62.483 Base-Backbone interact. energy: -0.469 local terms energy: -77.181127 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -19.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -109.301177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.301177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.301177 (E_RNA) where: Base-Base interactions energy: -51.337 where: short stacking energy: -51.337 Base-Backbone interact. energy: 0.771 local terms energy: -58.735004 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -11.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -92.241730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.241730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.241730 (E_RNA) where: Base-Base interactions energy: -47.401 where: short stacking energy: -38.445 Base-Backbone interact. energy: -0.079 local terms energy: -44.761486 where: bonds (distance) C4'-P energy: -10.136 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -6.284 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -4.829 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: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -123.619360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.619360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.619360 (E_RNA) where: Base-Base interactions energy: -60.762 where: short stacking energy: -35.058 Base-Backbone interact. energy: -0.854 local terms energy: -62.003575 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -11.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -89.835607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.835607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.835607 (E_RNA) where: Base-Base interactions energy: -35.268 where: short stacking energy: -32.774 Base-Backbone interact. energy: -0.434 local terms energy: -54.134011 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -8.064 flat angles P-C4'-P energy: -10.562 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: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -88.862643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.862643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.862643 (E_RNA) where: Base-Base interactions energy: -45.618 where: short stacking energy: -19.777 Base-Backbone interact. energy: -0.187 local terms energy: -43.057392 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -7.260 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: 1.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -243.928872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.928872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.928872 (E_RNA) where: Base-Base interactions energy: -161.826 where: short stacking energy: -70.780 Base-Backbone interact. energy: -0.438 local terms energy: -81.664933 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -247.363187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.363187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.363187 (E_RNA) where: Base-Base interactions energy: -167.725 where: short stacking energy: -69.136 Base-Backbone interact. energy: -0.085 local terms energy: -79.553954 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -237.021326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.021326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.021326 (E_RNA) where: Base-Base interactions energy: -155.833 where: short stacking energy: -68.776 Base-Backbone interact. energy: -1.459 local terms energy: -79.728813 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -208.588806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.588806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.588806 (E_RNA) where: Base-Base interactions energy: -139.225 where: short stacking energy: -64.449 Base-Backbone interact. energy: 0.148 local terms energy: -69.511774 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -15.757 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: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -212.009162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.009162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.009162 (E_RNA) where: Base-Base interactions energy: -137.013 where: short stacking energy: -62.819 Base-Backbone interact. energy: 0.886 local terms energy: -75.882207 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -17.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -140.020924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.020924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.020924 (E_RNA) where: Base-Base interactions energy: -90.875 where: short stacking energy: -49.678 Base-Backbone interact. energy: -0.103 local terms energy: -49.042361 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -9.365 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -8.403 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: 259 Temperature: 1.200000 Total energy: -97.191009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.191009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.191009 (E_RNA) where: Base-Base interactions energy: -39.676 where: short stacking energy: -35.480 Base-Backbone interact. energy: 0.079 local terms energy: -57.594168 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -89.479897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.479897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.479897 (E_RNA) where: Base-Base interactions energy: -33.868 where: short stacking energy: -29.408 Base-Backbone interact. energy: 0.001 local terms energy: -55.613240 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -92.819811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.819811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.819811 (E_RNA) where: Base-Base interactions energy: -41.728 where: short stacking energy: -33.414 Base-Backbone interact. energy: -0.855 local terms energy: -50.237247 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -11.561 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -3.414 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: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -85.669497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.669497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.669497 (E_RNA) where: Base-Base interactions energy: -29.717 where: short stacking energy: -29.717 Base-Backbone interact. energy: -0.019 local terms energy: -55.933013 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -4.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -242.071173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.071173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.071173 (E_RNA) where: Base-Base interactions energy: -162.225 where: short stacking energy: -69.152 Base-Backbone interact. energy: -1.546 local terms energy: -78.300345 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -239.814081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.814081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.814081 (E_RNA) where: Base-Base interactions energy: -158.427 where: short stacking energy: -64.860 Base-Backbone interact. energy: -0.634 local terms energy: -80.753060 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -216.264328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.264328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.264328 (E_RNA) where: Base-Base interactions energy: -139.037 where: short stacking energy: -67.167 Base-Backbone interact. energy: -0.245 local terms energy: -76.982210 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -16.888 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: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -196.732586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.732586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.732586 (E_RNA) where: Base-Base interactions energy: -122.774 where: short stacking energy: -63.685 Base-Backbone interact. energy: -0.449 local terms energy: -73.509709 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -6.739 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: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -210.533640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.533640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.533640 (E_RNA) where: Base-Base interactions energy: -139.058 where: short stacking energy: -62.954 Base-Backbone interact. energy: 0.269 local terms energy: -71.744168 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -161.968063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.968063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.968063 (E_RNA) where: Base-Base interactions energy: -107.639 where: short stacking energy: -51.249 Base-Backbone interact. energy: 0.790 local terms energy: -55.118853 where: bonds (distance) C4'-P energy: -6.648 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -8.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -107.390667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.390667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.390667 (E_RNA) where: Base-Base interactions energy: -54.712 where: short stacking energy: -31.456 Base-Backbone interact. energy: 0.499 local terms energy: -53.178140 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -9.124 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -3.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -86.211288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.211288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.211288 (E_RNA) where: Base-Base interactions energy: -44.061 where: short stacking energy: -44.061 Base-Backbone interact. energy: -0.018 local terms energy: -42.132386 where: bonds (distance) C4'-P energy: -10.085 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -5.137 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -6.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -88.697458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.697458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.697458 (E_RNA) where: Base-Base interactions energy: -31.770 where: short stacking energy: -31.770 Base-Backbone interact. energy: -0.134 local terms energy: -56.794182 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -80.987404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.987404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.987404 (E_RNA) where: Base-Base interactions energy: -33.230 where: short stacking energy: -15.017 Base-Backbone interact. energy: -0.115 local terms energy: -47.642079 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: 4.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -244.784857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.784857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.784857 (E_RNA) where: Base-Base interactions energy: -159.344 where: short stacking energy: -74.636 Base-Backbone interact. energy: -0.051 local terms energy: -85.390341 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -23.594 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: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -235.743702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.743702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.743702 (E_RNA) where: Base-Base interactions energy: -158.028 where: short stacking energy: -69.539 Base-Backbone interact. energy: -0.782 local terms energy: -76.934138 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -22.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -214.406455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.406455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.406455 (E_RNA) where: Base-Base interactions energy: -140.954 where: short stacking energy: -64.215 Base-Backbone interact. energy: -0.174 local terms energy: -73.278574 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -13.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -217.929380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.929380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.929380 (E_RNA) where: Base-Base interactions energy: -140.176 where: short stacking energy: -65.815 Base-Backbone interact. energy: -0.810 local terms energy: -76.943651 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -21.217 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: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -225.986262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.986262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.986262 (E_RNA) where: Base-Base interactions energy: -148.990 where: short stacking energy: -74.362 Base-Backbone interact. energy: -0.006 local terms energy: -76.989617 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -8.967 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: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -173.700030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.700030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.700030 (E_RNA) where: Base-Base interactions energy: -111.891 where: short stacking energy: -55.178 Base-Backbone interact. energy: -0.111 local terms energy: -61.698006 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -8.872 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -103.792145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.792145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.792145 (E_RNA) where: Base-Base interactions energy: -41.234 where: short stacking energy: -37.169 Base-Backbone interact. energy: 0.364 local terms energy: -62.921981 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -92.870915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.870915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.870915 (E_RNA) where: Base-Base interactions energy: -36.474 where: short stacking energy: -34.115 Base-Backbone interact. energy: 0.493 local terms energy: -56.890512 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -8.568 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -88.655786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.655786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.655786 (E_RNA) where: Base-Base interactions energy: -35.991 where: short stacking energy: -33.829 Base-Backbone interact. energy: -0.008 local terms energy: -52.656723 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -10.612 flat angles P-C4'-P energy: -3.641 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -77.789038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.789038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.789038 (E_RNA) where: Base-Base interactions energy: -18.232 where: short stacking energy: -17.523 Base-Backbone interact. energy: 0.487 local terms energy: -60.043773 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -3.729 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: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -244.675157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.675157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.675157 (E_RNA) where: Base-Base interactions energy: -158.713 where: short stacking energy: -69.001 Base-Backbone interact. energy: -0.075 local terms energy: -85.887034 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -22.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -235.510911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.510911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.510911 (E_RNA) where: Base-Base interactions energy: -153.490 where: short stacking energy: -70.955 Base-Backbone interact. energy: -0.032 local terms energy: -81.988550 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -13.878 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: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -220.356340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.356340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.356340 (E_RNA) where: Base-Base interactions energy: -144.704 where: short stacking energy: -69.570 Base-Backbone interact. energy: -0.290 local terms energy: -75.362340 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -21.933 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: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -223.322344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.322344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.322344 (E_RNA) where: Base-Base interactions energy: -154.076 where: short stacking energy: -68.076 Base-Backbone interact. energy: -0.023 local terms energy: -69.223148 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -11.014 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -20.213 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: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -207.992365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.992365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.992365 (E_RNA) where: Base-Base interactions energy: -138.294 where: short stacking energy: -72.008 Base-Backbone interact. energy: -0.131 local terms energy: -69.567413 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -11.122 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -17.750 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: 262 Temperature: 1.150000 Total energy: -173.217355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.217355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.217355 (E_RNA) where: Base-Base interactions energy: -111.139 where: short stacking energy: -52.143 Base-Backbone interact. energy: -0.828 local terms energy: -61.251113 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: -12.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -108.221890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.221890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.221890 (E_RNA) where: Base-Base interactions energy: -46.591 where: short stacking energy: -46.791 Base-Backbone interact. energy: -0.091 local terms energy: -61.539726 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -8.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -91.971554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.971554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.971554 (E_RNA) where: Base-Base interactions energy: -46.096 where: short stacking energy: -27.703 Base-Backbone interact. energy: -0.239 local terms energy: -45.636832 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -1.950 tors. eta vs tors. theta energy: 2.272 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: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -95.212678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.212678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.212678 (E_RNA) where: Base-Base interactions energy: -32.525 where: short stacking energy: -32.525 Base-Backbone interact. energy: -0.240 local terms energy: -62.447735 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -9.126 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: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -84.123174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.123174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.123174 (E_RNA) where: Base-Base interactions energy: -35.846 where: short stacking energy: -32.585 Base-Backbone interact. energy: 1.192 local terms energy: -49.469704 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -10.310 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -0.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -246.630260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.630260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.630260 (E_RNA) where: Base-Base interactions energy: -157.572 where: short stacking energy: -73.174 Base-Backbone interact. energy: -0.001 local terms energy: -89.056913 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -24.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -232.019757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.019757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.019757 (E_RNA) where: Base-Base interactions energy: -151.893 where: short stacking energy: -70.493 Base-Backbone interact. energy: -0.081 local terms energy: -80.046335 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -226.745658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.745658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.745658 (E_RNA) where: Base-Base interactions energy: -150.477 where: short stacking energy: -65.903 Base-Backbone interact. energy: -1.239 local terms energy: -75.029704 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -18.626 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: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -205.262448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.262448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.262448 (E_RNA) where: Base-Base interactions energy: -138.990 where: short stacking energy: -65.423 Base-Backbone interact. energy: -0.014 local terms energy: -66.257632 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -10.121 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -15.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -212.960379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.960379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.960379 (E_RNA) where: Base-Base interactions energy: -135.300 where: short stacking energy: -64.088 Base-Backbone interact. energy: -0.006 local terms energy: -77.654544 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -12.144 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -21.983 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: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -231.913774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.913774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.913774 (E_RNA) where: Base-Base interactions energy: -154.265 where: short stacking energy: -69.212 Base-Backbone interact. energy: -0.984 local terms energy: -76.665143 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -7.934 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: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -86.903706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.903706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.903706 (E_RNA) where: Base-Base interactions energy: -36.595 where: short stacking energy: -36.595 Base-Backbone interact. energy: -0.195 local terms energy: -50.113837 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -1.168 tors. eta vs tors. theta energy: -2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -108.776738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.776738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.776738 (E_RNA) where: Base-Base interactions energy: -60.678 where: short stacking energy: -34.472 Base-Backbone interact. energy: -0.183 local terms energy: -47.916499 where: bonds (distance) C4'-P energy: -10.032 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -85.172368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.172368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.172368 (E_RNA) where: Base-Base interactions energy: -35.887 where: short stacking energy: -35.887 Base-Backbone interact. energy: -0.065 local terms energy: -49.220514 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -11.788 flat angles P-C4'-P energy: -8.699 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: 263 Temperature: 1.350000 Total energy: -83.204260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.204260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.204260 (E_RNA) where: Base-Base interactions energy: -29.749 where: short stacking energy: -21.307 Base-Backbone interact. energy: 0.067 local terms energy: -53.522645 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -5.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -240.055476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.055476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.055476 (E_RNA) where: Base-Base interactions energy: -156.668 where: short stacking energy: -72.713 Base-Backbone interact. energy: -0.112 local terms energy: -83.275521 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -21.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -224.203680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.203680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.203680 (E_RNA) where: Base-Base interactions energy: -143.585 where: short stacking energy: -69.396 Base-Backbone interact. energy: -0.413 local terms energy: -80.205520 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -237.507622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.507622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.507622 (E_RNA) where: Base-Base interactions energy: -155.728 where: short stacking energy: -73.098 Base-Backbone interact. energy: -0.100 local terms energy: -81.679332 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -227.856237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.856237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.856237 (E_RNA) where: Base-Base interactions energy: -159.118 where: short stacking energy: -66.190 Base-Backbone interact. energy: 0.279 local terms energy: -69.017650 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -19.938 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: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -197.157457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.157457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.157457 (E_RNA) where: Base-Base interactions energy: -129.189 where: short stacking energy: -49.780 Base-Backbone interact. energy: 0.088 local terms energy: -68.055618 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -10.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -211.575990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.575990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.575990 (E_RNA) where: Base-Base interactions energy: -138.992 where: short stacking energy: -62.122 Base-Backbone interact. energy: -0.011 local terms energy: -72.573236 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -10.996 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -108.635603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.635603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.635603 (E_RNA) where: Base-Base interactions energy: -59.496 where: short stacking energy: -46.281 Base-Backbone interact. energy: -0.289 local terms energy: -48.850133 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -5.500 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: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -89.898278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.898278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.898278 (E_RNA) where: Base-Base interactions energy: -34.822 where: short stacking energy: -34.822 Base-Backbone interact. energy: -0.099 local terms energy: -54.977463 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -9.440 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -82.344144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.344144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.344144 (E_RNA) where: Base-Base interactions energy: -30.839 where: short stacking energy: -30.839 Base-Backbone interact. energy: -0.528 local terms energy: -50.977257 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -0.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -76.789681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.789681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.789681 (E_RNA) where: Base-Base interactions energy: -25.819 where: short stacking energy: -21.353 Base-Backbone interact. energy: -0.195 local terms energy: -50.776119 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: 0.719 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: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -239.975679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.975679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.975679 (E_RNA) where: Base-Base interactions energy: -166.633 where: short stacking energy: -67.202 Base-Backbone interact. energy: 1.158 local terms energy: -74.500127 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -239.726631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.726631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.726631 (E_RNA) where: Base-Base interactions energy: -158.293 where: short stacking energy: -67.997 Base-Backbone interact. energy: -1.105 local terms energy: -80.328060 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -22.331 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: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -228.751107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.751107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.751107 (E_RNA) where: Base-Base interactions energy: -149.558 where: short stacking energy: -68.967 Base-Backbone interact. energy: -0.543 local terms energy: -78.649523 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -205.159196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.159196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.159196 (E_RNA) where: Base-Base interactions energy: -134.655 where: short stacking energy: -62.224 Base-Backbone interact. energy: -0.141 local terms energy: -70.362919 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -216.717129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.717129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.717129 (E_RNA) where: Base-Base interactions energy: -148.643 where: short stacking energy: -63.255 Base-Backbone interact. energy: -0.063 local terms energy: -68.011228 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -6.417 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: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -203.323718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.323718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.323718 (E_RNA) where: Base-Base interactions energy: -131.078 where: short stacking energy: -57.525 Base-Backbone interact. energy: -0.898 local terms energy: -71.346960 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -14.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -103.454218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.454218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.454218 (E_RNA) where: Base-Base interactions energy: -47.447 where: short stacking energy: -47.447 Base-Backbone interact. energy: 1.017 local terms energy: -57.023687 where: bonds (distance) C4'-P energy: -9.267 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -6.665 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: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -100.090149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.090149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.090149 (E_RNA) where: Base-Base interactions energy: -46.242 where: short stacking energy: -40.446 Base-Backbone interact. energy: -0.264 local terms energy: -53.583964 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -2.802 tors. eta vs tors. theta energy: -7.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -77.899302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.899302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.899302 (E_RNA) where: Base-Base interactions energy: -31.716 where: short stacking energy: -31.716 Base-Backbone interact. energy: -0.821 local terms energy: -45.362947 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: 2.161 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: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -81.502444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.502444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.502444 (E_RNA) where: Base-Base interactions energy: -31.078 where: short stacking energy: -25.482 Base-Backbone interact. energy: -0.218 local terms energy: -50.207094 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -8.999 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: 1.076 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: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -245.809861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.809861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.809861 (E_RNA) where: Base-Base interactions energy: -171.884 where: short stacking energy: -71.390 Base-Backbone interact. energy: -0.524 local terms energy: -73.402227 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -242.035806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.035806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.035806 (E_RNA) where: Base-Base interactions energy: -165.734 where: short stacking energy: -69.199 Base-Backbone interact. energy: -0.240 local terms energy: -76.061347 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -6.698 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: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -226.442977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.442977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.442977 (E_RNA) where: Base-Base interactions energy: -140.712 where: short stacking energy: -65.341 Base-Backbone interact. energy: -0.312 local terms energy: -85.418780 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -214.224378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.224378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.224378 (E_RNA) where: Base-Base interactions energy: -138.575 where: short stacking energy: -59.464 Base-Backbone interact. energy: -0.048 local terms energy: -75.602220 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -18.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -221.630009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.630009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.630009 (E_RNA) where: Base-Base interactions energy: -145.191 where: short stacking energy: -70.258 Base-Backbone interact. energy: -0.030 local terms energy: -76.409065 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -11.601 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: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -192.144474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.144474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.144474 (E_RNA) where: Base-Base interactions energy: -119.851 where: short stacking energy: -58.937 Base-Backbone interact. energy: -0.262 local terms energy: -72.031276 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -12.583 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -18.367 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: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -123.215962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.215962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.215962 (E_RNA) where: Base-Base interactions energy: -54.070 where: short stacking energy: -35.307 Base-Backbone interact. energy: -0.391 local terms energy: -68.754908 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -102.843688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.843688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.843688 (E_RNA) where: Base-Base interactions energy: -44.898 where: short stacking energy: -43.155 Base-Backbone interact. energy: -0.027 local terms energy: -57.918592 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -10.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -105.527356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.527356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.527356 (E_RNA) where: Base-Base interactions energy: -56.747 where: short stacking energy: -25.337 Base-Backbone interact. energy: 0.496 local terms energy: -49.276299 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -1.800 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: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -86.471120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.471120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.471120 (E_RNA) where: Base-Base interactions energy: -34.339 where: short stacking energy: -25.693 Base-Backbone interact. energy: -0.361 local terms energy: -51.771348 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -247.819629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.819629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.819629 (E_RNA) where: Base-Base interactions energy: -163.583 where: short stacking energy: -72.297 Base-Backbone interact. energy: -1.253 local terms energy: -82.984025 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -20.190 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: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -228.220345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.220345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.220345 (E_RNA) where: Base-Base interactions energy: -147.050 where: short stacking energy: -74.526 Base-Backbone interact. energy: -0.108 local terms energy: -81.062704 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -11.575 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -23.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -234.050689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.050689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.050689 (E_RNA) where: Base-Base interactions energy: -149.000 where: short stacking energy: -69.484 Base-Backbone interact. energy: -0.104 local terms energy: -84.945969 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -14.292 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: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -237.111317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.111317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.111317 (E_RNA) where: Base-Base interactions energy: -155.662 where: short stacking energy: -72.302 Base-Backbone interact. energy: -0.100 local terms energy: -81.348808 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -21.295 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: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -214.099217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.099217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.099217 (E_RNA) where: Base-Base interactions energy: -148.733 where: short stacking energy: -68.635 Base-Backbone interact. energy: -0.192 local terms energy: -65.173899 where: bonds (distance) C4'-P energy: -10.532 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -10.081 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: 267 Temperature: 1.150000 Total energy: -194.370469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.370469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.370469 (E_RNA) where: Base-Base interactions energy: -129.182 where: short stacking energy: -55.660 Base-Backbone interact. energy: -0.126 local terms energy: -65.061927 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -10.679 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -17.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -91.729112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.729112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.729112 (E_RNA) where: Base-Base interactions energy: -41.674 where: short stacking energy: -40.356 Base-Backbone interact. energy: -0.755 local terms energy: -49.300787 where: bonds (distance) C4'-P energy: -9.749 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -10.683 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -4.751 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: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -120.865484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.865484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.865484 (E_RNA) where: Base-Base interactions energy: -64.783 where: short stacking energy: -28.783 Base-Backbone interact. energy: 0.299 local terms energy: -56.381203 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -4.592 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: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -101.910366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.910366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.910366 (E_RNA) where: Base-Base interactions energy: -57.180 where: short stacking energy: -28.814 Base-Backbone interact. energy: -0.345 local terms energy: -44.384719 where: bonds (distance) C4'-P energy: -11.195 bonds (distance) P-C4' energy: -12.046 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -3.547 tors. eta vs tors. theta energy: -3.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -84.142830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.142830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.142830 (E_RNA) where: Base-Base interactions energy: -37.112 where: short stacking energy: -23.302 Base-Backbone interact. energy: -0.150 local terms energy: -46.880854 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -3.925 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -8.945 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: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -236.994621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.994621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.994621 (E_RNA) where: Base-Base interactions energy: -150.916 where: short stacking energy: -73.342 Base-Backbone interact. energy: -0.493 local terms energy: -85.584944 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -240.241878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.241878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.241878 (E_RNA) where: Base-Base interactions energy: -157.279 where: short stacking energy: -71.996 Base-Backbone interact. energy: -0.038 local terms energy: -82.924743 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -235.138662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.138662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.138662 (E_RNA) where: Base-Base interactions energy: -153.629 where: short stacking energy: -72.612 Base-Backbone interact. energy: -0.935 local terms energy: -80.575056 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -11.908 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -212.218090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.218090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.218090 (E_RNA) where: Base-Base interactions energy: -141.177 where: short stacking energy: -64.608 Base-Backbone interact. energy: -0.153 local terms energy: -70.888475 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -9.049 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -223.631656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.631656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.631656 (E_RNA) where: Base-Base interactions energy: -143.721 where: short stacking energy: -61.073 Base-Backbone interact. energy: -0.065 local terms energy: -79.846331 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -18.296 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: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -177.306727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.306727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.306727 (E_RNA) where: Base-Base interactions energy: -114.909 where: short stacking energy: -51.461 Base-Backbone interact. energy: -0.095 local terms energy: -62.302954 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -12.129 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -9.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -95.872791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.872791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.872791 (E_RNA) where: Base-Base interactions energy: -41.273 where: short stacking energy: -41.273 Base-Backbone interact. energy: -0.005 local terms energy: -54.595134 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -2.191 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -91.225968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.225968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.225968 (E_RNA) where: Base-Base interactions energy: -33.936 where: short stacking energy: -32.828 Base-Backbone interact. energy: 0.333 local terms energy: -57.622941 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -9.799 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: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -86.898371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.898371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.898371 (E_RNA) where: Base-Base interactions energy: -35.218 where: short stacking energy: -35.218 Base-Backbone interact. energy: -0.105 local terms energy: -51.575349 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -4.603 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -5.472 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: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -80.397069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.397069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.397069 (E_RNA) where: Base-Base interactions energy: -40.327 where: short stacking energy: -31.573 Base-Backbone interact. energy: 2.824 local terms energy: -42.893596 where: bonds (distance) C4'-P energy: -9.279 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: 4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -240.818844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.818844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.818844 (E_RNA) where: Base-Base interactions energy: -164.158 where: short stacking energy: -72.935 Base-Backbone interact. energy: -0.282 local terms energy: -76.379707 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -241.004078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.004078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.004078 (E_RNA) where: Base-Base interactions energy: -164.180 where: short stacking energy: -72.435 Base-Backbone interact. energy: -0.086 local terms energy: -76.738432 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -10.741 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: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -235.999892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.999892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.999892 (E_RNA) where: Base-Base interactions energy: -159.648 where: short stacking energy: -71.139 Base-Backbone interact. energy: -3.767 local terms energy: -72.585538 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -16.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -218.211174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.211174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.211174 (E_RNA) where: Base-Base interactions energy: -145.841 where: short stacking energy: -69.388 Base-Backbone interact. energy: -0.063 local terms energy: -72.307706 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -9.932 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: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -226.344790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.344790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.344790 (E_RNA) where: Base-Base interactions energy: -153.083 where: short stacking energy: -68.616 Base-Backbone interact. energy: -0.049 local terms energy: -73.212209 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -183.776678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.776678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.776678 (E_RNA) where: Base-Base interactions energy: -116.575 where: short stacking energy: -51.669 Base-Backbone interact. energy: -0.129 local terms energy: -67.072518 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -11.387 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: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -101.496552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.496552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.496552 (E_RNA) where: Base-Base interactions energy: -35.010 where: short stacking energy: -31.420 Base-Backbone interact. energy: -0.042 local terms energy: -66.444183 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -83.263308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.263308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.263308 (E_RNA) where: Base-Base interactions energy: -36.096 where: short stacking energy: -36.096 Base-Backbone interact. energy: -0.045 local terms energy: -47.122291 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -6.825 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -104.344276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.344276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.344276 (E_RNA) where: Base-Base interactions energy: -56.824 where: short stacking energy: -29.614 Base-Backbone interact. energy: 1.480 local terms energy: -49.000413 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -2.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -81.372955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.372955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.372955 (E_RNA) where: Base-Base interactions energy: -31.194 where: short stacking energy: -24.684 Base-Backbone interact. energy: -0.158 local terms energy: -50.020835 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -9.617 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: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -239.858473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.858473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.858473 (E_RNA) where: Base-Base interactions energy: -154.813 where: short stacking energy: -73.467 Base-Backbone interact. energy: -0.000 local terms energy: -85.045387 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -12.374 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: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -240.489083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.489083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.489083 (E_RNA) where: Base-Base interactions energy: -158.150 where: short stacking energy: -76.681 Base-Backbone interact. energy: -0.042 local terms energy: -82.297263 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -23.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -235.914187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.914187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.914187 (E_RNA) where: Base-Base interactions energy: -162.505 where: short stacking energy: -72.548 Base-Backbone interact. energy: -1.435 local terms energy: -71.973997 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -9.616 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -219.175448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.175448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.175448 (E_RNA) where: Base-Base interactions energy: -146.213 where: short stacking energy: -69.440 Base-Backbone interact. energy: 0.114 local terms energy: -73.076374 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -19.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -208.666293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.666293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.666293 (E_RNA) where: Base-Base interactions energy: -141.268 where: short stacking energy: -65.261 Base-Backbone interact. energy: -0.652 local terms energy: -66.746456 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -206.270189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.270189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.270189 (E_RNA) where: Base-Base interactions energy: -131.742 where: short stacking energy: -57.019 Base-Backbone interact. energy: -0.464 local terms energy: -74.064117 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -106.744951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.744951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.744951 (E_RNA) where: Base-Base interactions energy: -41.397 where: short stacking energy: -38.796 Base-Backbone interact. energy: -0.083 local terms energy: -65.264752 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -9.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -85.534838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.534838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.534838 (E_RNA) where: Base-Base interactions energy: -33.044 where: short stacking energy: -32.140 Base-Backbone interact. energy: -0.129 local terms energy: -52.361548 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -9.564 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -6.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -87.431832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.431832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.431832 (E_RNA) where: Base-Base interactions energy: -35.454 where: short stacking energy: -35.540 Base-Backbone interact. energy: -0.115 local terms energy: -51.863171 where: bonds (distance) C4'-P energy: -7.896 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -85.617960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.617960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.617960 (E_RNA) where: Base-Base interactions energy: -31.021 where: short stacking energy: -31.021 Base-Backbone interact. energy: -0.010 local terms energy: -54.587182 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -5.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -243.726108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.726108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.726108 (E_RNA) where: Base-Base interactions energy: -161.142 where: short stacking energy: -68.182 Base-Backbone interact. energy: -0.234 local terms energy: -82.350279 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -236.690630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.690630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.690630 (E_RNA) where: Base-Base interactions energy: -155.503 where: short stacking energy: -69.489 Base-Backbone interact. energy: -0.239 local terms energy: -80.949361 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -10.574 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: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -238.949054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.949054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.949054 (E_RNA) where: Base-Base interactions energy: -165.011 where: short stacking energy: -62.876 Base-Backbone interact. energy: -0.573 local terms energy: -73.365504 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -7.118 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: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -240.223288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.223288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.223288 (E_RNA) where: Base-Base interactions energy: -161.124 where: short stacking energy: -73.349 Base-Backbone interact. energy: -0.293 local terms energy: -78.805781 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -12.648 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: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -208.762188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.762188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.762188 (E_RNA) where: Base-Base interactions energy: -141.161 where: short stacking energy: -67.959 Base-Backbone interact. energy: -0.415 local terms energy: -67.186749 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -16.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -206.897056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.897056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.897056 (E_RNA) where: Base-Base interactions energy: -131.783 where: short stacking energy: -61.305 Base-Backbone interact. energy: -0.106 local terms energy: -75.008843 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -103.325577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.325577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.325577 (E_RNA) where: Base-Base interactions energy: -45.451 where: short stacking energy: -45.451 Base-Backbone interact. energy: -0.044 local terms energy: -57.830940 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -10.135 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -7.216 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: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -96.413891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.413891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.413891 (E_RNA) where: Base-Base interactions energy: -46.285 where: short stacking energy: -39.726 Base-Backbone interact. energy: 0.146 local terms energy: -50.274983 where: bonds (distance) C4'-P energy: -9.995 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -9.993 flat angles P-C4'-P energy: -8.909 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: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -124.137348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.137348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.137348 (E_RNA) where: Base-Base interactions energy: -71.117 where: short stacking energy: -29.291 Base-Backbone interact. energy: -1.070 local terms energy: -51.950912 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -9.895 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -1.342 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: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -80.143618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.143618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.143618 (E_RNA) where: Base-Base interactions energy: -31.260 where: short stacking energy: -31.070 Base-Backbone interact. energy: 0.847 local terms energy: -49.730697 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -10.583 flat angles P-C4'-P energy: -4.367 tors. eta vs tors. theta energy: -5.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -241.067078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.067078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.067078 (E_RNA) where: Base-Base interactions energy: -154.142 where: short stacking energy: -66.385 Base-Backbone interact. energy: -0.045 local terms energy: -86.880980 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -23.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -229.167793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.167793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.167793 (E_RNA) where: Base-Base interactions energy: -151.492 where: short stacking energy: -72.043 Base-Backbone interact. energy: -0.205 local terms energy: -77.471305 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -21.782 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: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -234.325576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.325576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.325576 (E_RNA) where: Base-Base interactions energy: -158.073 where: short stacking energy: -68.848 Base-Backbone interact. energy: -0.369 local terms energy: -75.883134 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -20.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -228.291645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.291645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.291645 (E_RNA) where: Base-Base interactions energy: -152.634 where: short stacking energy: -68.655 Base-Backbone interact. energy: 1.176 local terms energy: -76.833775 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -19.864 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: 272 Temperature: 1.100000 Total energy: -208.765314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.765314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.765314 (E_RNA) where: Base-Base interactions energy: -130.660 where: short stacking energy: -58.087 Base-Backbone interact. energy: -0.136 local terms energy: -77.969479 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -15.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -198.061072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.061072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.061072 (E_RNA) where: Base-Base interactions energy: -141.005 where: short stacking energy: -57.240 Base-Backbone interact. energy: 0.854 local terms energy: -57.910344 where: bonds (distance) C4'-P energy: -10.222 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -10.851 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: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -94.969266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.969266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.969266 (E_RNA) where: Base-Base interactions energy: -34.426 where: short stacking energy: -34.426 Base-Backbone interact. energy: -0.037 local terms energy: -60.505954 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -5.191 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: 272 Temperature: 1.250000 Total energy: -91.056942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.056942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.056942 (E_RNA) where: Base-Base interactions energy: -37.001 where: short stacking energy: -33.244 Base-Backbone interact. energy: -0.286 local terms energy: -53.769567 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -3.728 tors. eta vs tors. theta energy: -7.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -90.387978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.387978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.387978 (E_RNA) where: Base-Base interactions energy: -35.552 where: short stacking energy: -32.356 Base-Backbone interact. energy: 0.549 local terms energy: -55.385607 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -9.188 flat angles P-C4'-P energy: -5.105 tors. eta vs tors. theta energy: -6.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -72.317733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.317733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.317733 (E_RNA) where: Base-Base interactions energy: -25.189 where: short stacking energy: -22.113 Base-Backbone interact. energy: -0.183 local terms energy: -46.945696 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -10.769 flat angles P-C4'-P energy: -4.310 tors. eta vs tors. theta energy: -0.180 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: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -235.907778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.907778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.907778 (E_RNA) where: Base-Base interactions energy: -153.699 where: short stacking energy: -64.177 Base-Backbone interact. energy: -0.317 local terms energy: -81.891994 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -13.497 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: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -248.373198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.373198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.373198 (E_RNA) where: Base-Base interactions energy: -175.948 where: short stacking energy: -66.482 Base-Backbone interact. energy: -0.988 local terms energy: -71.436305 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -227.961493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.961493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.961493 (E_RNA) where: Base-Base interactions energy: -148.255 where: short stacking energy: -67.429 Base-Backbone interact. energy: 0.335 local terms energy: -80.041970 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -224.534693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.534693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.534693 (E_RNA) where: Base-Base interactions energy: -148.287 where: short stacking energy: -65.087 Base-Backbone interact. energy: -0.973 local terms energy: -75.274550 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -19.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -208.791503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.791503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.791503 (E_RNA) where: Base-Base interactions energy: -133.567 where: short stacking energy: -50.399 Base-Backbone interact. energy: -0.184 local terms energy: -75.039911 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -10.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -204.218346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.218346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.218346 (E_RNA) where: Base-Base interactions energy: -135.998 where: short stacking energy: -59.940 Base-Backbone interact. energy: -0.035 local terms energy: -68.185998 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -14.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -94.487156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.487156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.487156 (E_RNA) where: Base-Base interactions energy: -34.751 where: short stacking energy: -32.086 Base-Backbone interact. energy: 0.070 local terms energy: -59.806787 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -9.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -95.200862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.200862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.200862 (E_RNA) where: Base-Base interactions energy: -47.680 where: short stacking energy: -42.592 Base-Backbone interact. energy: -0.015 local terms energy: -47.505673 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -9.051 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -3.158 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: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -77.836750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.836750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.836750 (E_RNA) where: Base-Base interactions energy: -35.143 where: short stacking energy: -35.143 Base-Backbone interact. energy: -0.274 local terms energy: -42.420133 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -11.886 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: 1.282 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: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -75.575713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.575713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.575713 (E_RNA) where: Base-Base interactions energy: -22.070 where: short stacking energy: -22.070 Base-Backbone interact. energy: -0.209 local terms energy: -53.296834 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -234.548203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.548203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.548203 (E_RNA) where: Base-Base interactions energy: -163.888 where: short stacking energy: -73.309 Base-Backbone interact. energy: -0.361 local terms energy: -70.299471 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -12.438 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -236.450787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.450787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.450787 (E_RNA) where: Base-Base interactions energy: -151.346 where: short stacking energy: -71.779 Base-Backbone interact. energy: -0.439 local terms energy: -84.665633 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -11.718 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: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -227.905808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.905808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.905808 (E_RNA) where: Base-Base interactions energy: -144.975 where: short stacking energy: -74.785 Base-Backbone interact. energy: -0.248 local terms energy: -82.683508 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -6.228 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: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -225.117420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.117420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.117420 (E_RNA) where: Base-Base interactions energy: -142.750 where: short stacking energy: -62.596 Base-Backbone interact. energy: -1.367 local terms energy: -81.000329 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -204.453127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.453127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.453127 (E_RNA) where: Base-Base interactions energy: -126.970 where: short stacking energy: -63.263 Base-Backbone interact. energy: -1.055 local terms energy: -76.427575 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -186.275127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.275127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.275127 (E_RNA) where: Base-Base interactions energy: -123.382 where: short stacking energy: -48.928 Base-Backbone interact. energy: -0.109 local terms energy: -62.783401 where: bonds (distance) C4'-P energy: -10.264 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -9.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -103.477803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.477803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.477803 (E_RNA) where: Base-Base interactions energy: -45.282 where: short stacking energy: -45.282 Base-Backbone interact. energy: -0.036 local terms energy: -58.159785 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -11.315 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -90.598518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.598518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.598518 (E_RNA) where: Base-Base interactions energy: -31.861 where: short stacking energy: -31.861 Base-Backbone interact. energy: -0.612 local terms energy: -58.126382 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -12.605 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -4.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -91.545922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.545922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.545922 (E_RNA) where: Base-Base interactions energy: -31.894 where: short stacking energy: -31.297 Base-Backbone interact. energy: -0.159 local terms energy: -59.492919 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -3.567 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: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -89.266562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.266562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.266562 (E_RNA) where: Base-Base interactions energy: -37.876 where: short stacking energy: -36.617 Base-Backbone interact. energy: -0.314 local terms energy: -51.075823 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -12.298 flat angles P-C4'-P energy: -3.041 tors. eta vs tors. theta energy: -5.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -245.788431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.788431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.788431 (E_RNA) where: Base-Base interactions energy: -166.227 where: short stacking energy: -62.819 Base-Backbone interact. energy: -0.195 local terms energy: -79.367126 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -22.394 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: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -239.802266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.802266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.802266 (E_RNA) where: Base-Base interactions energy: -158.346 where: short stacking energy: -65.861 Base-Backbone interact. energy: -0.343 local terms energy: -81.113239 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -228.581747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.581747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.581747 (E_RNA) where: Base-Base interactions energy: -150.071 where: short stacking energy: -72.406 Base-Backbone interact. energy: -0.547 local terms energy: -77.963686 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -202.952730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.952730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.952730 (E_RNA) where: Base-Base interactions energy: -131.939 where: short stacking energy: -65.495 Base-Backbone interact. energy: -0.330 local terms energy: -70.683853 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -16.074 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: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -214.326755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.326755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.326755 (E_RNA) where: Base-Base interactions energy: -147.234 where: short stacking energy: -62.342 Base-Backbone interact. energy: -0.966 local terms energy: -66.127037 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -210.988508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.988508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.988508 (E_RNA) where: Base-Base interactions energy: -138.595 where: short stacking energy: -64.525 Base-Backbone interact. energy: -0.702 local terms energy: -71.691795 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -11.481 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -94.827883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.827883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.827883 (E_RNA) where: Base-Base interactions energy: -42.209 where: short stacking energy: -38.485 Base-Backbone interact. energy: 0.075 local terms energy: -52.693565 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -10.497 flat angles P-C4'-P energy: -4.213 tors. eta vs tors. theta energy: -9.738 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: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -96.096192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.096192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.096192 (E_RNA) where: Base-Base interactions energy: -46.190 where: short stacking energy: -31.147 Base-Backbone interact. energy: -0.024 local terms energy: -49.882669 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -1.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -89.322034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.322034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.322034 (E_RNA) where: Base-Base interactions energy: -37.394 where: short stacking energy: -37.394 Base-Backbone interact. energy: -0.066 local terms energy: -51.861616 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -3.492 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -75.682702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.682702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.682702 (E_RNA) where: Base-Base interactions energy: -36.940 where: short stacking energy: -24.308 Base-Backbone interact. energy: -0.086 local terms energy: -38.657347 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -10.026 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -2.709 tors. eta vs tors. theta energy: -2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -246.442354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.442354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.442354 (E_RNA) where: Base-Base interactions energy: -166.695 where: short stacking energy: -73.731 Base-Backbone interact. energy: -0.004 local terms energy: -79.743719 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -25.323 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: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -239.321334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.321334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.321334 (E_RNA) where: Base-Base interactions energy: -160.494 where: short stacking energy: -64.510 Base-Backbone interact. energy: -0.091 local terms energy: -78.736583 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -224.608405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.608405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.608405 (E_RNA) where: Base-Base interactions energy: -147.785 where: short stacking energy: -68.982 Base-Backbone interact. energy: -0.061 local terms energy: -76.762322 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -8.625 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: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -214.564798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.564798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.564798 (E_RNA) where: Base-Base interactions energy: -137.957 where: short stacking energy: -72.792 Base-Backbone interact. energy: -0.047 local terms energy: -76.561155 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -208.588281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.588281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.588281 (E_RNA) where: Base-Base interactions energy: -135.677 where: short stacking energy: -67.388 Base-Backbone interact. energy: -0.509 local terms energy: -72.402209 where: bonds (distance) C4'-P energy: -10.488 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -201.328217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.328217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.328217 (E_RNA) where: Base-Base interactions energy: -133.009 where: short stacking energy: -56.480 Base-Backbone interact. energy: -0.141 local terms energy: -68.178069 where: bonds (distance) C4'-P energy: -11.289 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -12.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -101.086434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.086434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.086434 (E_RNA) where: Base-Base interactions energy: -39.705 where: short stacking energy: -29.759 Base-Backbone interact. energy: -0.165 local terms energy: -61.217278 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -10.176 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -86.700114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.700114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.700114 (E_RNA) where: Base-Base interactions energy: -32.231 where: short stacking energy: -32.231 Base-Backbone interact. energy: -0.019 local terms energy: -54.450412 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -9.646 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -2.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -81.766066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.766066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.766066 (E_RNA) where: Base-Base interactions energy: -27.509 where: short stacking energy: -24.853 Base-Backbone interact. energy: -1.031 local terms energy: -53.226502 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: 1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -79.182829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.182829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.182829 (E_RNA) where: Base-Base interactions energy: -36.932 where: short stacking energy: -36.932 Base-Backbone interact. energy: 0.290 local terms energy: -42.540765 where: bonds (distance) C4'-P energy: -7.167 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -244.487881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.487881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.487881 (E_RNA) where: Base-Base interactions energy: -164.649 where: short stacking energy: -73.663 Base-Backbone interact. energy: -0.016 local terms energy: -79.822921 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -238.117701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.117701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.117701 (E_RNA) where: Base-Base interactions energy: -157.821 where: short stacking energy: -74.441 Base-Backbone interact. energy: -0.649 local terms energy: -79.648101 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -232.275244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.275244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.275244 (E_RNA) where: Base-Base interactions energy: -156.108 where: short stacking energy: -68.947 Base-Backbone interact. energy: -0.019 local terms energy: -76.148784 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -21.785 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: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -192.411939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.411939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.411939 (E_RNA) where: Base-Base interactions energy: -126.329 where: short stacking energy: -60.475 Base-Backbone interact. energy: -0.013 local terms energy: -66.069438 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -9.126 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -15.540 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: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -207.113840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.113840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.113840 (E_RNA) where: Base-Base interactions energy: -132.528 where: short stacking energy: -59.360 Base-Backbone interact. energy: -0.263 local terms energy: -74.322720 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -10.780 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -19.544 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: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -219.346887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.346887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.346887 (E_RNA) where: Base-Base interactions energy: -148.672 where: short stacking energy: -73.283 Base-Backbone interact. energy: -0.664 local terms energy: -70.010785 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -98.596902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.596902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.596902 (E_RNA) where: Base-Base interactions energy: -41.003 where: short stacking energy: -41.003 Base-Backbone interact. energy: 1.511 local terms energy: -59.105879 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -3.012 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: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -104.495792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.495792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.495792 (E_RNA) where: Base-Base interactions energy: -53.668 where: short stacking energy: -29.662 Base-Backbone interact. energy: -0.221 local terms energy: -50.607334 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -7.723 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -3.967 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: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -79.510705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.510705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.510705 (E_RNA) where: Base-Base interactions energy: -21.136 where: short stacking energy: -21.136 Base-Backbone interact. energy: -0.595 local terms energy: -57.779659 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -83.701660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.701660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.701660 (E_RNA) where: Base-Base interactions energy: -31.983 where: short stacking energy: -23.961 Base-Backbone interact. energy: -0.186 local terms energy: -51.532615 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -250.594258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.594258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.594258 (E_RNA) where: Base-Base interactions energy: -174.354 where: short stacking energy: -71.396 Base-Backbone interact. energy: -0.043 local terms energy: -76.196885 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -17.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -244.929607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.929607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.929607 (E_RNA) where: Base-Base interactions energy: -159.330 where: short stacking energy: -71.262 Base-Backbone interact. energy: -0.331 local terms energy: -85.268509 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -229.491607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.491607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.491607 (E_RNA) where: Base-Base interactions energy: -148.977 where: short stacking energy: -69.766 Base-Backbone interact. energy: -0.014 local terms energy: -80.500942 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -204.660442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.660442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.660442 (E_RNA) where: Base-Base interactions energy: -131.234 where: short stacking energy: -66.610 Base-Backbone interact. energy: -0.002 local terms energy: -73.424842 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -14.200 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: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -225.107201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.107201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.107201 (E_RNA) where: Base-Base interactions energy: -147.679 where: short stacking energy: -68.971 Base-Backbone interact. energy: -0.985 local terms energy: -76.443294 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -11.809 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -205.190305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.190305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.190305 (E_RNA) where: Base-Base interactions energy: -135.237 where: short stacking energy: -64.121 Base-Backbone interact. energy: -0.006 local terms energy: -69.947352 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -4.107 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -91.218760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.218760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.218760 (E_RNA) where: Base-Base interactions energy: -40.130 where: short stacking energy: -34.686 Base-Backbone interact. energy: -0.090 local terms energy: -50.998852 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -12.114 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -0.805 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: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -86.751280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.751280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.751280 (E_RNA) where: Base-Base interactions energy: -36.511 where: short stacking energy: -23.112 Base-Backbone interact. energy: -0.248 local terms energy: -49.992450 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: 0.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -85.959635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.959635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.959635 (E_RNA) where: Base-Base interactions energy: -34.860 where: short stacking energy: -25.562 Base-Backbone interact. energy: -0.145 local terms energy: -50.953892 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -11.487 flat angles P-C4'-P energy: -5.994 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: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -73.200494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.200494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.200494 (E_RNA) where: Base-Base interactions energy: -33.620 where: short stacking energy: -33.620 Base-Backbone interact. energy: -0.244 local terms energy: -39.335899 where: bonds (distance) C4'-P energy: -8.906 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -6.631 flat angles P-C4'-P energy: -3.271 tors. eta vs tors. theta energy: -3.002 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: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -245.103714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.103714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.103714 (E_RNA) where: Base-Base interactions energy: -159.961 where: short stacking energy: -70.300 Base-Backbone interact. energy: -0.228 local terms energy: -84.914762 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -231.379418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.379418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.379418 (E_RNA) where: Base-Base interactions energy: -155.412 where: short stacking energy: -73.666 Base-Backbone interact. energy: -0.027 local terms energy: -75.940069 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -233.976587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.976587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.976587 (E_RNA) where: Base-Base interactions energy: -161.878 where: short stacking energy: -76.096 Base-Backbone interact. energy: 0.082 local terms energy: -72.181245 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -20.355 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: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -206.108445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.108445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.108445 (E_RNA) where: Base-Base interactions energy: -130.028 where: short stacking energy: -66.374 Base-Backbone interact. energy: -0.001 local terms energy: -76.080129 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -13.083 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: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -232.821195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.821195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.821195 (E_RNA) where: Base-Base interactions energy: -159.331 where: short stacking energy: -74.183 Base-Backbone interact. energy: -0.397 local terms energy: -73.092693 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -210.347766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.347766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.347766 (E_RNA) where: Base-Base interactions energy: -140.437 where: short stacking energy: -56.217 Base-Backbone interact. energy: -0.166 local terms energy: -69.745059 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -17.552 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: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -108.069665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.069665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.069665 (E_RNA) where: Base-Base interactions energy: -51.046 where: short stacking energy: -36.271 Base-Backbone interact. energy: -0.194 local terms energy: -56.830309 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -10.555 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -7.336 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: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -95.702520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.702520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.702520 (E_RNA) where: Base-Base interactions energy: -36.332 where: short stacking energy: -31.328 Base-Backbone interact. energy: -0.204 local terms energy: -59.166249 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -86.768566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.768566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.768566 (E_RNA) where: Base-Base interactions energy: -38.297 where: short stacking energy: -34.763 Base-Backbone interact. energy: -0.649 local terms energy: -47.823102 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -0.644 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: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -92.939510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.939510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.939510 (E_RNA) where: Base-Base interactions energy: -34.609 where: short stacking energy: -34.609 Base-Backbone interact. energy: -0.089 local terms energy: -58.241456 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -235.595617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.595617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.595617 (E_RNA) where: Base-Base interactions energy: -155.019 where: short stacking energy: -71.494 Base-Backbone interact. energy: -0.059 local terms energy: -80.517952 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -232.563612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.563612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.563612 (E_RNA) where: Base-Base interactions energy: -156.878 where: short stacking energy: -69.122 Base-Backbone interact. energy: -0.309 local terms energy: -75.376796 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -18.813 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: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -235.219933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.219933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.219933 (E_RNA) where: Base-Base interactions energy: -152.475 where: short stacking energy: -76.466 Base-Backbone interact. energy: -0.023 local terms energy: -82.721770 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -194.122176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.122176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.122176 (E_RNA) where: Base-Base interactions energy: -121.171 where: short stacking energy: -65.542 Base-Backbone interact. energy: -0.019 local terms energy: -72.931759 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -18.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -218.914874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.914874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.914874 (E_RNA) where: Base-Base interactions energy: -153.100 where: short stacking energy: -57.212 Base-Backbone interact. energy: -1.284 local terms energy: -64.530278 where: bonds (distance) C4'-P energy: -11.703 bonds (distance) P-C4' energy: -8.688 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -16.516 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: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -198.434839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.434839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.434839 (E_RNA) where: Base-Base interactions energy: -125.355 where: short stacking energy: -59.779 Base-Backbone interact. energy: 0.434 local terms energy: -73.513896 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -8.707 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -16.552 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: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -102.049452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.049452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.049452 (E_RNA) where: Base-Base interactions energy: -48.365 where: short stacking energy: -36.067 Base-Backbone interact. energy: -0.131 local terms energy: -53.553386 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -4.156 tors. eta vs tors. theta energy: -5.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -95.655894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.655894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.655894 (E_RNA) where: Base-Base interactions energy: -42.719 where: short stacking energy: -20.101 Base-Backbone interact. energy: -0.307 local terms energy: -52.629285 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -7.297 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -5.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -83.121478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.121478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.121478 (E_RNA) where: Base-Base interactions energy: -35.931 where: short stacking energy: -29.376 Base-Backbone interact. energy: -0.570 local terms energy: -46.620455 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -84.169326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.169326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.169326 (E_RNA) where: Base-Base interactions energy: -25.489 where: short stacking energy: -25.489 Base-Backbone interact. energy: -0.275 local terms energy: -58.405079 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -1.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -239.601256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.601256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.601256 (E_RNA) where: Base-Base interactions energy: -150.198 where: short stacking energy: -80.629 Base-Backbone interact. energy: -0.133 local terms energy: -89.269717 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -230.306344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.306344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.306344 (E_RNA) where: Base-Base interactions energy: -151.254 where: short stacking energy: -68.205 Base-Backbone interact. energy: -0.011 local terms energy: -79.041661 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -229.010438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.010438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.010438 (E_RNA) where: Base-Base interactions energy: -146.147 where: short stacking energy: -64.406 Base-Backbone interact. energy: -0.773 local terms energy: -82.090009 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -20.021 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: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -235.467793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.467793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.467793 (E_RNA) where: Base-Base interactions energy: -150.036 where: short stacking energy: -71.688 Base-Backbone interact. energy: -0.002 local terms energy: -85.429398 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -183.819534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.819534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.819534 (E_RNA) where: Base-Base interactions energy: -106.122 where: short stacking energy: -52.387 Base-Backbone interact. energy: -1.174 local terms energy: -76.523438 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -11.998 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: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -167.734190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.734190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.734190 (E_RNA) where: Base-Base interactions energy: -101.480 where: short stacking energy: -39.495 Base-Backbone interact. energy: -0.239 local terms energy: -66.015145 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -10.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -123.847039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.847039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.847039 (E_RNA) where: Base-Base interactions energy: -66.841 where: short stacking energy: -40.925 Base-Backbone interact. energy: -0.646 local terms energy: -56.359601 where: bonds (distance) C4'-P energy: -8.736 bonds (distance) P-C4' energy: -12.550 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -9.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -98.160030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.160030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.160030 (E_RNA) where: Base-Base interactions energy: -48.035 where: short stacking energy: -37.894 Base-Backbone interact. energy: -0.174 local terms energy: -49.951250 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -11.849 flat angles C4'-P-C4' energy: -7.032 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -9.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -91.016426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.016426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.016426 (E_RNA) where: Base-Base interactions energy: -47.659 where: short stacking energy: -32.911 Base-Backbone interact. energy: -0.927 local terms energy: -42.430218 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -10.110 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: 0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -86.197113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.197113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.197113 (E_RNA) where: Base-Base interactions energy: -30.797 where: short stacking energy: -30.797 Base-Backbone interact. energy: -0.096 local terms energy: -55.303501 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -231.130104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.130104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.130104 (E_RNA) where: Base-Base interactions energy: -147.546 where: short stacking energy: -72.892 Base-Backbone interact. energy: -0.691 local terms energy: -82.892730 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -12.109 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: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -225.582531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.582531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.582531 (E_RNA) where: Base-Base interactions energy: -150.600 where: short stacking energy: -67.546 Base-Backbone interact. energy: -0.319 local terms energy: -74.663466 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -20.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -218.342235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.342235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.342235 (E_RNA) where: Base-Base interactions energy: -141.781 where: short stacking energy: -65.883 Base-Backbone interact. energy: -0.551 local terms energy: -76.009683 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -16.824 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: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -216.763543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.763543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.763543 (E_RNA) where: Base-Base interactions energy: -142.107 where: short stacking energy: -67.465 Base-Backbone interact. energy: 0.825 local terms energy: -75.480963 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -184.386929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.386929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.386929 (E_RNA) where: Base-Base interactions energy: -112.483 where: short stacking energy: -48.958 Base-Backbone interact. energy: -1.002 local terms energy: -70.902513 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -215.283581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.283581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.283581 (E_RNA) where: Base-Base interactions energy: -147.448 where: short stacking energy: -59.179 Base-Backbone interact. energy: -0.021 local terms energy: -67.815525 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -8.550 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: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -96.295675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.295675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.295675 (E_RNA) where: Base-Base interactions energy: -36.208 where: short stacking energy: -36.208 Base-Backbone interact. energy: -0.058 local terms energy: -60.029724 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -92.963153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.963153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.963153 (E_RNA) where: Base-Base interactions energy: -45.246 where: short stacking energy: -21.725 Base-Backbone interact. energy: -0.107 local terms energy: -47.610118 where: bonds (distance) C4'-P energy: -10.210 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -10.988 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -86.010623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.010623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.010623 (E_RNA) where: Base-Base interactions energy: -32.726 where: short stacking energy: -27.029 Base-Backbone interact. energy: -0.004 local terms energy: -53.280578 where: bonds (distance) C4'-P energy: -7.244 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -9.571 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -80.943082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.943082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.943082 (E_RNA) where: Base-Base interactions energy: -37.019 where: short stacking energy: -25.445 Base-Backbone interact. energy: -0.127 local terms energy: -43.796515 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -4.038 tors. eta vs tors. theta energy: -0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -235.719679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.719679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.719679 (E_RNA) where: Base-Base interactions energy: -155.446 where: short stacking energy: -76.151 Base-Backbone interact. energy: -0.329 local terms energy: -79.944682 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -231.506193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.506193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.506193 (E_RNA) where: Base-Base interactions energy: -162.744 where: short stacking energy: -69.044 Base-Backbone interact. energy: -0.098 local terms energy: -68.663710 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -6.159 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: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -228.966630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.966630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.966630 (E_RNA) where: Base-Base interactions energy: -150.080 where: short stacking energy: -71.350 Base-Backbone interact. energy: -0.004 local terms energy: -78.882422 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -6.607 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: 283 Temperature: 1.050000 Total energy: -212.892398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.892398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.892398 (E_RNA) where: Base-Base interactions energy: -137.030 where: short stacking energy: -58.921 Base-Backbone interact. energy: 0.355 local terms energy: -76.217719 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -15.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -200.076986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.076986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.076986 (E_RNA) where: Base-Base interactions energy: -129.297 where: short stacking energy: -60.272 Base-Backbone interact. energy: -0.197 local terms energy: -70.583267 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -12.223 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -19.551 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: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -225.874994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.874994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.874994 (E_RNA) where: Base-Base interactions energy: -154.416 where: short stacking energy: -67.050 Base-Backbone interact. energy: -0.000 local terms energy: -71.458565 where: bonds (distance) C4'-P energy: -8.243 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -23.625 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: 283 Temperature: 1.200000 Total energy: -120.001969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.001969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.001969 (E_RNA) where: Base-Base interactions energy: -62.763 where: short stacking energy: -40.273 Base-Backbone interact. energy: -0.137 local terms energy: -57.102376 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -8.391 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: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -94.707791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.707791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.707791 (E_RNA) where: Base-Base interactions energy: -41.824 where: short stacking energy: -41.824 Base-Backbone interact. energy: 1.799 local terms energy: -54.681973 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -9.493 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -6.446 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: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -89.089961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.089961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.089961 (E_RNA) where: Base-Base interactions energy: -38.125 where: short stacking energy: -38.125 Base-Backbone interact. energy: -0.023 local terms energy: -50.942382 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -2.615 tors. eta vs tors. theta energy: -3.615 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: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -76.270056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.270056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.270056 (E_RNA) where: Base-Base interactions energy: -27.430 where: short stacking energy: -17.095 Base-Backbone interact. energy: -1.101 local terms energy: -47.738314 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -4.745 tors. eta vs tors. theta energy: -0.945 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: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -245.128553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.128553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.128553 (E_RNA) where: Base-Base interactions energy: -169.593 where: short stacking energy: -80.219 Base-Backbone interact. energy: 0.792 local terms energy: -76.326859 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -9.033 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -24.065 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: 284 Temperature: 0.950000 Total energy: -236.830695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.830695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.830695 (E_RNA) where: Base-Base interactions energy: -147.697 where: short stacking energy: -71.435 Base-Backbone interact. energy: -0.014 local terms energy: -89.119936 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -231.954106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.954106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.954106 (E_RNA) where: Base-Base interactions energy: -159.379 where: short stacking energy: -68.810 Base-Backbone interact. energy: -0.290 local terms energy: -72.285711 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -227.100077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.100077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.100077 (E_RNA) where: Base-Base interactions energy: -154.117 where: short stacking energy: -70.908 Base-Backbone interact. energy: -2.081 local terms energy: -70.902002 where: bonds (distance) C4'-P energy: -10.544 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -224.967494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.967494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.967494 (E_RNA) where: Base-Base interactions energy: -153.053 where: short stacking energy: -64.325 Base-Backbone interact. energy: -0.000 local terms energy: -71.913646 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -208.355783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.355783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.355783 (E_RNA) where: Base-Base interactions energy: -129.389 where: short stacking energy: -70.298 Base-Backbone interact. energy: 0.201 local terms energy: -79.167040 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -8.067 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: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -115.314301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.314301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.314301 (E_RNA) where: Base-Base interactions energy: -45.890 where: short stacking energy: -41.896 Base-Backbone interact. energy: -0.013 local terms energy: -69.411246 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -9.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -109.907198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.907198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.907198 (E_RNA) where: Base-Base interactions energy: -56.093 where: short stacking energy: -35.210 Base-Backbone interact. energy: -0.030 local terms energy: -53.784473 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -82.168979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.168979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.168979 (E_RNA) where: Base-Base interactions energy: -30.831 where: short stacking energy: -27.141 Base-Backbone interact. energy: -0.387 local terms energy: -50.951749 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -11.361 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -2.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -79.911148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.911148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.911148 (E_RNA) where: Base-Base interactions energy: -23.217 where: short stacking energy: -23.217 Base-Backbone interact. energy: 0.027 local terms energy: -56.721022 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -1.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -246.332000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.332000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.332000 (E_RNA) where: Base-Base interactions energy: -165.868 where: short stacking energy: -70.233 Base-Backbone interact. energy: -0.577 local terms energy: -79.887083 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -229.796395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.796395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.796395 (E_RNA) where: Base-Base interactions energy: -148.360 where: short stacking energy: -65.002 Base-Backbone interact. energy: -0.057 local terms energy: -81.379535 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -15.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -236.681895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.681895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.681895 (E_RNA) where: Base-Base interactions energy: -160.799 where: short stacking energy: -69.979 Base-Backbone interact. energy: -0.530 local terms energy: -75.352379 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -9.985 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: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -200.120376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.120376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.120376 (E_RNA) where: Base-Base interactions energy: -127.674 where: short stacking energy: -64.534 Base-Backbone interact. energy: -0.013 local terms energy: -72.433117 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -16.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -208.334755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.334755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.334755 (E_RNA) where: Base-Base interactions energy: -134.478 where: short stacking energy: -63.205 Base-Backbone interact. energy: -0.059 local terms energy: -73.798279 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -13.712 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: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -206.305436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.305436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.305436 (E_RNA) where: Base-Base interactions energy: -141.528 where: short stacking energy: -54.284 Base-Backbone interact. energy: -0.154 local terms energy: -64.623732 where: bonds (distance) C4'-P energy: -10.235 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -11.430 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -14.632 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: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -128.077088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.077088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.077088 (E_RNA) where: Base-Base interactions energy: -64.688 where: short stacking energy: -38.008 Base-Backbone interact. energy: -0.420 local terms energy: -62.968924 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -101.076505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.076505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.076505 (E_RNA) where: Base-Base interactions energy: -45.554 where: short stacking energy: -40.353 Base-Backbone interact. energy: -0.122 local terms energy: -55.400589 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -7.347 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: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -89.227263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.227263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.227263 (E_RNA) where: Base-Base interactions energy: -39.834 where: short stacking energy: -33.230 Base-Backbone interact. energy: -0.306 local terms energy: -49.086543 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -8.835 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -2.037 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: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -78.839581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.839581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.839581 (E_RNA) where: Base-Base interactions energy: -28.773 where: short stacking energy: -23.867 Base-Backbone interact. energy: 0.390 local terms energy: -50.456758 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -12.378 flat angles P-C4'-P energy: -8.298 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: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -238.076892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.076892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.076892 (E_RNA) where: Base-Base interactions energy: -155.992 where: short stacking energy: -73.941 Base-Backbone interact. energy: -0.215 local terms energy: -81.870769 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -23.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -240.409747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.409747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.409747 (E_RNA) where: Base-Base interactions energy: -154.381 where: short stacking energy: -66.548 Base-Backbone interact. energy: -0.011 local terms energy: -86.017817 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -229.511078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.511078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.511078 (E_RNA) where: Base-Base interactions energy: -149.545 where: short stacking energy: -66.210 Base-Backbone interact. energy: -0.354 local terms energy: -79.611999 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -12.834 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: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -203.066455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.066455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.066455 (E_RNA) where: Base-Base interactions energy: -126.335 where: short stacking energy: -53.124 Base-Backbone interact. energy: -0.017 local terms energy: -76.714164 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -15.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -213.586092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.586092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.586092 (E_RNA) where: Base-Base interactions energy: -148.429 where: short stacking energy: -64.650 Base-Backbone interact. energy: -0.980 local terms energy: -64.177182 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -11.815 flat angles C4'-P-C4' energy: -11.017 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -195.701244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.701244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.701244 (E_RNA) where: Base-Base interactions energy: -133.708 where: short stacking energy: -60.273 Base-Backbone interact. energy: -1.245 local terms energy: -60.748207 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -9.704 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: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -138.550851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.550851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.550851 (E_RNA) where: Base-Base interactions energy: -80.718 where: short stacking energy: -41.851 Base-Backbone interact. energy: -0.229 local terms energy: -57.604110 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -9.268 flat angles P-C4'-P energy: -10.485 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: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -98.879198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.879198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.879198 (E_RNA) where: Base-Base interactions energy: -43.006 where: short stacking energy: -33.169 Base-Backbone interact. energy: -0.133 local terms energy: -55.740636 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -84.555319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.555319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.555319 (E_RNA) where: Base-Base interactions energy: -44.559 where: short stacking energy: -33.302 Base-Backbone interact. energy: 0.031 local terms energy: -40.027265 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -11.386 flat angles C4'-P-C4' energy: -9.786 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: 1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -92.061015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.061015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.061015 (E_RNA) where: Base-Base interactions energy: -46.846 where: short stacking energy: -36.518 Base-Backbone interact. energy: 0.194 local terms energy: -45.409135 where: bonds (distance) C4'-P energy: -8.284 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -4.067 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: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -232.426058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.426058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.426058 (E_RNA) where: Base-Base interactions energy: -146.727 where: short stacking energy: -72.534 Base-Backbone interact. energy: -0.226 local terms energy: -85.472929 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -234.740270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.740270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.740270 (E_RNA) where: Base-Base interactions energy: -157.435 where: short stacking energy: -67.463 Base-Backbone interact. energy: -0.137 local terms energy: -77.167855 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -21.475 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: 287 Temperature: 1.000000 Total energy: -239.033291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.033291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.033291 (E_RNA) where: Base-Base interactions energy: -154.446 where: short stacking energy: -71.432 Base-Backbone interact. energy: -1.656 local terms energy: -82.930792 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -25.147 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: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -229.510428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.510428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.510428 (E_RNA) where: Base-Base interactions energy: -152.308 where: short stacking energy: -63.068 Base-Backbone interact. energy: -0.870 local terms energy: -76.332295 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -178.931491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.931491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.931491 (E_RNA) where: Base-Base interactions energy: -113.536 where: short stacking energy: -62.169 Base-Backbone interact. energy: -0.427 local terms energy: -64.968941 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -14.488 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: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -200.808860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.808860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.808860 (E_RNA) where: Base-Base interactions energy: -134.939 where: short stacking energy: -65.305 Base-Backbone interact. energy: -0.001 local terms energy: -65.868907 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -10.289 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -13.728 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: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -150.702663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.702663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.702663 (E_RNA) where: Base-Base interactions energy: -88.785 where: short stacking energy: -53.457 Base-Backbone interact. energy: 1.013 local terms energy: -62.930588 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -5.560 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: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -88.928675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.928675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.928675 (E_RNA) where: Base-Base interactions energy: -35.213 where: short stacking energy: -35.213 Base-Backbone interact. energy: -0.243 local terms energy: -53.473309 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -3.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -99.904274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.904274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.904274 (E_RNA) where: Base-Base interactions energy: -37.783 where: short stacking energy: -27.580 Base-Backbone interact. energy: -0.076 local terms energy: -62.045463 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -10.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -104.682604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.682604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.682604 (E_RNA) where: Base-Base interactions energy: -57.520 where: short stacking energy: -32.256 Base-Backbone interact. energy: 0.359 local terms energy: -47.520928 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -9.057 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -242.136137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.136137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.136137 (E_RNA) where: Base-Base interactions energy: -155.754 where: short stacking energy: -77.203 Base-Backbone interact. energy: -0.051 local terms energy: -86.330308 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -232.946981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.946981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.946981 (E_RNA) where: Base-Base interactions energy: -146.356 where: short stacking energy: -70.544 Base-Backbone interact. energy: -0.001 local terms energy: -86.590459 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -236.295410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.295410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.295410 (E_RNA) where: Base-Base interactions energy: -151.802 where: short stacking energy: -71.860 Base-Backbone interact. energy: -0.002 local terms energy: -84.490876 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -230.572956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.572956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.572956 (E_RNA) where: Base-Base interactions energy: -152.540 where: short stacking energy: -58.550 Base-Backbone interact. energy: 0.413 local terms energy: -78.446566 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -209.659516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.659516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.659516 (E_RNA) where: Base-Base interactions energy: -133.850 where: short stacking energy: -61.222 Base-Backbone interact. energy: -0.187 local terms energy: -75.621946 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -18.586 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: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -193.936019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.936019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.936019 (E_RNA) where: Base-Base interactions energy: -128.108 where: short stacking energy: -58.419 Base-Backbone interact. energy: -0.359 local terms energy: -65.468780 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -12.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -116.276125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.276125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.276125 (E_RNA) where: Base-Base interactions energy: -52.204 where: short stacking energy: -31.196 Base-Backbone interact. energy: -0.035 local terms energy: -64.037061 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -84.224282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.224282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.224282 (E_RNA) where: Base-Base interactions energy: -28.370 where: short stacking energy: -28.370 Base-Backbone interact. energy: -0.081 local terms energy: -55.773587 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -4.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -84.958037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.958037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.958037 (E_RNA) where: Base-Base interactions energy: -40.144 where: short stacking energy: -31.665 Base-Backbone interact. energy: 3.305 local terms energy: -48.119387 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: 0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -88.543630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.543630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.543630 (E_RNA) where: Base-Base interactions energy: -38.546 where: short stacking energy: -29.619 Base-Backbone interact. energy: -0.118 local terms energy: -49.878960 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -6.950 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: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -244.739613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.739613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.739613 (E_RNA) where: Base-Base interactions energy: -164.878 where: short stacking energy: -74.246 Base-Backbone interact. energy: 0.218 local terms energy: -80.079805 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -249.562738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.562738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.562738 (E_RNA) where: Base-Base interactions energy: -165.398 where: short stacking energy: -73.951 Base-Backbone interact. energy: -0.023 local terms energy: -84.141168 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -21.450 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: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -228.917847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.917847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.917847 (E_RNA) where: Base-Base interactions energy: -149.572 where: short stacking energy: -67.293 Base-Backbone interact. energy: -0.025 local terms energy: -79.320837 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -223.286581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.286581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.286581 (E_RNA) where: Base-Base interactions energy: -154.306 where: short stacking energy: -66.271 Base-Backbone interact. energy: -0.002 local terms energy: -68.978019 where: bonds (distance) C4'-P energy: -8.686 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -6.368 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -226.699975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.699975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.699975 (E_RNA) where: Base-Base interactions energy: -152.042 where: short stacking energy: -75.567 Base-Backbone interact. energy: -1.264 local terms energy: -73.393639 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -6.212 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -220.111239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.111239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.111239 (E_RNA) where: Base-Base interactions energy: -147.323 where: short stacking energy: -60.364 Base-Backbone interact. energy: -0.098 local terms energy: -72.690217 where: bonds (distance) C4'-P energy: -11.179 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -17.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -100.502608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.502608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.502608 (E_RNA) where: Base-Base interactions energy: -45.527 where: short stacking energy: -36.902 Base-Backbone interact. energy: -0.862 local terms energy: -54.113439 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -5.573 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: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -96.808795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.808795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.808795 (E_RNA) where: Base-Base interactions energy: -41.006 where: short stacking energy: -35.197 Base-Backbone interact. energy: 1.341 local terms energy: -57.143723 where: bonds (distance) C4'-P energy: -9.767 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -86.523656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.523656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.523656 (E_RNA) where: Base-Base interactions energy: -31.562 where: short stacking energy: -26.909 Base-Backbone interact. energy: -0.056 local terms energy: -54.905655 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -1.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -81.231195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.231195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.231195 (E_RNA) where: Base-Base interactions energy: -30.313 where: short stacking energy: -21.567 Base-Backbone interact. energy: -1.144 local terms energy: -49.774724 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -10.906 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -3.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -242.305163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.305163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.305163 (E_RNA) where: Base-Base interactions energy: -156.767 where: short stacking energy: -67.258 Base-Backbone interact. energy: -0.105 local terms energy: -85.433352 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -232.594915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.594915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.594915 (E_RNA) where: Base-Base interactions energy: -148.363 where: short stacking energy: -71.124 Base-Backbone interact. energy: -0.316 local terms energy: -83.915719 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -10.837 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: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -223.793071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.793071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.793071 (E_RNA) where: Base-Base interactions energy: -144.020 where: short stacking energy: -64.653 Base-Backbone interact. energy: -0.100 local terms energy: -79.672601 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -19.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -209.406443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.406443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.406443 (E_RNA) where: Base-Base interactions energy: -130.639 where: short stacking energy: -63.896 Base-Backbone interact. energy: -0.181 local terms energy: -78.585990 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -17.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -204.641783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.641783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.641783 (E_RNA) where: Base-Base interactions energy: -127.526 where: short stacking energy: -65.238 Base-Backbone interact. energy: -0.014 local terms energy: -77.101640 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -9.848 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: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -214.474585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.474585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.474585 (E_RNA) where: Base-Base interactions energy: -141.800 where: short stacking energy: -64.599 Base-Backbone interact. energy: -1.135 local terms energy: -71.540532 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -8.874 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -9.204 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: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -99.362816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.362816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.362816 (E_RNA) where: Base-Base interactions energy: -52.997 where: short stacking energy: -38.494 Base-Backbone interact. energy: -1.269 local terms energy: -45.097212 where: bonds (distance) C4'-P energy: -9.669 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -8.383 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -7.914 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: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -121.379730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.379730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.379730 (E_RNA) where: Base-Base interactions energy: -67.287 where: short stacking energy: -33.685 Base-Backbone interact. energy: -1.007 local terms energy: -53.085805 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -8.416 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -9.166 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: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -90.075590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.075590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.075590 (E_RNA) where: Base-Base interactions energy: -42.907 where: short stacking energy: -37.195 Base-Backbone interact. energy: 0.274 local terms energy: -47.442548 where: bonds (distance) C4'-P energy: -8.989 bonds (distance) P-C4' energy: -10.778 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -4.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -79.992065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.992065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.992065 (E_RNA) where: Base-Base interactions energy: -32.277 where: short stacking energy: -28.964 Base-Backbone interact. energy: -0.320 local terms energy: -47.395191 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -3.786 tors. eta vs tors. theta energy: 1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -246.961271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.961271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.961271 (E_RNA) where: Base-Base interactions energy: -173.278 where: short stacking energy: -69.107 Base-Backbone interact. energy: -0.145 local terms energy: -73.538231 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -240.925870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.925870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.925870 (E_RNA) where: Base-Base interactions energy: -154.050 where: short stacking energy: -81.405 Base-Backbone interact. energy: -2.198 local terms energy: -84.678712 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -219.671219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.671219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.671219 (E_RNA) where: Base-Base interactions energy: -140.333 where: short stacking energy: -64.696 Base-Backbone interact. energy: -0.297 local terms energy: -79.040912 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -20.713 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: 291 Temperature: 1.050000 Total energy: -221.902801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.902801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.902801 (E_RNA) where: Base-Base interactions energy: -142.764 where: short stacking energy: -63.313 Base-Backbone interact. energy: -0.057 local terms energy: -79.081591 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -18.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -198.452543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.452543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.452543 (E_RNA) where: Base-Base interactions energy: -137.818 where: short stacking energy: -57.910 Base-Backbone interact. energy: -0.148 local terms energy: -60.486323 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -12.206 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: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -210.819790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.819790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.819790 (E_RNA) where: Base-Base interactions energy: -139.642 where: short stacking energy: -58.460 Base-Backbone interact. energy: -0.122 local terms energy: -71.055649 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -10.796 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -100.044372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.044372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.044372 (E_RNA) where: Base-Base interactions energy: -43.951 where: short stacking energy: -36.466 Base-Backbone interact. energy: -0.100 local terms energy: -55.994278 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -0.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -144.739967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.739967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.739967 (E_RNA) where: Base-Base interactions energy: -90.739 where: short stacking energy: -50.983 Base-Backbone interact. energy: -1.709 local terms energy: -52.291742 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -9.645 flat angles C4'-P-C4' energy: -10.886 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -10.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -86.635501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.635501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.635501 (E_RNA) where: Base-Base interactions energy: -32.788 where: short stacking energy: -32.518 Base-Backbone interact. energy: -0.031 local terms energy: -53.816249 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -84.953606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.953606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.953606 (E_RNA) where: Base-Base interactions energy: -33.346 where: short stacking energy: -26.730 Base-Backbone interact. energy: -0.307 local terms energy: -51.300953 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: 1.026 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: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -241.676751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.676751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.676751 (E_RNA) where: Base-Base interactions energy: -153.940 where: short stacking energy: -70.972 Base-Backbone interact. energy: -0.052 local terms energy: -87.684825 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -22.756 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: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -245.124110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.124110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.124110 (E_RNA) where: Base-Base interactions energy: -160.506 where: short stacking energy: -72.453 Base-Backbone interact. energy: -0.314 local terms energy: -84.304220 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -10.113 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: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -228.671245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.671245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.671245 (E_RNA) where: Base-Base interactions energy: -152.721 where: short stacking energy: -68.767 Base-Backbone interact. energy: -0.043 local terms energy: -75.907188 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -19.826 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: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -213.515843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.515843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.515843 (E_RNA) where: Base-Base interactions energy: -140.085 where: short stacking energy: -67.579 Base-Backbone interact. energy: -0.037 local terms energy: -73.393880 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -18.788 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: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -217.265660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.265660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.265660 (E_RNA) where: Base-Base interactions energy: -145.148 where: short stacking energy: -59.414 Base-Backbone interact. energy: -0.346 local terms energy: -71.772017 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -12.241 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -15.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -176.536963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.536963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.536963 (E_RNA) where: Base-Base interactions energy: -108.349 where: short stacking energy: -55.216 Base-Backbone interact. energy: -0.055 local terms energy: -68.133539 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -17.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -155.402952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.402952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.402952 (E_RNA) where: Base-Base interactions energy: -91.989 where: short stacking energy: -43.391 Base-Backbone interact. energy: -0.213 local terms energy: -63.201243 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -10.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -86.925204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.925204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.925204 (E_RNA) where: Base-Base interactions energy: -38.854 where: short stacking energy: -38.854 Base-Backbone interact. energy: -1.328 local terms energy: -46.743719 where: bonds (distance) C4'-P energy: -10.437 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -1.759 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: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -84.682110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.682110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.682110 (E_RNA) where: Base-Base interactions energy: -31.485 where: short stacking energy: -29.887 Base-Backbone interact. energy: -1.271 local terms energy: -51.926476 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -0.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -81.815305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.815305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.815305 (E_RNA) where: Base-Base interactions energy: -32.390 where: short stacking energy: -32.390 Base-Backbone interact. energy: 2.399 local terms energy: -51.823933 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: 0.293 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: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -254.137023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.137023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.137023 (E_RNA) where: Base-Base interactions energy: -161.650 where: short stacking energy: -73.007 Base-Backbone interact. energy: -0.478 local terms energy: -92.009561 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -241.492272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.492272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.492272 (E_RNA) where: Base-Base interactions energy: -160.317 where: short stacking energy: -66.420 Base-Backbone interact. energy: -0.023 local terms energy: -81.152913 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -9.032 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: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -219.908206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.908206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.908206 (E_RNA) where: Base-Base interactions energy: -142.932 where: short stacking energy: -66.478 Base-Backbone interact. energy: -0.008 local terms energy: -76.968256 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -225.616711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.616711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.616711 (E_RNA) where: Base-Base interactions energy: -152.875 where: short stacking energy: -62.394 Base-Backbone interact. energy: -0.120 local terms energy: -72.622014 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -203.023370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.023370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.023370 (E_RNA) where: Base-Base interactions energy: -133.861 where: short stacking energy: -65.169 Base-Backbone interact. energy: -0.082 local terms energy: -69.080572 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -14.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -199.764057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.764057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.764057 (E_RNA) where: Base-Base interactions energy: -132.616 where: short stacking energy: -62.107 Base-Backbone interact. energy: -0.142 local terms energy: -67.005617 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -8.723 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: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -169.088367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.088367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.088367 (E_RNA) where: Base-Base interactions energy: -113.257 where: short stacking energy: -47.217 Base-Backbone interact. energy: -0.246 local terms energy: -55.585385 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -10.838 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -7.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -102.421709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.421709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.421709 (E_RNA) where: Base-Base interactions energy: -42.006 where: short stacking energy: -37.578 Base-Backbone interact. energy: 1.013 local terms energy: -61.428695 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -5.960 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: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -85.047495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.047495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.047495 (E_RNA) where: Base-Base interactions energy: -34.165 where: short stacking energy: -34.136 Base-Backbone interact. energy: -0.141 local terms energy: -50.741528 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -10.984 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -3.583 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: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -74.514990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.514990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.514990 (E_RNA) where: Base-Base interactions energy: -35.594 where: short stacking energy: -23.752 Base-Backbone interact. energy: -0.389 local terms energy: -38.532022 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -8.309 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: 4.875 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: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -248.921792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.921792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.921792 (E_RNA) where: Base-Base interactions energy: -166.698 where: short stacking energy: -73.389 Base-Backbone interact. energy: -0.157 local terms energy: -82.066422 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -21.252 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: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -242.849528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.849528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.849528 (E_RNA) where: Base-Base interactions energy: -160.836 where: short stacking energy: -64.581 Base-Backbone interact. energy: -0.005 local terms energy: -82.008154 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -231.827618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.827618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.827618 (E_RNA) where: Base-Base interactions energy: -145.407 where: short stacking energy: -65.148 Base-Backbone interact. energy: -0.727 local terms energy: -85.693524 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -221.046092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.046092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.046092 (E_RNA) where: Base-Base interactions energy: -147.242 where: short stacking energy: -72.208 Base-Backbone interact. energy: -0.013 local terms energy: -73.790428 where: bonds (distance) C4'-P energy: -10.974 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -215.448386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.448386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.448386 (E_RNA) where: Base-Base interactions energy: -145.363 where: short stacking energy: -66.377 Base-Backbone interact. energy: -0.076 local terms energy: -70.009192 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -17.599 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: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -189.121702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.121702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.121702 (E_RNA) where: Base-Base interactions energy: -121.531 where: short stacking energy: -57.530 Base-Backbone interact. energy: -1.455 local terms energy: -66.136474 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -182.338519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.338519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.338519 (E_RNA) where: Base-Base interactions energy: -118.113 where: short stacking energy: -56.390 Base-Backbone interact. energy: -0.928 local terms energy: -63.297030 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -11.355 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -14.843 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: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -93.281569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.281569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.281569 (E_RNA) where: Base-Base interactions energy: -34.865 where: short stacking energy: -33.565 Base-Backbone interact. energy: -0.430 local terms energy: -57.986986 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -10.145 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -99.929413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.929413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.929413 (E_RNA) where: Base-Base interactions energy: -42.501 where: short stacking energy: -28.561 Base-Backbone interact. energy: 0.057 local terms energy: -57.485295 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -78.872711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.872711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.872711 (E_RNA) where: Base-Base interactions energy: -42.019 where: short stacking energy: -30.513 Base-Backbone interact. energy: -0.195 local terms energy: -36.658708 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -6.784 flat angles C4'-P-C4' energy: -9.555 flat angles P-C4'-P energy: 1.958 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -244.665500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.665500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.665500 (E_RNA) where: Base-Base interactions energy: -161.400 where: short stacking energy: -74.850 Base-Backbone interact. energy: -2.122 local terms energy: -81.142842 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -244.370080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.370080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.370080 (E_RNA) where: Base-Base interactions energy: -160.703 where: short stacking energy: -76.316 Base-Backbone interact. energy: -0.357 local terms energy: -83.309402 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -10.476 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: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -230.926098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.926098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.926098 (E_RNA) where: Base-Base interactions energy: -155.519 where: short stacking energy: -60.132 Base-Backbone interact. energy: -0.415 local terms energy: -74.992072 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -17.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -212.828355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.828355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.828355 (E_RNA) where: Base-Base interactions energy: -136.361 where: short stacking energy: -61.426 Base-Backbone interact. energy: -0.073 local terms energy: -76.393629 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -212.295380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.295380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.295380 (E_RNA) where: Base-Base interactions energy: -146.426 where: short stacking energy: -64.529 Base-Backbone interact. energy: -0.326 local terms energy: -65.543429 where: bonds (distance) C4'-P energy: -8.398 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -202.424321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.424321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.424321 (E_RNA) where: Base-Base interactions energy: -138.128 where: short stacking energy: -67.817 Base-Backbone interact. energy: -0.652 local terms energy: -63.644814 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -11.249 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -14.705 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: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -184.171274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.171274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.171274 (E_RNA) where: Base-Base interactions energy: -121.212 where: short stacking energy: -60.521 Base-Backbone interact. energy: -0.960 local terms energy: -61.999475 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -11.237 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -88.277067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.277067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.277067 (E_RNA) where: Base-Base interactions energy: -29.086 where: short stacking energy: -28.256 Base-Backbone interact. energy: -0.077 local terms energy: -59.114720 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -10.380 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -88.860000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.860000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.860000 (E_RNA) where: Base-Base interactions energy: -33.225 where: short stacking energy: -27.398 Base-Backbone interact. energy: 0.936 local terms energy: -56.571002 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -101.780109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.780109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.780109 (E_RNA) where: Base-Base interactions energy: -57.532 where: short stacking energy: -40.581 Base-Backbone interact. energy: -0.107 local terms energy: -44.141143 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -4.319 flat angles C4'-P-C4' energy: -11.829 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -10.032 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: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -248.186295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.186295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.186295 (E_RNA) where: Base-Base interactions energy: -159.827 where: short stacking energy: -74.161 Base-Backbone interact. energy: -0.785 local terms energy: -87.573500 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -245.801313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.801313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.801313 (E_RNA) where: Base-Base interactions energy: -164.365 where: short stacking energy: -67.415 Base-Backbone interact. energy: -0.876 local terms energy: -80.560644 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -219.491906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.491906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.491906 (E_RNA) where: Base-Base interactions energy: -140.373 where: short stacking energy: -62.473 Base-Backbone interact. energy: -0.797 local terms energy: -78.322287 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -11.093 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: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -224.920023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.920023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.920023 (E_RNA) where: Base-Base interactions energy: -145.158 where: short stacking energy: -73.568 Base-Backbone interact. energy: -0.302 local terms energy: -79.459182 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -13.687 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: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -217.022891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.022891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.022891 (E_RNA) where: Base-Base interactions energy: -135.917 where: short stacking energy: -68.368 Base-Backbone interact. energy: -1.894 local terms energy: -79.211091 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -173.602090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.602090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.602090 (E_RNA) where: Base-Base interactions energy: -111.281 where: short stacking energy: -59.033 Base-Backbone interact. energy: -0.901 local terms energy: -61.420047 where: bonds (distance) C4'-P energy: -10.235 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -14.789 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: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -164.366498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.366498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.366498 (E_RNA) where: Base-Base interactions energy: -102.723 where: short stacking energy: -44.418 Base-Backbone interact. energy: 0.182 local terms energy: -61.825677 where: bonds (distance) C4'-P energy: -10.519 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -11.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -81.731012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.731012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.731012 (E_RNA) where: Base-Base interactions energy: -31.155 where: short stacking energy: -28.325 Base-Backbone interact. energy: -0.222 local terms energy: -50.353094 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -9.207 flat angles C4'-P-C4' energy: -10.976 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -3.762 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: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -81.762846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.762846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.762846 (E_RNA) where: Base-Base interactions energy: -35.272 where: short stacking energy: -29.604 Base-Backbone interact. energy: -1.118 local terms energy: -45.373638 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -10.233 flat angles C4'-P-C4' energy: -10.552 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -86.903871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.903871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.903871 (E_RNA) where: Base-Base interactions energy: -40.147 where: short stacking energy: -39.289 Base-Backbone interact. energy: 0.479 local terms energy: -47.235388 where: bonds (distance) C4'-P energy: -8.731 bonds (distance) P-C4' energy: -11.402 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -243.874700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.874700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.874700 (E_RNA) where: Base-Base interactions energy: -165.019 where: short stacking energy: -78.967 Base-Backbone interact. energy: -0.306 local terms energy: -78.549775 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -229.063978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.063978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.063978 (E_RNA) where: Base-Base interactions energy: -144.837 where: short stacking energy: -72.114 Base-Backbone interact. energy: -0.675 local terms energy: -83.552063 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -25.258 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: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -240.594700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.594700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.594700 (E_RNA) where: Base-Base interactions energy: -163.265 where: short stacking energy: -74.650 Base-Backbone interact. energy: -0.590 local terms energy: -76.740283 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -225.740431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.740431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.740431 (E_RNA) where: Base-Base interactions energy: -155.382 where: short stacking energy: -64.989 Base-Backbone interact. energy: -0.644 local terms energy: -69.714059 where: bonds (distance) C4'-P energy: -8.806 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -20.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -213.252577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.252577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.252577 (E_RNA) where: Base-Base interactions energy: -143.264 where: short stacking energy: -64.859 Base-Backbone interact. energy: -0.797 local terms energy: -69.191589 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -17.795 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: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -176.713034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.713034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.713034 (E_RNA) where: Base-Base interactions energy: -107.838 where: short stacking energy: -59.454 Base-Backbone interact. energy: 0.768 local terms energy: -69.642663 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -12.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -174.463117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.463117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.463117 (E_RNA) where: Base-Base interactions energy: -112.004 where: short stacking energy: -55.039 Base-Backbone interact. energy: -1.256 local terms energy: -61.203209 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -10.984 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -10.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -86.697639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.697639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.697639 (E_RNA) where: Base-Base interactions energy: -29.287 where: short stacking energy: -29.287 Base-Backbone interact. energy: -0.031 local terms energy: -57.379868 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -6.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -88.159269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.159269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.159269 (E_RNA) where: Base-Base interactions energy: -43.958 where: short stacking energy: -36.344 Base-Backbone interact. energy: -0.946 local terms energy: -43.255136 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -6.309 flat angles C4'-P-C4' energy: -9.759 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -75.623100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.623100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.623100 (E_RNA) where: Base-Base interactions energy: -30.690 where: short stacking energy: -29.193 Base-Backbone interact. energy: -0.728 local terms energy: -44.204594 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -3.750 tors. eta vs tors. theta energy: -1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -224.047757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.047757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.047757 (E_RNA) where: Base-Base interactions energy: -151.453 where: short stacking energy: -70.731 Base-Backbone interact. energy: -0.001 local terms energy: -72.594379 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -20.082 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: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -223.890286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.890286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.890286 (E_RNA) where: Base-Base interactions energy: -149.913 where: short stacking energy: -59.494 Base-Backbone interact. energy: -0.169 local terms energy: -73.807864 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -13.422 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: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -232.473139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.473139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.473139 (E_RNA) where: Base-Base interactions energy: -145.531 where: short stacking energy: -66.167 Base-Backbone interact. energy: -2.328 local terms energy: -84.614185 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -229.000751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.000751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.000751 (E_RNA) where: Base-Base interactions energy: -155.047 where: short stacking energy: -62.431 Base-Backbone interact. energy: -0.008 local terms energy: -73.945952 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -216.347831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.347831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.347831 (E_RNA) where: Base-Base interactions energy: -148.038 where: short stacking energy: -55.493 Base-Backbone interact. energy: -0.126 local terms energy: -68.183464 where: bonds (distance) C4'-P energy: -9.836 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -19.580 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: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -174.742867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.742867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.742867 (E_RNA) where: Base-Base interactions energy: -104.510 where: short stacking energy: -50.170 Base-Backbone interact. energy: -0.564 local terms energy: -69.669305 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -11.707 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: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -184.889421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.889421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.889421 (E_RNA) where: Base-Base interactions energy: -119.353 where: short stacking energy: -55.361 Base-Backbone interact. energy: -1.108 local terms energy: -64.428590 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -11.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -92.204151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.204151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.204151 (E_RNA) where: Base-Base interactions energy: -46.061 where: short stacking energy: -42.353 Base-Backbone interact. energy: 0.267 local terms energy: -46.410058 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -8.570 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -90.265056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.265056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.265056 (E_RNA) where: Base-Base interactions energy: -37.025 where: short stacking energy: -27.114 Base-Backbone interact. energy: -0.005 local terms energy: -53.234163 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -3.438 tors. eta vs tors. theta energy: -7.658 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: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -78.158896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.158896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.158896 (E_RNA) where: Base-Base interactions energy: -19.867 where: short stacking energy: -19.867 Base-Backbone interact. energy: -0.092 local terms energy: -58.200356 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -4.447 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: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -233.880001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.880001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.880001 (E_RNA) where: Base-Base interactions energy: -148.944 where: short stacking energy: -68.703 Base-Backbone interact. energy: -0.001 local terms energy: -84.935005 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -238.953483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.953483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.953483 (E_RNA) where: Base-Base interactions energy: -162.022 where: short stacking energy: -75.883 Base-Backbone interact. energy: -0.019 local terms energy: -76.912545 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -20.089 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: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -239.047069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.047069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.047069 (E_RNA) where: Base-Base interactions energy: -162.103 where: short stacking energy: -67.275 Base-Backbone interact. energy: -0.078 local terms energy: -76.866068 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -18.153 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: 299 Temperature: 1.050000 Total energy: -233.028235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.028235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.028235 (E_RNA) where: Base-Base interactions energy: -157.352 where: short stacking energy: -64.344 Base-Backbone interact. energy: -0.407 local terms energy: -75.269020 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -12.540 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: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -193.129789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.129789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.129789 (E_RNA) where: Base-Base interactions energy: -131.050 where: short stacking energy: -56.223 Base-Backbone interact. energy: -0.634 local terms energy: -61.446211 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -11.680 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -11.392 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: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -187.820579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.820579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.820579 (E_RNA) where: Base-Base interactions energy: -118.435 where: short stacking energy: -58.540 Base-Backbone interact. energy: -0.169 local terms energy: -69.216613 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -8.016 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: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -174.988747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.988747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.988747 (E_RNA) where: Base-Base interactions energy: -118.181 where: short stacking energy: -61.330 Base-Backbone interact. energy: -0.131 local terms energy: -56.676545 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -8.575 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -96.937355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.937355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.937355 (E_RNA) where: Base-Base interactions energy: -36.547 where: short stacking energy: -23.751 Base-Backbone interact. energy: -0.327 local terms energy: -60.063937 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -3.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -85.623699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.623699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.623699 (E_RNA) where: Base-Base interactions energy: -28.028 where: short stacking energy: -28.028 Base-Backbone interact. energy: -0.115 local terms energy: -57.480764 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -5.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -85.434941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.434941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.434941 (E_RNA) where: Base-Base interactions energy: -39.337 where: short stacking energy: -34.067 Base-Backbone interact. energy: -0.418 local terms energy: -45.680018 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -9.460 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: 0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -237.403485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.403485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.403485 (E_RNA) where: Base-Base interactions energy: -155.712 where: short stacking energy: -71.201 Base-Backbone interact. energy: -0.324 local terms energy: -81.367328 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -23.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -235.583262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.583262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.583262 (E_RNA) where: Base-Base interactions energy: -162.746 where: short stacking energy: -62.269 Base-Backbone interact. energy: -0.047 local terms energy: -72.790446 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -8.077 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: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -219.951234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.951234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.951234 (E_RNA) where: Base-Base interactions energy: -148.534 where: short stacking energy: -67.108 Base-Backbone interact. energy: -0.478 local terms energy: -70.938701 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -230.078814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.078814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.078814 (E_RNA) where: Base-Base interactions energy: -154.583 where: short stacking energy: -72.115 Base-Backbone interact. energy: -0.695 local terms energy: -74.801108 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -19.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -207.700445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.700445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.700445 (E_RNA) where: Base-Base interactions energy: -136.448 where: short stacking energy: -60.438 Base-Backbone interact. energy: -0.544 local terms energy: -70.708851 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -15.850 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: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -175.240159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.240159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.240159 (E_RNA) where: Base-Base interactions energy: -105.763 where: short stacking energy: -52.323 Base-Backbone interact. energy: -0.185 local terms energy: -69.292258 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -12.444 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: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -181.059738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.059738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.059738 (E_RNA) where: Base-Base interactions energy: -118.840 where: short stacking energy: -48.654 Base-Backbone interact. energy: -0.998 local terms energy: -61.222512 where: bonds (distance) C4'-P energy: -10.135 bonds (distance) P-C4' energy: -10.399 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -14.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -96.424672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.424672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.424672 (E_RNA) where: Base-Base interactions energy: -41.843 where: short stacking energy: -36.783 Base-Backbone interact. energy: -0.109 local terms energy: -54.472992 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -7.191 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: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -82.052517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.052517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.052517 (E_RNA) where: Base-Base interactions energy: -28.704 where: short stacking energy: -28.596 Base-Backbone interact. energy: -0.121 local terms energy: -53.227586 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -10.571 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -4.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -81.703208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.703208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.703208 (E_RNA) where: Base-Base interactions energy: -20.727 where: short stacking energy: -20.727 Base-Backbone interact. energy: -0.029 local terms energy: -60.948001 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -5.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -232.984043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.984043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.984043 (E_RNA) where: Base-Base interactions energy: -154.524 where: short stacking energy: -64.874 Base-Backbone interact. energy: -0.436 local terms energy: -78.024526 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -20.317 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: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -239.937032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.937032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.937032 (E_RNA) where: Base-Base interactions energy: -152.824 where: short stacking energy: -64.083 Base-Backbone interact. energy: -1.895 local terms energy: -85.218301 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -24.056 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: 301 Temperature: 1.000000 Total energy: -231.261883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.261883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.261883 (E_RNA) where: Base-Base interactions energy: -160.389 where: short stacking energy: -76.641 Base-Backbone interact. energy: -0.209 local terms energy: -70.663833 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -6.072 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: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -223.199385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.199385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.199385 (E_RNA) where: Base-Base interactions energy: -144.489 where: short stacking energy: -65.206 Base-Backbone interact. energy: -1.101 local terms energy: -77.609030 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -202.454592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.454592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.454592 (E_RNA) where: Base-Base interactions energy: -130.032 where: short stacking energy: -63.161 Base-Backbone interact. energy: -0.259 local terms energy: -72.163141 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -16.051 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: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -191.088933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.088933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.088933 (E_RNA) where: Base-Base interactions energy: -122.476 where: short stacking energy: -56.809 Base-Backbone interact. energy: -0.059 local terms energy: -68.554227 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -7.720 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: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -146.797393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.797393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.797393 (E_RNA) where: Base-Base interactions energy: -85.856 where: short stacking energy: -40.196 Base-Backbone interact. energy: -0.605 local terms energy: -60.336105 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -11.925 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: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -92.654242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.654242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.654242 (E_RNA) where: Base-Base interactions energy: -37.458 where: short stacking energy: -34.602 Base-Backbone interact. energy: -0.019 local terms energy: -55.177326 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -85.336500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.336500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.336500 (E_RNA) where: Base-Base interactions energy: -28.955 where: short stacking energy: -28.955 Base-Backbone interact. energy: 0.500 local terms energy: -56.881832 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -10.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -80.158009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.158009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.158009 (E_RNA) where: Base-Base interactions energy: -25.419 where: short stacking energy: -25.419 Base-Backbone interact. energy: -0.065 local terms energy: -54.673265 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -12.466 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -5.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -230.957708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.957708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.957708 (E_RNA) where: Base-Base interactions energy: -142.693 where: short stacking energy: -65.270 Base-Backbone interact. energy: -0.002 local terms energy: -88.262084 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -22.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -240.119380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.119380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.119380 (E_RNA) where: Base-Base interactions energy: -155.590 where: short stacking energy: -72.512 Base-Backbone interact. energy: -0.874 local terms energy: -83.656084 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -235.836458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.836458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.836458 (E_RNA) where: Base-Base interactions energy: -162.754 where: short stacking energy: -67.831 Base-Backbone interact. energy: 1.861 local terms energy: -74.942998 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -19.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -224.035942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.035942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.035942 (E_RNA) where: Base-Base interactions energy: -146.391 where: short stacking energy: -69.768 Base-Backbone interact. energy: -0.020 local terms energy: -77.624257 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -11.095 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -21.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -202.929213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.929213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.929213 (E_RNA) where: Base-Base interactions energy: -134.383 where: short stacking energy: -60.986 Base-Backbone interact. energy: -0.067 local terms energy: -68.479485 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -16.515 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: 302 Temperature: 1.150000 Total energy: -176.574368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.574368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.574368 (E_RNA) where: Base-Base interactions energy: -116.131 where: short stacking energy: -56.770 Base-Backbone interact. energy: -0.806 local terms energy: -59.638167 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -10.649 flat angles P-C4'-P energy: -8.673 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: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -108.663706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.663706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.663706 (E_RNA) where: Base-Base interactions energy: -60.729 where: short stacking energy: -38.800 Base-Backbone interact. energy: 0.347 local terms energy: -48.282033 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -7.686 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -7.663 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: 302 Temperature: 1.250000 Total energy: -154.493949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.493949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.493949 (E_RNA) where: Base-Base interactions energy: -94.188 where: short stacking energy: -54.315 Base-Backbone interact. energy: -0.117 local terms energy: -60.188594 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -9.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -87.052542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.052542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.052542 (E_RNA) where: Base-Base interactions energy: -36.550 where: short stacking energy: -33.487 Base-Backbone interact. energy: -0.086 local terms energy: -50.416072 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -10.350 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -78.613332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.613332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.613332 (E_RNA) where: Base-Base interactions energy: -30.701 where: short stacking energy: -26.525 Base-Backbone interact. energy: -0.129 local terms energy: -47.783602 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -239.819685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.819685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.819685 (E_RNA) where: Base-Base interactions energy: -157.100 where: short stacking energy: -72.568 Base-Backbone interact. energy: -0.500 local terms energy: -82.219722 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -23.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -248.454434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.454434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.454434 (E_RNA) where: Base-Base interactions energy: -165.806 where: short stacking energy: -76.390 Base-Backbone interact. energy: -0.001 local terms energy: -82.647307 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -23.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -235.199774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.199774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.199774 (E_RNA) where: Base-Base interactions energy: -156.753 where: short stacking energy: -74.568 Base-Backbone interact. energy: -0.209 local terms energy: -78.237533 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -235.355026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.355026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.355026 (E_RNA) where: Base-Base interactions energy: -155.158 where: short stacking energy: -66.235 Base-Backbone interact. energy: -0.011 local terms energy: -80.186500 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -197.372791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.372791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.372791 (E_RNA) where: Base-Base interactions energy: -123.202 where: short stacking energy: -66.224 Base-Backbone interact. energy: -0.489 local terms energy: -73.681454 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -17.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -173.435361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.435361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.435361 (E_RNA) where: Base-Base interactions energy: -114.875 where: short stacking energy: -48.124 Base-Backbone interact. energy: -0.149 local terms energy: -58.411102 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -8.707 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -135.699609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.699609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.699609 (E_RNA) where: Base-Base interactions energy: -76.859 where: short stacking energy: -43.067 Base-Backbone interact. energy: -1.486 local terms energy: -57.354357 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -139.414689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.414689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.414689 (E_RNA) where: Base-Base interactions energy: -91.873 where: short stacking energy: -46.641 Base-Backbone interact. energy: -0.179 local terms energy: -47.361843 where: bonds (distance) C4'-P energy: -10.772 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -1.940 tors. eta vs tors. theta energy: -3.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -81.047214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.047214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.047214 (E_RNA) where: Base-Base interactions energy: -30.313 where: short stacking energy: -30.313 Base-Backbone interact. energy: 1.475 local terms energy: -52.209867 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -9.907 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -6.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -80.166544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.166544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.166544 (E_RNA) where: Base-Base interactions energy: -29.746 where: short stacking energy: -28.479 Base-Backbone interact. energy: -0.291 local terms energy: -50.129808 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -3.397 tors. eta vs tors. theta energy: 0.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -248.996537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.996537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.996537 (E_RNA) where: Base-Base interactions energy: -168.504 where: short stacking energy: -72.907 Base-Backbone interact. energy: -0.185 local terms energy: -80.307385 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -9.719 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: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -226.321781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.321781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.321781 (E_RNA) where: Base-Base interactions energy: -145.969 where: short stacking energy: -69.418 Base-Backbone interact. energy: -0.335 local terms energy: -80.017489 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -10.400 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: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -223.547809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.547809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.547809 (E_RNA) where: Base-Base interactions energy: -147.093 where: short stacking energy: -62.642 Base-Backbone interact. energy: -0.147 local terms energy: -76.307707 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -17.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -219.925510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.925510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.925510 (E_RNA) where: Base-Base interactions energy: -153.784 where: short stacking energy: -64.763 Base-Backbone interact. energy: -0.574 local terms energy: -65.567390 where: bonds (distance) C4'-P energy: -8.232 bonds (distance) P-C4' energy: -11.282 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -205.302854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.302854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.302854 (E_RNA) where: Base-Base interactions energy: -126.707 where: short stacking energy: -61.017 Base-Backbone interact. energy: -0.002 local terms energy: -78.593684 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -8.618 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: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -188.616986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.616986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.616986 (E_RNA) where: Base-Base interactions energy: -121.262 where: short stacking energy: -58.303 Base-Backbone interact. energy: -0.083 local terms energy: -67.272205 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -11.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -141.391598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.391598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.391598 (E_RNA) where: Base-Base interactions energy: -78.871 where: short stacking energy: -35.137 Base-Backbone interact. energy: -0.029 local terms energy: -62.491088 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -129.354415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.354415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.354415 (E_RNA) where: Base-Base interactions energy: -77.285 where: short stacking energy: -36.088 Base-Backbone interact. energy: -0.155 local terms energy: -51.915360 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -10.835 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -6.519 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: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -88.809742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.809742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.809742 (E_RNA) where: Base-Base interactions energy: -41.966 where: short stacking energy: -21.734 Base-Backbone interact. energy: -0.358 local terms energy: -46.485914 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -4.786 tors. eta vs tors. theta energy: -0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -84.424648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.424648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.424648 (E_RNA) where: Base-Base interactions energy: -25.700 where: short stacking energy: -24.296 Base-Backbone interact. energy: -0.282 local terms energy: -58.442382 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -11.599 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: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -243.386804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.386804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.386804 (E_RNA) where: Base-Base interactions energy: -155.327 where: short stacking energy: -74.036 Base-Backbone interact. energy: -0.487 local terms energy: -87.572801 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -231.159431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.159431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.159431 (E_RNA) where: Base-Base interactions energy: -152.326 where: short stacking energy: -68.239 Base-Backbone interact. energy: -0.207 local terms energy: -78.626640 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -224.219576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.219576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.219576 (E_RNA) where: Base-Base interactions energy: -145.672 where: short stacking energy: -76.024 Base-Backbone interact. energy: -0.257 local terms energy: -78.290836 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -211.330708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.330708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.330708 (E_RNA) where: Base-Base interactions energy: -133.018 where: short stacking energy: -69.607 Base-Backbone interact. energy: -0.153 local terms energy: -78.158969 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -16.397 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: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -209.615255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.615255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.615255 (E_RNA) where: Base-Base interactions energy: -135.168 where: short stacking energy: -71.001 Base-Backbone interact. energy: -0.727 local terms energy: -73.720484 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -185.795078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.795078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.795078 (E_RNA) where: Base-Base interactions energy: -123.122 where: short stacking energy: -48.079 Base-Backbone interact. energy: -0.007 local terms energy: -62.666331 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -11.076 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -13.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -90.061340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.061340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.061340 (E_RNA) where: Base-Base interactions energy: -35.768 where: short stacking energy: -30.720 Base-Backbone interact. energy: -0.179 local terms energy: -54.113973 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -91.529915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.529915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.529915 (E_RNA) where: Base-Base interactions energy: -45.597 where: short stacking energy: -30.643 Base-Backbone interact. energy: -0.204 local terms energy: -45.728789 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: 0.441 tors. eta vs tors. theta energy: -0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -109.920346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.920346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.920346 (E_RNA) where: Base-Base interactions energy: -54.077 where: short stacking energy: -34.074 Base-Backbone interact. energy: 1.714 local terms energy: -57.557383 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -2.624 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: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -89.521581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.521581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.521581 (E_RNA) where: Base-Base interactions energy: -37.796 where: short stacking energy: -40.796 Base-Backbone interact. energy: -1.663 local terms energy: -50.062871 where: bonds (distance) C4'-P energy: -10.631 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -237.465784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.465784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.465784 (E_RNA) where: Base-Base interactions energy: -160.267 where: short stacking energy: -76.003 Base-Backbone interact. energy: -0.060 local terms energy: -77.137949 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -230.473506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.473506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.473506 (E_RNA) where: Base-Base interactions energy: -149.360 where: short stacking energy: -67.478 Base-Backbone interact. energy: -0.061 local terms energy: -81.051921 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -218.108511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.108511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.108511 (E_RNA) where: Base-Base interactions energy: -134.979 where: short stacking energy: -70.457 Base-Backbone interact. energy: -1.680 local terms energy: -81.450248 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -202.121971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.121971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.121971 (E_RNA) where: Base-Base interactions energy: -126.435 where: short stacking energy: -62.437 Base-Backbone interact. energy: -1.783 local terms energy: -73.903961 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -221.958684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.958684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.958684 (E_RNA) where: Base-Base interactions energy: -147.993 where: short stacking energy: -63.142 Base-Backbone interact. energy: -0.886 local terms energy: -73.080126 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -11.389 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -194.907939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.907939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.907939 (E_RNA) where: Base-Base interactions energy: -119.953 where: short stacking energy: -61.930 Base-Backbone interact. energy: -0.002 local terms energy: -74.952475 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -100.581151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.581151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.581151 (E_RNA) where: Base-Base interactions energy: -41.768 where: short stacking energy: -38.814 Base-Backbone interact. energy: -0.322 local terms energy: -58.490823 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -11.182 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -126.812037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.812037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.812037 (E_RNA) where: Base-Base interactions energy: -75.950 where: short stacking energy: -34.304 Base-Backbone interact. energy: -0.826 local terms energy: -50.036020 where: bonds (distance) C4'-P energy: -12.295 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -4.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -116.164144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.164144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.164144 (E_RNA) where: Base-Base interactions energy: -71.272 where: short stacking energy: -34.149 Base-Backbone interact. energy: 0.341 local terms energy: -45.232911 where: bonds (distance) C4'-P energy: -7.079 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -11.166 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -78.003762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.003762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.003762 (E_RNA) where: Base-Base interactions energy: -23.242 where: short stacking energy: -23.362 Base-Backbone interact. energy: 0.572 local terms energy: -55.333768 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -4.224 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: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -233.882848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.882848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.882848 (E_RNA) where: Base-Base interactions energy: -148.963 where: short stacking energy: -74.824 Base-Backbone interact. energy: -0.101 local terms energy: -84.818535 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -22.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -236.167337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.167337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.167337 (E_RNA) where: Base-Base interactions energy: -159.694 where: short stacking energy: -67.693 Base-Backbone interact. energy: -0.593 local terms energy: -75.879675 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -215.124561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.124561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.124561 (E_RNA) where: Base-Base interactions energy: -144.380 where: short stacking energy: -56.487 Base-Backbone interact. energy: -0.059 local terms energy: -70.685423 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -19.819 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: 307 Temperature: 1.050000 Total energy: -222.659634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.659634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.659634 (E_RNA) where: Base-Base interactions energy: -148.618 where: short stacking energy: -74.196 Base-Backbone interact. energy: -0.608 local terms energy: -73.433705 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -9.590 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -20.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -205.702578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.702578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.702578 (E_RNA) where: Base-Base interactions energy: -141.138 where: short stacking energy: -66.178 Base-Backbone interact. energy: -0.071 local terms energy: -64.494091 where: bonds (distance) C4'-P energy: -9.606 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -18.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -175.688500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.688500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.688500 (E_RNA) where: Base-Base interactions energy: -112.420 where: short stacking energy: -52.387 Base-Backbone interact. energy: -1.023 local terms energy: -62.245975 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -10.722 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -14.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -99.475405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.475405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.475405 (E_RNA) where: Base-Base interactions energy: -33.316 where: short stacking energy: -32.210 Base-Backbone interact. energy: -0.100 local terms energy: -66.059172 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -9.221 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: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -98.402695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.402695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.402695 (E_RNA) where: Base-Base interactions energy: -48.301 where: short stacking energy: -32.976 Base-Backbone interact. energy: -0.491 local terms energy: -49.609725 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -7.350 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: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -87.922502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.922502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.922502 (E_RNA) where: Base-Base interactions energy: -36.281 where: short stacking energy: -31.516 Base-Backbone interact. energy: 0.441 local terms energy: -52.083186 where: bonds (distance) C4'-P energy: -7.930 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -5.149 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: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -77.439009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.439009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.439009 (E_RNA) where: Base-Base interactions energy: -24.981 where: short stacking energy: -23.453 Base-Backbone interact. energy: -0.547 local terms energy: -51.911109 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -9.894 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -247.627493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.627493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.627493 (E_RNA) where: Base-Base interactions energy: -164.647 where: short stacking energy: -71.952 Base-Backbone interact. energy: -1.057 local terms energy: -81.923052 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -224.731273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.731273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.731273 (E_RNA) where: Base-Base interactions energy: -149.170 where: short stacking energy: -68.185 Base-Backbone interact. energy: 0.171 local terms energy: -75.732470 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -222.889912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.889912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.889912 (E_RNA) where: Base-Base interactions energy: -144.547 where: short stacking energy: -64.951 Base-Backbone interact. energy: -0.062 local terms energy: -78.281250 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -205.003017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.003017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.003017 (E_RNA) where: Base-Base interactions energy: -138.489 where: short stacking energy: -68.526 Base-Backbone interact. energy: -0.014 local terms energy: -66.500392 where: bonds (distance) C4'-P energy: -6.165 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -18.233 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: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -184.390324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.390324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.390324 (E_RNA) where: Base-Base interactions energy: -115.492 where: short stacking energy: -57.365 Base-Backbone interact. energy: -0.727 local terms energy: -68.171852 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -12.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -200.518859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.518859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.518859 (E_RNA) where: Base-Base interactions energy: -129.667 where: short stacking energy: -57.986 Base-Backbone interact. energy: -0.641 local terms energy: -70.210892 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -104.526669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.526669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.526669 (E_RNA) where: Base-Base interactions energy: -56.080 where: short stacking energy: -40.450 Base-Backbone interact. energy: -0.001 local terms energy: -48.445416 where: bonds (distance) C4'-P energy: -10.893 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -6.368 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: -8.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -99.171659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.171659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.171659 (E_RNA) where: Base-Base interactions energy: -45.303 where: short stacking energy: -38.564 Base-Backbone interact. energy: -0.152 local terms energy: -53.716749 where: bonds (distance) C4'-P energy: -9.784 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -7.938 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: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -91.521720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.521720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.521720 (E_RNA) where: Base-Base interactions energy: -40.694 where: short stacking energy: -22.383 Base-Backbone interact. energy: -0.562 local terms energy: -50.265715 where: bonds (distance) C4'-P energy: -8.354 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -2.132 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: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -84.695458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.695458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.695458 (E_RNA) where: Base-Base interactions energy: -32.834 where: short stacking energy: -32.834 Base-Backbone interact. energy: -0.050 local terms energy: -51.811738 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -248.040938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.040938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.040938 (E_RNA) where: Base-Base interactions energy: -168.084 where: short stacking energy: -74.624 Base-Backbone interact. energy: -0.321 local terms energy: -79.636042 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -227.638038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.638038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.638038 (E_RNA) where: Base-Base interactions energy: -144.322 where: short stacking energy: -70.109 Base-Backbone interact. energy: -0.045 local terms energy: -83.271426 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -226.817639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.817639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.817639 (E_RNA) where: Base-Base interactions energy: -146.377 where: short stacking energy: -71.664 Base-Backbone interact. energy: -0.481 local terms energy: -79.959663 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -183.051743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.051743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.051743 (E_RNA) where: Base-Base interactions energy: -112.404 where: short stacking energy: -55.166 Base-Backbone interact. energy: -0.613 local terms energy: -70.034195 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -13.445 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: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -199.012538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.012538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.012538 (E_RNA) where: Base-Base interactions energy: -129.420 where: short stacking energy: -57.519 Base-Backbone interact. energy: -0.153 local terms energy: -69.439239 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -12.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -201.670387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.670387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.670387 (E_RNA) where: Base-Base interactions energy: -132.130 where: short stacking energy: -53.385 Base-Backbone interact. energy: -0.080 local terms energy: -69.459591 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -17.488 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: 309 Temperature: 1.200000 Total energy: -99.814605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.814605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.814605 (E_RNA) where: Base-Base interactions energy: -48.334 where: short stacking energy: -45.907 Base-Backbone interact. energy: 1.903 local terms energy: -53.384217 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -134.920762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.920762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.920762 (E_RNA) where: Base-Base interactions energy: -74.797 where: short stacking energy: -42.144 Base-Backbone interact. energy: 0.844 local terms energy: -60.968133 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -11.170 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -11.125 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: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -88.326209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.326209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.326209 (E_RNA) where: Base-Base interactions energy: -30.406 where: short stacking energy: -30.261 Base-Backbone interact. energy: -0.189 local terms energy: -57.730958 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -7.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -76.083866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.083866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.083866 (E_RNA) where: Base-Base interactions energy: -27.108 where: short stacking energy: -24.458 Base-Backbone interact. energy: -0.154 local terms energy: -48.821792 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -9.700 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: 2.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -248.233334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.233334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.233334 (E_RNA) where: Base-Base interactions energy: -160.877 where: short stacking energy: -76.788 Base-Backbone interact. energy: -1.576 local terms energy: -85.779875 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -14.148 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: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -234.272633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.272633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.272633 (E_RNA) where: Base-Base interactions energy: -158.205 where: short stacking energy: -65.992 Base-Backbone interact. energy: -0.501 local terms energy: -75.566630 where: bonds (distance) C4'-P energy: -10.292 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -20.365 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: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -226.654958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.654958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.654958 (E_RNA) where: Base-Base interactions energy: -147.695 where: short stacking energy: -70.889 Base-Backbone interact. energy: -0.002 local terms energy: -78.958304 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -189.256437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.256437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.256437 (E_RNA) where: Base-Base interactions energy: -125.604 where: short stacking energy: -49.516 Base-Backbone interact. energy: -0.079 local terms energy: -63.573610 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -12.064 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: 310 Temperature: 1.100000 Total energy: -195.948491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.948491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.948491 (E_RNA) where: Base-Base interactions energy: -122.822 where: short stacking energy: -60.303 Base-Backbone interact. energy: -0.192 local terms energy: -72.934651 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -16.194 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: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -192.544682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.544682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.544682 (E_RNA) where: Base-Base interactions energy: -129.215 where: short stacking energy: -50.380 Base-Backbone interact. energy: -0.114 local terms energy: -63.215463 where: bonds (distance) C4'-P energy: -10.731 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -16.296 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: 310 Temperature: 1.200000 Total energy: -109.769010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.769010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.769010 (E_RNA) where: Base-Base interactions energy: -42.556 where: short stacking energy: -42.556 Base-Backbone interact. energy: -0.001 local terms energy: -67.211573 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -3.843 tors. eta vs tors. theta energy: -10.843 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: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -104.293117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.293117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.293117 (E_RNA) where: Base-Base interactions energy: -47.185 where: short stacking energy: -38.620 Base-Backbone interact. energy: -1.059 local terms energy: -56.048935 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -6.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -93.302416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.302416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.302416 (E_RNA) where: Base-Base interactions energy: -36.625 where: short stacking energy: -31.888 Base-Backbone interact. energy: -0.221 local terms energy: -56.456724 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -3.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -84.561810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.561810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.561810 (E_RNA) where: Base-Base interactions energy: -27.578 where: short stacking energy: -16.388 Base-Backbone interact. energy: -0.113 local terms energy: -56.870535 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -251.917010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.917010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.917010 (E_RNA) where: Base-Base interactions energy: -166.176 where: short stacking energy: -76.109 Base-Backbone interact. energy: -0.839 local terms energy: -84.902442 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -20.997 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: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -229.993521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.993521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.993521 (E_RNA) where: Base-Base interactions energy: -148.714 where: short stacking energy: -71.963 Base-Backbone interact. energy: -0.471 local terms energy: -80.809217 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -230.670693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.670693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.670693 (E_RNA) where: Base-Base interactions energy: -150.304 where: short stacking energy: -68.736 Base-Backbone interact. energy: -0.121 local terms energy: -80.245324 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -199.209493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.209493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.209493 (E_RNA) where: Base-Base interactions energy: -126.754 where: short stacking energy: -56.817 Base-Backbone interact. energy: 0.923 local terms energy: -73.379174 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -13.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -186.846460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.846460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.846460 (E_RNA) where: Base-Base interactions energy: -123.542 where: short stacking energy: -51.776 Base-Backbone interact. energy: -0.251 local terms energy: -63.053453 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -8.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -199.795222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.795222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.795222 (E_RNA) where: Base-Base interactions energy: -133.104 where: short stacking energy: -65.878 Base-Backbone interact. energy: -0.034 local terms energy: -66.657522 where: bonds (distance) C4'-P energy: -10.728 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -14.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -90.895878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.895878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.895878 (E_RNA) where: Base-Base interactions energy: -40.546 where: short stacking energy: -35.934 Base-Backbone interact. energy: -0.349 local terms energy: -50.000305 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -9.568 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: 1.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -104.015771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.015771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.015771 (E_RNA) where: Base-Base interactions energy: -39.807 where: short stacking energy: -38.979 Base-Backbone interact. energy: -0.155 local terms energy: -64.053402 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -84.658022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.658022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.658022 (E_RNA) where: Base-Base interactions energy: -41.194 where: short stacking energy: -33.821 Base-Backbone interact. energy: -0.302 local terms energy: -43.162030 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -6.310 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -77.454713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.454713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.454713 (E_RNA) where: Base-Base interactions energy: -32.049 where: short stacking energy: -27.204 Base-Backbone interact. energy: -0.550 local terms energy: -44.854939 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -9.890 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: 0.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -252.242338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.242338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.242338 (E_RNA) where: Base-Base interactions energy: -163.384 where: short stacking energy: -77.497 Base-Backbone interact. energy: -0.951 local terms energy: -87.907803 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -14.151 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: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -236.313869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.313869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.313869 (E_RNA) where: Base-Base interactions energy: -153.218 where: short stacking energy: -69.585 Base-Backbone interact. energy: -0.722 local terms energy: -82.373408 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -241.400098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.400098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.400098 (E_RNA) where: Base-Base interactions energy: -168.451 where: short stacking energy: -66.626 Base-Backbone interact. energy: -0.006 local terms energy: -72.943261 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -20.434 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: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -217.779547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.779547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.779547 (E_RNA) where: Base-Base interactions energy: -137.064 where: short stacking energy: -72.283 Base-Backbone interact. energy: -0.672 local terms energy: -80.043577 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -13.964 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: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -210.960710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.960710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.960710 (E_RNA) where: Base-Base interactions energy: -144.928 where: short stacking energy: -56.974 Base-Backbone interact. energy: -1.293 local terms energy: -64.740145 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -17.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -203.924285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.924285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.924285 (E_RNA) where: Base-Base interactions energy: -127.019 where: short stacking energy: -68.046 Base-Backbone interact. energy: -0.012 local terms energy: -76.893178 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -12.031 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -20.325 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: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -103.626901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.626901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.626901 (E_RNA) where: Base-Base interactions energy: -45.756 where: short stacking energy: -45.756 Base-Backbone interact. energy: -0.110 local terms energy: -57.760349 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -10.938 flat angles C4'-P-C4' energy: -10.066 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -9.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -87.080818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.080818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.080818 (E_RNA) where: Base-Base interactions energy: -30.683 where: short stacking energy: -30.683 Base-Backbone interact. energy: -0.645 local terms energy: -55.752405 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -11.208 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -1.938 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: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -93.685846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.685846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.685846 (E_RNA) where: Base-Base interactions energy: -41.208 where: short stacking energy: -24.556 Base-Backbone interact. energy: -0.133 local terms energy: -52.345238 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -11.835 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: 0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -77.386030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.386030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.386030 (E_RNA) where: Base-Base interactions energy: -27.217 where: short stacking energy: -27.217 Base-Backbone interact. energy: -0.035 local terms energy: -50.134594 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -2.328 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: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -244.644579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.644579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.644579 (E_RNA) where: Base-Base interactions energy: -164.741 where: short stacking energy: -73.157 Base-Backbone interact. energy: -0.217 local terms energy: -79.686228 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -229.385893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.385893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.385893 (E_RNA) where: Base-Base interactions energy: -146.507 where: short stacking energy: -75.609 Base-Backbone interact. energy: 0.101 local terms energy: -82.979993 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -22.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -232.631721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.631721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.631721 (E_RNA) where: Base-Base interactions energy: -148.508 where: short stacking energy: -75.173 Base-Backbone interact. energy: -0.002 local terms energy: -84.121013 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -22.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -211.126906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.126906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.126906 (E_RNA) where: Base-Base interactions energy: -139.825 where: short stacking energy: -58.990 Base-Backbone interact. energy: -0.215 local terms energy: -71.087352 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -11.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -225.264425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.264425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.264425 (E_RNA) where: Base-Base interactions energy: -142.981 where: short stacking energy: -66.038 Base-Backbone interact. energy: -0.007 local terms energy: -82.276635 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -21.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -192.090620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.090620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.090620 (E_RNA) where: Base-Base interactions energy: -122.927 where: short stacking energy: -53.234 Base-Backbone interact. energy: -0.168 local terms energy: -68.995184 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -15.570 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: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -100.249654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.249654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.249654 (E_RNA) where: Base-Base interactions energy: -36.156 where: short stacking energy: -31.757 Base-Backbone interact. energy: 1.025 local terms energy: -65.118277 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -10.610 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -5.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -101.817673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.817673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.817673 (E_RNA) where: Base-Base interactions energy: -54.968 where: short stacking energy: -38.361 Base-Backbone interact. energy: -0.378 local terms energy: -46.471474 where: bonds (distance) C4'-P energy: -11.480 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -3.038 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: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -84.988251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.988251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.988251 (E_RNA) where: Base-Base interactions energy: -26.081 where: short stacking energy: -25.281 Base-Backbone interact. energy: -0.216 local terms energy: -58.690571 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -81.141393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.141393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.141393 (E_RNA) where: Base-Base interactions energy: -31.830 where: short stacking energy: -25.686 Base-Backbone interact. energy: -1.378 local terms energy: -47.933345 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -4.732 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: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -234.387561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.387561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.387561 (E_RNA) where: Base-Base interactions energy: -151.540 where: short stacking energy: -72.991 Base-Backbone interact. energy: -0.098 local terms energy: -82.749669 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -223.279689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.279689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.279689 (E_RNA) where: Base-Base interactions energy: -147.802 where: short stacking energy: -67.891 Base-Backbone interact. energy: -0.360 local terms energy: -75.117650 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -7.723 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: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -206.295085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.295085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.295085 (E_RNA) where: Base-Base interactions energy: -132.688 where: short stacking energy: -56.577 Base-Backbone interact. energy: -0.063 local terms energy: -73.544319 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -16.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -218.587044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.587044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.587044 (E_RNA) where: Base-Base interactions energy: -140.990 where: short stacking energy: -65.764 Base-Backbone interact. energy: -0.449 local terms energy: -77.148791 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -222.294927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.294927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.294927 (E_RNA) where: Base-Base interactions energy: -153.118 where: short stacking energy: -60.688 Base-Backbone interact. energy: -0.149 local terms energy: -69.027997 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -11.147 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -204.395777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.395777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.395777 (E_RNA) where: Base-Base interactions energy: -133.372 where: short stacking energy: -62.650 Base-Backbone interact. energy: -0.002 local terms energy: -71.022004 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -18.274 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: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -108.808844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.808844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.808844 (E_RNA) where: Base-Base interactions energy: -45.138 where: short stacking energy: -38.688 Base-Backbone interact. energy: -0.081 local terms energy: -63.589693 where: bonds (distance) C4'-P energy: -9.044 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -10.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -119.637847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.637847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.637847 (E_RNA) where: Base-Base interactions energy: -73.628 where: short stacking energy: -28.399 Base-Backbone interact. energy: -0.709 local terms energy: -45.300620 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: 2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -91.051165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.051165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.051165 (E_RNA) where: Base-Base interactions energy: -30.719 where: short stacking energy: -30.650 Base-Backbone interact. energy: -0.143 local terms energy: -60.188794 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -80.726417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.726417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.726417 (E_RNA) where: Base-Base interactions energy: -33.418 where: short stacking energy: -23.682 Base-Backbone interact. energy: -0.977 local terms energy: -46.331384 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -11.646 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -237.660635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.660635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.660635 (E_RNA) where: Base-Base interactions energy: -153.822 where: short stacking energy: -70.729 Base-Backbone interact. energy: -0.537 local terms energy: -83.301330 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -241.121734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.121734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.121734 (E_RNA) where: Base-Base interactions energy: -158.581 where: short stacking energy: -64.125 Base-Backbone interact. energy: -0.023 local terms energy: -82.517963 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -22.187 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: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -214.876938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.876938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.876938 (E_RNA) where: Base-Base interactions energy: -145.760 where: short stacking energy: -57.857 Base-Backbone interact. energy: -1.089 local terms energy: -68.027984 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -11.739 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -9.560 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: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -222.509332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.509332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.509332 (E_RNA) where: Base-Base interactions energy: -153.058 where: short stacking energy: -70.261 Base-Backbone interact. energy: 0.101 local terms energy: -69.552153 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -12.723 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: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -195.840797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.840797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.840797 (E_RNA) where: Base-Base interactions energy: -117.826 where: short stacking energy: -60.322 Base-Backbone interact. energy: -0.053 local terms energy: -77.961672 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -20.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -219.007316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.007316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.007316 (E_RNA) where: Base-Base interactions energy: -148.449 where: short stacking energy: -67.188 Base-Backbone interact. energy: -0.354 local terms energy: -70.204302 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -91.900387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.900387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.900387 (E_RNA) where: Base-Base interactions energy: -39.684 where: short stacking energy: -39.564 Base-Backbone interact. energy: -0.429 local terms energy: -51.787348 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -11.411 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -2.591 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: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -88.102747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.102747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.102747 (E_RNA) where: Base-Base interactions energy: -40.868 where: short stacking energy: -34.362 Base-Backbone interact. energy: -0.252 local terms energy: -46.983113 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -10.895 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: 1.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -121.367834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.367834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.367834 (E_RNA) where: Base-Base interactions energy: -72.267 where: short stacking energy: -35.409 Base-Backbone interact. energy: -0.868 local terms energy: -48.233414 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: 1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -84.414868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.414868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.414868 (E_RNA) where: Base-Base interactions energy: -31.858 where: short stacking energy: -27.054 Base-Backbone interact. energy: -0.099 local terms energy: -52.457295 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -4.420 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: 316 Temperature: 0.900000 Total energy: -248.509292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.509292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.509292 (E_RNA) where: Base-Base interactions energy: -162.248 where: short stacking energy: -69.534 Base-Backbone interact. energy: -0.349 local terms energy: -85.912245 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -229.242109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.242109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.242109 (E_RNA) where: Base-Base interactions energy: -144.155 where: short stacking energy: -66.724 Base-Backbone interact. energy: 0.476 local terms energy: -85.563085 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -232.227133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.227133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.227133 (E_RNA) where: Base-Base interactions energy: -158.573 where: short stacking energy: -64.026 Base-Backbone interact. energy: -0.339 local terms energy: -73.314215 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -22.276 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: 316 Temperature: 1.050000 Total energy: -212.721639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.721639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.721639 (E_RNA) where: Base-Base interactions energy: -136.634 where: short stacking energy: -59.261 Base-Backbone interact. energy: -0.577 local terms energy: -75.511344 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -217.027863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.027863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.027863 (E_RNA) where: Base-Base interactions energy: -148.180 where: short stacking energy: -62.584 Base-Backbone interact. energy: -0.469 local terms energy: -68.378779 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -11.928 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -195.796786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.796786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.796786 (E_RNA) where: Base-Base interactions energy: -131.157 where: short stacking energy: -62.808 Base-Backbone interact. energy: -0.009 local terms energy: -64.630829 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -14.973 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: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -92.686498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.686498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.686498 (E_RNA) where: Base-Base interactions energy: -31.920 where: short stacking energy: -29.148 Base-Backbone interact. energy: 0.366 local terms energy: -61.132213 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -6.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -98.844079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.844079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.844079 (E_RNA) where: Base-Base interactions energy: -43.890 where: short stacking energy: -38.044 Base-Backbone interact. energy: -0.218 local terms energy: -54.735712 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -10.113 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -135.893323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.893323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.893323 (E_RNA) where: Base-Base interactions energy: -81.414 where: short stacking energy: -44.764 Base-Backbone interact. energy: -0.515 local terms energy: -53.963850 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -5.557 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: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -82.400921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.400921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.400921 (E_RNA) where: Base-Base interactions energy: -35.200 where: short stacking energy: -35.200 Base-Backbone interact. energy: -0.211 local terms energy: -46.990286 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -6.323 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -3.126 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: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -243.412657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.412657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.412657 (E_RNA) where: Base-Base interactions energy: -161.956 where: short stacking energy: -66.975 Base-Backbone interact. energy: -0.609 local terms energy: -80.846839 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -12.003 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: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -236.244829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.244829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.244829 (E_RNA) where: Base-Base interactions energy: -151.341 where: short stacking energy: -66.041 Base-Backbone interact. energy: -0.058 local terms energy: -84.845375 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -20.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -226.434567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.434567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.434567 (E_RNA) where: Base-Base interactions energy: -145.937 where: short stacking energy: -58.150 Base-Backbone interact. energy: -0.053 local terms energy: -80.444152 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -19.719 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: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -229.904829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.904829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.904829 (E_RNA) where: Base-Base interactions energy: -156.647 where: short stacking energy: -65.586 Base-Backbone interact. energy: 0.467 local terms energy: -73.724909 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -218.592383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.592383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.592383 (E_RNA) where: Base-Base interactions energy: -144.606 where: short stacking energy: -60.380 Base-Backbone interact. energy: -0.112 local terms energy: -73.874587 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -200.918710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.918710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.918710 (E_RNA) where: Base-Base interactions energy: -137.494 where: short stacking energy: -64.294 Base-Backbone interact. energy: 0.002 local terms energy: -63.426819 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -12.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -95.732861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.732861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.732861 (E_RNA) where: Base-Base interactions energy: -37.763 where: short stacking energy: -37.763 Base-Backbone interact. energy: -0.089 local terms energy: -57.880661 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -7.000 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: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -174.329356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.329356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.329356 (E_RNA) where: Base-Base interactions energy: -113.083 where: short stacking energy: -50.336 Base-Backbone interact. energy: -0.185 local terms energy: -61.061227 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -8.919 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -13.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -93.493456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.493456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.493456 (E_RNA) where: Base-Base interactions energy: -33.860 where: short stacking energy: -33.860 Base-Backbone interact. energy: -0.006 local terms energy: -59.627459 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -12.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -81.181007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.181007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.181007 (E_RNA) where: Base-Base interactions energy: -28.503 where: short stacking energy: -23.103 Base-Backbone interact. energy: 0.314 local terms energy: -52.992143 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: 0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -246.488206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.488206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.488206 (E_RNA) where: Base-Base interactions energy: -168.593 where: short stacking energy: -73.517 Base-Backbone interact. energy: 1.018 local terms energy: -78.912913 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -8.048 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: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -240.677921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.677921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.677921 (E_RNA) where: Base-Base interactions energy: -154.439 where: short stacking energy: -75.319 Base-Backbone interact. energy: -0.326 local terms energy: -85.913626 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -218.843724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.843724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.843724 (E_RNA) where: Base-Base interactions energy: -144.233 where: short stacking energy: -64.986 Base-Backbone interact. energy: -0.084 local terms energy: -74.526719 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -17.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -219.200889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.200889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.200889 (E_RNA) where: Base-Base interactions energy: -144.652 where: short stacking energy: -60.051 Base-Backbone interact. energy: -0.148 local terms energy: -74.401451 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -216.016191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.016191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.016191 (E_RNA) where: Base-Base interactions energy: -140.726 where: short stacking energy: -61.947 Base-Backbone interact. energy: -0.723 local terms energy: -74.566645 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -17.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -182.452157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.452157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.452157 (E_RNA) where: Base-Base interactions energy: -117.069 where: short stacking energy: -52.740 Base-Backbone interact. energy: 3.091 local terms energy: -68.473369 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -11.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -189.849247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.849247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.849247 (E_RNA) where: Base-Base interactions energy: -118.480 where: short stacking energy: -62.353 Base-Backbone interact. energy: -0.227 local terms energy: -71.142383 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -16.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -85.150753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.150753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.150753 (E_RNA) where: Base-Base interactions energy: -37.162 where: short stacking energy: -34.556 Base-Backbone interact. energy: -0.254 local terms energy: -47.734411 where: bonds (distance) C4'-P energy: -9.916 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -87.291665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.291665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.291665 (E_RNA) where: Base-Base interactions energy: -34.308 where: short stacking energy: -29.582 Base-Backbone interact. energy: 0.449 local terms energy: -53.432858 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: -5.476 tors. eta vs tors. theta energy: -8.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -78.001130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.001130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.001130 (E_RNA) where: Base-Base interactions energy: -28.809 where: short stacking energy: -25.554 Base-Backbone interact. energy: -0.073 local terms energy: -49.119509 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: 0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -242.805016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.805016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.805016 (E_RNA) where: Base-Base interactions energy: -163.415 where: short stacking energy: -69.296 Base-Backbone interact. energy: -2.256 local terms energy: -77.133119 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -237.186071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.186071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.186071 (E_RNA) where: Base-Base interactions energy: -160.687 where: short stacking energy: -63.882 Base-Backbone interact. energy: -1.586 local terms energy: -74.912568 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -17.924 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: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -227.384070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.384070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.384070 (E_RNA) where: Base-Base interactions energy: -147.956 where: short stacking energy: -68.447 Base-Backbone interact. energy: -0.023 local terms energy: -79.404238 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -17.990 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: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -228.257375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.257375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.257375 (E_RNA) where: Base-Base interactions energy: -151.758 where: short stacking energy: -72.344 Base-Backbone interact. energy: -0.010 local terms energy: -76.489155 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -215.794539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.794539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.794539 (E_RNA) where: Base-Base interactions energy: -141.958 where: short stacking energy: -66.502 Base-Backbone interact. energy: -0.003 local terms energy: -73.833462 where: bonds (distance) C4'-P energy: -9.722 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -163.430000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.430000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.430000 (E_RNA) where: Base-Base interactions energy: -103.931 where: short stacking energy: -45.266 Base-Backbone interact. energy: -0.005 local terms energy: -59.494270 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -11.379 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -12.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -175.413275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.413275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.413275 (E_RNA) where: Base-Base interactions energy: -112.628 where: short stacking energy: -57.055 Base-Backbone interact. energy: 0.096 local terms energy: -62.880913 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -86.400953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.400953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.400953 (E_RNA) where: Base-Base interactions energy: -34.677 where: short stacking energy: -31.153 Base-Backbone interact. energy: -0.315 local terms energy: -51.408331 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -9.842 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -7.963 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: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -80.400594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.400594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.400594 (E_RNA) where: Base-Base interactions energy: -34.995 where: short stacking energy: -34.995 Base-Backbone interact. energy: -0.038 local terms energy: -45.367434 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -11.535 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -2.028 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: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -91.445405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.445405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.445405 (E_RNA) where: Base-Base interactions energy: -36.871 where: short stacking energy: -36.653 Base-Backbone interact. energy: -0.029 local terms energy: -54.544980 where: bonds (distance) C4'-P energy: -9.900 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -4.745 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: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -245.627594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.627594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.627594 (E_RNA) where: Base-Base interactions energy: -158.973 where: short stacking energy: -74.683 Base-Backbone interact. energy: -0.489 local terms energy: -86.165436 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -245.241651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.241651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.241651 (E_RNA) where: Base-Base interactions energy: -163.383 where: short stacking energy: -78.684 Base-Backbone interact. energy: 0.969 local terms energy: -82.827787 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -230.508712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.508712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.508712 (E_RNA) where: Base-Base interactions energy: -146.172 where: short stacking energy: -65.387 Base-Backbone interact. energy: -0.001 local terms energy: -84.336059 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -14.125 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: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -217.854746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.854746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.854746 (E_RNA) where: Base-Base interactions energy: -143.478 where: short stacking energy: -60.456 Base-Backbone interact. energy: -0.351 local terms energy: -74.026479 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -164.412699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.412699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.412699 (E_RNA) where: Base-Base interactions energy: -110.632 where: short stacking energy: -50.467 Base-Backbone interact. energy: -0.279 local terms energy: -53.501691 where: bonds (distance) C4'-P energy: -7.299 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -162.668389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.668389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.668389 (E_RNA) where: Base-Base interactions energy: -103.422 where: short stacking energy: -50.178 Base-Backbone interact. energy: -1.259 local terms energy: -57.987529 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -6.943 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -11.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -185.763712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.763712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.763712 (E_RNA) where: Base-Base interactions energy: -122.265 where: short stacking energy: -55.888 Base-Backbone interact. energy: -0.159 local terms energy: -63.339438 where: bonds (distance) C4'-P energy: -8.802 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -15.400 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: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -90.556871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.556871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.556871 (E_RNA) where: Base-Base interactions energy: -33.158 where: short stacking energy: -32.686 Base-Backbone interact. energy: -0.144 local terms energy: -57.255016 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -11.338 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -4.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -85.027732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.027732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.027732 (E_RNA) where: Base-Base interactions energy: -33.786 where: short stacking energy: -33.786 Base-Backbone interact. energy: -0.288 local terms energy: -50.953754 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -11.159 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -0.382 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: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -87.658054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.658054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.658054 (E_RNA) where: Base-Base interactions energy: -37.348 where: short stacking energy: -32.694 Base-Backbone interact. energy: -0.093 local terms energy: -50.216398 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -10.595 flat angles P-C4'-P energy: -4.554 tors. eta vs tors. theta energy: -4.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -243.278135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.278135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.278135 (E_RNA) where: Base-Base interactions energy: -163.402 where: short stacking energy: -70.235 Base-Backbone interact. energy: -0.972 local terms energy: -78.903778 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -9.840 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: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -238.605333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.605333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.605333 (E_RNA) where: Base-Base interactions energy: -158.978 where: short stacking energy: -74.003 Base-Backbone interact. energy: -0.691 local terms energy: -78.935887 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -10.826 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: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -245.566978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.566978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.566978 (E_RNA) where: Base-Base interactions energy: -162.020 where: short stacking energy: -71.379 Base-Backbone interact. energy: -0.014 local terms energy: -83.533515 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -220.882335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.882335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.882335 (E_RNA) where: Base-Base interactions energy: -147.527 where: short stacking energy: -69.111 Base-Backbone interact. energy: -0.226 local terms energy: -73.129360 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -10.573 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -11.800 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: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -177.724268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.724268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.724268 (E_RNA) where: Base-Base interactions energy: -115.593 where: short stacking energy: -47.299 Base-Backbone interact. energy: -1.609 local terms energy: -60.522296 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -10.029 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -13.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -194.863645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.863645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.863645 (E_RNA) where: Base-Base interactions energy: -126.725 where: short stacking energy: -61.400 Base-Backbone interact. energy: -0.163 local terms energy: -67.975671 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -15.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -186.236905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.236905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.236905 (E_RNA) where: Base-Base interactions energy: -126.101 where: short stacking energy: -66.294 Base-Backbone interact. energy: 0.027 local terms energy: -60.162654 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -94.903663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.903663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.903663 (E_RNA) where: Base-Base interactions energy: -39.224 where: short stacking energy: -39.224 Base-Backbone interact. energy: -0.123 local terms energy: -55.555782 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -3.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -92.813352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.813352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.813352 (E_RNA) where: Base-Base interactions energy: -41.107 where: short stacking energy: -41.107 Base-Backbone interact. energy: -0.101 local terms energy: -51.605920 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -5.780 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: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -86.150302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.150302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.150302 (E_RNA) where: Base-Base interactions energy: -36.958 where: short stacking energy: -29.987 Base-Backbone interact. energy: -0.016 local terms energy: -49.176373 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -7.837 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: 0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -243.488271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.488271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.488271 (E_RNA) where: Base-Base interactions energy: -158.679 where: short stacking energy: -72.123 Base-Backbone interact. energy: -0.024 local terms energy: -84.785210 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -12.502 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: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -238.216246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.216246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.216246 (E_RNA) where: Base-Base interactions energy: -166.734 where: short stacking energy: -70.855 Base-Backbone interact. energy: 0.082 local terms energy: -71.564145 where: bonds (distance) C4'-P energy: -10.325 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -20.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -233.142469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.142469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.142469 (E_RNA) where: Base-Base interactions energy: -160.990 where: short stacking energy: -72.216 Base-Backbone interact. energy: -0.544 local terms energy: -71.609108 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -226.354157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.354157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.354157 (E_RNA) where: Base-Base interactions energy: -141.840 where: short stacking energy: -66.121 Base-Backbone interact. energy: -0.009 local terms energy: -84.505140 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -11.746 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: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -224.345365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.345365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.345365 (E_RNA) where: Base-Base interactions energy: -143.204 where: short stacking energy: -63.824 Base-Backbone interact. energy: 0.089 local terms energy: -81.231064 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -203.378344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.378344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.378344 (E_RNA) where: Base-Base interactions energy: -131.691 where: short stacking energy: -64.169 Base-Backbone interact. energy: -0.852 local terms energy: -70.835669 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -159.745089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.745089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.745089 (E_RNA) where: Base-Base interactions energy: -97.906 where: short stacking energy: -48.014 Base-Backbone interact. energy: -0.083 local terms energy: -61.755757 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: -12.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -85.948530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.948530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.948530 (E_RNA) where: Base-Base interactions energy: -33.715 where: short stacking energy: -33.715 Base-Backbone interact. energy: -0.046 local terms energy: -52.187662 where: bonds (distance) C4'-P energy: -10.126 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -8.465 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -2.559 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: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -85.200560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.200560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.200560 (E_RNA) where: Base-Base interactions energy: -27.823 where: short stacking energy: -23.717 Base-Backbone interact. energy: -0.170 local terms energy: -57.208181 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -78.444482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.444482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.444482 (E_RNA) where: Base-Base interactions energy: -35.540 where: short stacking energy: -30.747 Base-Backbone interact. energy: -0.140 local terms energy: -42.764001 where: bonds (distance) C4'-P energy: -10.092 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -1.979 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -245.982604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.982604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.982604 (E_RNA) where: Base-Base interactions energy: -159.340 where: short stacking energy: -75.168 Base-Backbone interact. energy: -0.265 local terms energy: -86.377701 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -246.234372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.234372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.234372 (E_RNA) where: Base-Base interactions energy: -163.710 where: short stacking energy: -70.140 Base-Backbone interact. energy: -0.183 local terms energy: -82.341339 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -8.500 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: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -237.966183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.966183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.966183 (E_RNA) where: Base-Base interactions energy: -158.470 where: short stacking energy: -60.263 Base-Backbone interact. energy: -0.431 local terms energy: -79.065675 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -11.344 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: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -221.605567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.605567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.605567 (E_RNA) where: Base-Base interactions energy: -141.542 where: short stacking energy: -65.905 Base-Backbone interact. energy: -0.092 local terms energy: -79.972004 where: bonds (distance) C4'-P energy: -10.831 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -219.753930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.753930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.753930 (E_RNA) where: Base-Base interactions energy: -140.122 where: short stacking energy: -62.985 Base-Backbone interact. energy: -0.805 local terms energy: -78.826846 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -199.047089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.047089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.047089 (E_RNA) where: Base-Base interactions energy: -123.960 where: short stacking energy: -67.588 Base-Backbone interact. energy: -0.876 local terms energy: -74.211068 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -17.558 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: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -162.692257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.692257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.692257 (E_RNA) where: Base-Base interactions energy: -97.345 where: short stacking energy: -53.017 Base-Backbone interact. energy: -0.734 local terms energy: -64.613318 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -8.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -93.581936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.581936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.581936 (E_RNA) where: Base-Base interactions energy: -30.484 where: short stacking energy: -27.730 Base-Backbone interact. energy: -0.175 local terms energy: -62.922236 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -84.338367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.338367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.338367 (E_RNA) where: Base-Base interactions energy: -33.773 where: short stacking energy: -33.229 Base-Backbone interact. energy: -0.123 local terms energy: -50.441812 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -8.560 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: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -92.060728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.060728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.060728 (E_RNA) where: Base-Base interactions energy: -44.606 where: short stacking energy: -41.617 Base-Backbone interact. energy: -0.005 local terms energy: -47.449488 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -2.228 tors. eta vs tors. theta energy: -5.875 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: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -248.724029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.724029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.724029 (E_RNA) where: Base-Base interactions energy: -159.187 where: short stacking energy: -74.560 Base-Backbone interact. energy: 0.515 local terms energy: -90.052307 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -240.282232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.282232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.282232 (E_RNA) where: Base-Base interactions energy: -161.928 where: short stacking energy: -70.716 Base-Backbone interact. energy: -0.058 local terms energy: -78.296128 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -234.122092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.122092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.122092 (E_RNA) where: Base-Base interactions energy: -154.112 where: short stacking energy: -69.075 Base-Backbone interact. energy: -0.014 local terms energy: -79.995938 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -9.952 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: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -214.715353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.715353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.715353 (E_RNA) where: Base-Base interactions energy: -136.548 where: short stacking energy: -55.745 Base-Backbone interact. energy: -0.049 local terms energy: -78.119025 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -213.975442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.975442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.975442 (E_RNA) where: Base-Base interactions energy: -142.159 where: short stacking energy: -69.914 Base-Backbone interact. energy: -0.143 local terms energy: -71.672902 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -10.742 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -190.834321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.834321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.834321 (E_RNA) where: Base-Base interactions energy: -122.519 where: short stacking energy: -65.012 Base-Backbone interact. energy: 0.451 local terms energy: -68.766033 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -15.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -99.563511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.563511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.563511 (E_RNA) where: Base-Base interactions energy: -39.065 where: short stacking energy: -38.270 Base-Backbone interact. energy: -1.897 local terms energy: -58.601146 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -159.859772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.859772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.859772 (E_RNA) where: Base-Base interactions energy: -99.240 where: short stacking energy: -49.442 Base-Backbone interact. energy: -0.195 local terms energy: -60.424712 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -11.652 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -13.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -87.103863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.103863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.103863 (E_RNA) where: Base-Base interactions energy: -40.264 where: short stacking energy: -27.346 Base-Backbone interact. energy: 0.064 local terms energy: -46.903065 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -80.790346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.790346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.790346 (E_RNA) where: Base-Base interactions energy: -22.542 where: short stacking energy: -22.542 Base-Backbone interact. energy: -0.272 local terms energy: -57.976719 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: 0.055 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: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -240.301634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.301634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.301634 (E_RNA) where: Base-Base interactions energy: -155.373 where: short stacking energy: -68.893 Base-Backbone interact. energy: -1.084 local terms energy: -83.844709 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -245.234267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.234267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.234267 (E_RNA) where: Base-Base interactions energy: -166.741 where: short stacking energy: -69.468 Base-Backbone interact. energy: -0.001 local terms energy: -78.492788 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -9.938 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: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -238.786547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.786547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.786547 (E_RNA) where: Base-Base interactions energy: -165.912 where: short stacking energy: -74.083 Base-Backbone interact. energy: -0.101 local terms energy: -72.773643 where: bonds (distance) C4'-P energy: -9.159 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -218.721706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.721706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.721706 (E_RNA) where: Base-Base interactions energy: -141.227 where: short stacking energy: -65.710 Base-Backbone interact. energy: -0.085 local terms energy: -77.409893 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -16.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -194.905210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.905210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.905210 (E_RNA) where: Base-Base interactions energy: -122.654 where: short stacking energy: -66.332 Base-Backbone interact. energy: -0.096 local terms energy: -72.155248 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -7.577 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: 6, replica: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -218.485460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.485460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.485460 (E_RNA) where: Base-Base interactions energy: -148.954 where: short stacking energy: -60.119 Base-Backbone interact. energy: -0.516 local terms energy: -69.015169 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -17.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -100.234805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.234805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.234805 (E_RNA) where: Base-Base interactions energy: -45.427 where: short stacking energy: -45.427 Base-Backbone interact. energy: -0.312 local terms energy: -54.496422 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -9.925 flat angles P-C4'-P energy: -4.372 tors. eta vs tors. theta energy: -10.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -161.578062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.578062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.578062 (E_RNA) where: Base-Base interactions energy: -95.094 where: short stacking energy: -50.837 Base-Backbone interact. energy: -0.034 local terms energy: -66.449313 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -4.813 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -88.569945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.569945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.569945 (E_RNA) where: Base-Base interactions energy: -31.120 where: short stacking energy: -29.705 Base-Backbone interact. energy: -0.835 local terms energy: -56.614871 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -5.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -84.109698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.109698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.109698 (E_RNA) where: Base-Base interactions energy: -36.948 where: short stacking energy: -27.467 Base-Backbone interact. energy: -0.627 local terms energy: -46.534514 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -7.317 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -244.563033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.563033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.563033 (E_RNA) where: Base-Base interactions energy: -160.515 where: short stacking energy: -64.402 Base-Backbone interact. energy: -0.235 local terms energy: -83.813240 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -238.462178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.462178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.462178 (E_RNA) where: Base-Base interactions energy: -160.166 where: short stacking energy: -69.064 Base-Backbone interact. energy: -0.128 local terms energy: -78.167965 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -219.202796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.202796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.202796 (E_RNA) where: Base-Base interactions energy: -144.941 where: short stacking energy: -67.671 Base-Backbone interact. energy: -0.789 local terms energy: -73.473518 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -213.900069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.900069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.900069 (E_RNA) where: Base-Base interactions energy: -139.985 where: short stacking energy: -71.626 Base-Backbone interact. energy: -1.501 local terms energy: -72.414317 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -6.521 tors. eta vs tors. theta energy: -19.783 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: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -206.431467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.431467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.431467 (E_RNA) where: Base-Base interactions energy: -137.906 where: short stacking energy: -59.125 Base-Backbone interact. energy: -0.629 local terms energy: -67.896749 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -10.862 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: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -207.826252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.826252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.826252 (E_RNA) where: Base-Base interactions energy: -129.319 where: short stacking energy: -61.996 Base-Backbone interact. energy: -1.396 local terms energy: -77.111182 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -17.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -156.055223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.055223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.055223 (E_RNA) where: Base-Base interactions energy: -95.693 where: short stacking energy: -45.919 Base-Backbone interact. energy: -0.100 local terms energy: -60.263070 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -11.178 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -8.660 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: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -98.053369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.053369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.053369 (E_RNA) where: Base-Base interactions energy: -44.054 where: short stacking energy: -26.251 Base-Backbone interact. energy: -0.195 local terms energy: -53.803719 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -5.066 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: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -76.218957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.218957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.218957 (E_RNA) where: Base-Base interactions energy: -20.703 where: short stacking energy: -20.703 Base-Backbone interact. energy: -0.720 local terms energy: -54.796055 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -1.598 tors. eta vs tors. theta energy: -5.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -81.828591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.828591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.828591 (E_RNA) where: Base-Base interactions energy: -24.524 where: short stacking energy: -22.607 Base-Backbone interact. energy: -0.242 local terms energy: -57.062719 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -9.810 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -3.427 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: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -243.271435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.271435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.271435 (E_RNA) where: Base-Base interactions energy: -156.426 where: short stacking energy: -74.899 Base-Backbone interact. energy: -2.486 local terms energy: -84.359054 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -11.026 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: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -233.409222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.409222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.409222 (E_RNA) where: Base-Base interactions energy: -145.753 where: short stacking energy: -71.288 Base-Backbone interact. energy: -0.010 local terms energy: -87.646213 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -226.510886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.510886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.510886 (E_RNA) where: Base-Base interactions energy: -146.546 where: short stacking energy: -66.782 Base-Backbone interact. energy: -0.157 local terms energy: -79.807839 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -13.473 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: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -198.643806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.643806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.643806 (E_RNA) where: Base-Base interactions energy: -115.433 where: short stacking energy: -59.259 Base-Backbone interact. energy: -0.193 local terms energy: -83.017650 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -212.498147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.498147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.498147 (E_RNA) where: Base-Base interactions energy: -138.588 where: short stacking energy: -65.917 Base-Backbone interact. energy: -0.595 local terms energy: -73.315464 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -201.017694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.017694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.017694 (E_RNA) where: Base-Base interactions energy: -129.059 where: short stacking energy: -55.642 Base-Backbone interact. energy: -0.173 local terms energy: -71.785252 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -10.971 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -11.707 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: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -161.221044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.221044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.221044 (E_RNA) where: Base-Base interactions energy: -91.527 where: short stacking energy: -53.628 Base-Backbone interact. energy: -0.092 local terms energy: -69.602334 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -12.432 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: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -92.039734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.039734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.039734 (E_RNA) where: Base-Base interactions energy: -41.395 where: short stacking energy: -34.246 Base-Backbone interact. energy: -0.338 local terms energy: -50.306377 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -96.844901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.844901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.844901 (E_RNA) where: Base-Base interactions energy: -44.126 where: short stacking energy: -32.424 Base-Backbone interact. energy: -0.177 local terms energy: -52.542039 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -9.587 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -3.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -97.998428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.998428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.998428 (E_RNA) where: Base-Base interactions energy: -44.080 where: short stacking energy: -41.717 Base-Backbone interact. energy: -0.083 local terms energy: -53.835043 where: bonds (distance) C4'-P energy: -10.848 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -2.322 tors. eta vs tors. theta energy: -6.741 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: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -233.059748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.059748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.059748 (E_RNA) where: Base-Base interactions energy: -159.369 where: short stacking energy: -71.323 Base-Backbone interact. energy: -0.003 local terms energy: -73.687538 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -248.724721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.724721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.724721 (E_RNA) where: Base-Base interactions energy: -164.643 where: short stacking energy: -75.248 Base-Backbone interact. energy: -2.843 local terms energy: -81.238839 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -9.756 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: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -220.164430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.164430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.164430 (E_RNA) where: Base-Base interactions energy: -142.064 where: short stacking energy: -69.380 Base-Backbone interact. energy: -0.149 local terms energy: -77.952248 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -19.252 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: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -211.229476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.229476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.229476 (E_RNA) where: Base-Base interactions energy: -132.762 where: short stacking energy: -63.339 Base-Backbone interact. energy: -0.691 local terms energy: -77.776483 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -19.921 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: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -233.773823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.773823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.773823 (E_RNA) where: Base-Base interactions energy: -159.244 where: short stacking energy: -69.565 Base-Backbone interact. energy: -0.095 local terms energy: -74.434755 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -10.912 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: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -199.496727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.496727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.496727 (E_RNA) where: Base-Base interactions energy: -137.025 where: short stacking energy: -52.212 Base-Backbone interact. energy: -1.226 local terms energy: -61.246151 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -14.262 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: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -167.303712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.303712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.303712 (E_RNA) where: Base-Base interactions energy: -106.871 where: short stacking energy: -42.822 Base-Backbone interact. energy: -0.883 local terms energy: -59.550104 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -13.182 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: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -84.774963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.774963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.774963 (E_RNA) where: Base-Base interactions energy: -27.603 where: short stacking energy: -25.382 Base-Backbone interact. energy: -0.689 local terms energy: -56.483067 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -3.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -97.101468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.101468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.101468 (E_RNA) where: Base-Base interactions energy: -38.965 where: short stacking energy: -34.904 Base-Backbone interact. energy: -0.272 local terms energy: -57.863809 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -4.044 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: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -85.384147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.384147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.384147 (E_RNA) where: Base-Base interactions energy: -27.284 where: short stacking energy: -24.484 Base-Backbone interact. energy: -0.260 local terms energy: -57.840448 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -5.995 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: 329 Temperature: 0.900000 Total energy: -232.918512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.918512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.918512 (E_RNA) where: Base-Base interactions energy: -145.366 where: short stacking energy: -67.719 Base-Backbone interact. energy: -0.480 local terms energy: -87.072953 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -241.809050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.809050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.809050 (E_RNA) where: Base-Base interactions energy: -161.100 where: short stacking energy: -77.123 Base-Backbone interact. energy: 0.821 local terms energy: -81.530331 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -13.465 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: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -216.397556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.397556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.397556 (E_RNA) where: Base-Base interactions energy: -145.489 where: short stacking energy: -67.143 Base-Backbone interact. energy: -0.224 local terms energy: -70.684107 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -10.889 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -17.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -202.055584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.055584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.055584 (E_RNA) where: Base-Base interactions energy: -129.855 where: short stacking energy: -68.582 Base-Backbone interact. energy: -0.020 local terms energy: -72.180671 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -18.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -205.959497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.959497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.959497 (E_RNA) where: Base-Base interactions energy: -132.831 where: short stacking energy: -66.157 Base-Backbone interact. energy: -0.934 local terms energy: -72.194757 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -17.208 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: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -185.673269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.673269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.673269 (E_RNA) where: Base-Base interactions energy: -127.411 where: short stacking energy: -59.615 Base-Backbone interact. energy: -0.282 local terms energy: -57.979701 where: bonds (distance) C4'-P energy: -10.470 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -10.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -199.885268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.885268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.885268 (E_RNA) where: Base-Base interactions energy: -126.922 where: short stacking energy: -48.166 Base-Backbone interact. energy: -0.683 local terms energy: -72.280366 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -12.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -88.008531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.008531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.008531 (E_RNA) where: Base-Base interactions energy: -35.777 where: short stacking energy: -35.777 Base-Backbone interact. energy: -0.350 local terms energy: -51.880933 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -3.707 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: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -90.477815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.477815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.477815 (E_RNA) where: Base-Base interactions energy: -34.170 where: short stacking energy: -31.527 Base-Backbone interact. energy: 1.337 local terms energy: -57.644597 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -11.745 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: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -88.219137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.219137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.219137 (E_RNA) where: Base-Base interactions energy: -37.224 where: short stacking energy: -32.423 Base-Backbone interact. energy: 0.122 local terms energy: -51.116785 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -10.549 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -7.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -239.326337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.326337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.326337 (E_RNA) where: Base-Base interactions energy: -154.824 where: short stacking energy: -62.726 Base-Backbone interact. energy: -0.419 local terms energy: -84.083991 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -230.840194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.840194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.840194 (E_RNA) where: Base-Base interactions energy: -150.239 where: short stacking energy: -69.547 Base-Backbone interact. energy: -0.280 local terms energy: -80.321245 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -9.067 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: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -229.052137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.052137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.052137 (E_RNA) where: Base-Base interactions energy: -148.845 where: short stacking energy: -72.036 Base-Backbone interact. energy: -0.001 local terms energy: -80.205817 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -209.692724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.692724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.692724 (E_RNA) where: Base-Base interactions energy: -128.968 where: short stacking energy: -54.755 Base-Backbone interact. energy: -0.147 local terms energy: -80.577714 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -204.738235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.738235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.738235 (E_RNA) where: Base-Base interactions energy: -142.623 where: short stacking energy: -55.362 Base-Backbone interact. energy: -0.654 local terms energy: -61.461322 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -15.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -182.218886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.218886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.218886 (E_RNA) where: Base-Base interactions energy: -113.930 where: short stacking energy: -59.753 Base-Backbone interact. energy: -0.010 local terms energy: -68.279232 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -14.955 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: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -187.556584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.556584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.556584 (E_RNA) where: Base-Base interactions energy: -123.346 where: short stacking energy: -56.341 Base-Backbone interact. energy: -0.135 local terms energy: -64.075933 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -11.775 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -7.742 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: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -94.677851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.677851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.677851 (E_RNA) where: Base-Base interactions energy: -31.851 where: short stacking energy: -28.230 Base-Backbone interact. energy: 0.731 local terms energy: -63.557366 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -93.520779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.520779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.520779 (E_RNA) where: Base-Base interactions energy: -44.742 where: short stacking energy: -44.742 Base-Backbone interact. energy: -0.155 local terms energy: -48.623892 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -9.659 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -5.422 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: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -85.203691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.203691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.203691 (E_RNA) where: Base-Base interactions energy: -45.380 where: short stacking energy: -33.814 Base-Backbone interact. energy: -0.044 local terms energy: -39.780042 where: bonds (distance) C4'-P energy: -7.912 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -8.443 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: 0.217 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: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -235.751270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.751270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.751270 (E_RNA) where: Base-Base interactions energy: -157.556 where: short stacking energy: -67.214 Base-Backbone interact. energy: -0.044 local terms energy: -78.151444 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -8.254 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: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -231.760597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.760597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.760597 (E_RNA) where: Base-Base interactions energy: -152.829 where: short stacking energy: -76.542 Base-Backbone interact. energy: -0.066 local terms energy: -78.865886 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -225.939319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.939319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.939319 (E_RNA) where: Base-Base interactions energy: -153.621 where: short stacking energy: -62.860 Base-Backbone interact. energy: -0.715 local terms energy: -71.603365 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -218.807115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.807115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.807115 (E_RNA) where: Base-Base interactions energy: -138.402 where: short stacking energy: -61.941 Base-Backbone interact. energy: -0.451 local terms energy: -79.954608 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -208.576369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.576369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.576369 (E_RNA) where: Base-Base interactions energy: -140.083 where: short stacking energy: -57.662 Base-Backbone interact. energy: 0.489 local terms energy: -68.982768 where: bonds (distance) C4'-P energy: -8.791 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -14.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -185.914708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.914708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.914708 (E_RNA) where: Base-Base interactions energy: -116.022 where: short stacking energy: -54.451 Base-Backbone interact. energy: -0.585 local terms energy: -69.307289 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -14.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -135.526864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.526864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.526864 (E_RNA) where: Base-Base interactions energy: -82.625 where: short stacking energy: -42.299 Base-Backbone interact. energy: -0.377 local terms energy: -52.524029 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -10.573 flat angles P-C4'-P energy: -7.740 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: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -93.043564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.043564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.043564 (E_RNA) where: Base-Base interactions energy: -42.148 where: short stacking energy: -42.148 Base-Backbone interact. energy: -0.065 local terms energy: -50.831034 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -8.801 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -0.586 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: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -76.743467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.743467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.743467 (E_RNA) where: Base-Base interactions energy: -27.605 where: short stacking energy: -23.242 Base-Backbone interact. energy: -0.151 local terms energy: -48.987491 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -89.029511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.029511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.029511 (E_RNA) where: Base-Base interactions energy: -38.256 where: short stacking energy: -36.990 Base-Backbone interact. energy: -1.131 local terms energy: -49.643159 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -8.910 flat angles P-C4'-P energy: -8.313 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: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -246.858797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.858797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.858797 (E_RNA) where: Base-Base interactions energy: -163.295 where: short stacking energy: -70.539 Base-Backbone interact. energy: -0.396 local terms energy: -83.167474 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -228.854274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.854274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.854274 (E_RNA) where: Base-Base interactions energy: -153.738 where: short stacking energy: -68.753 Base-Backbone interact. energy: -0.020 local terms energy: -75.095903 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -235.278017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.278017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.278017 (E_RNA) where: Base-Base interactions energy: -155.820 where: short stacking energy: -65.172 Base-Backbone interact. energy: -0.002 local terms energy: -79.456027 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -21.681 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: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -210.292344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.292344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.292344 (E_RNA) where: Base-Base interactions energy: -130.864 where: short stacking energy: -63.070 Base-Backbone interact. energy: -0.601 local terms energy: -78.827867 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -206.231737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.231737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.231737 (E_RNA) where: Base-Base interactions energy: -129.359 where: short stacking energy: -62.766 Base-Backbone interact. energy: -1.687 local terms energy: -75.185774 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -10.412 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: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -181.851608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.851608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.851608 (E_RNA) where: Base-Base interactions energy: -111.055 where: short stacking energy: -54.620 Base-Backbone interact. energy: -0.273 local terms energy: -70.523694 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -11.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -155.840993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.840993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.840993 (E_RNA) where: Base-Base interactions energy: -95.508 where: short stacking energy: -48.168 Base-Backbone interact. energy: -0.831 local terms energy: -59.502722 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -10.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -85.801418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.801418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.801418 (E_RNA) where: Base-Base interactions energy: -36.659 where: short stacking energy: -21.864 Base-Backbone interact. energy: -0.133 local terms energy: -49.009459 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -10.405 flat angles P-C4'-P energy: -9.988 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: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -91.856468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.856468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.856468 (E_RNA) where: Base-Base interactions energy: -39.230 where: short stacking energy: -39.230 Base-Backbone interact. energy: -0.054 local terms energy: -52.572797 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -4.524 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: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -78.940507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.940507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.940507 (E_RNA) where: Base-Base interactions energy: -32.320 where: short stacking energy: -29.886 Base-Backbone interact. energy: 5.474 local terms energy: -52.094520 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -1.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -242.057227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.057227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.057227 (E_RNA) where: Base-Base interactions energy: -158.555 where: short stacking energy: -67.041 Base-Backbone interact. energy: -0.000 local terms energy: -83.501393 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -244.315178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.315178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.315178 (E_RNA) where: Base-Base interactions energy: -167.000 where: short stacking energy: -68.604 Base-Backbone interact. energy: -0.503 local terms energy: -76.812378 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -20.831 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: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -228.663909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.663909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.663909 (E_RNA) where: Base-Base interactions energy: -144.508 where: short stacking energy: -63.337 Base-Backbone interact. energy: -1.371 local terms energy: -82.784316 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -212.320705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.320705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.320705 (E_RNA) where: Base-Base interactions energy: -140.723 where: short stacking energy: -63.918 Base-Backbone interact. energy: -0.027 local terms energy: -71.570643 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -191.718092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.718092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.718092 (E_RNA) where: Base-Base interactions energy: -119.113 where: short stacking energy: -57.647 Base-Backbone interact. energy: -0.050 local terms energy: -72.555005 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -15.969 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: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -191.913342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.913342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.913342 (E_RNA) where: Base-Base interactions energy: -121.089 where: short stacking energy: -61.135 Base-Backbone interact. energy: -0.072 local terms energy: -70.751866 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -162.889236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.889236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.889236 (E_RNA) where: Base-Base interactions energy: -96.573 where: short stacking energy: -52.534 Base-Backbone interact. energy: -0.362 local terms energy: -65.954067 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -11.758 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -9.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -94.419800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.419800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.419800 (E_RNA) where: Base-Base interactions energy: -48.144 where: short stacking energy: -43.246 Base-Backbone interact. energy: -0.449 local terms energy: -45.826759 where: bonds (distance) C4'-P energy: -8.086 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -4.308 tors. eta vs tors. theta energy: -6.554 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: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -100.423289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.423289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.423289 (E_RNA) where: Base-Base interactions energy: -37.945 where: short stacking energy: -33.560 Base-Backbone interact. energy: -2.387 local terms energy: -60.091656 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -13.700 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: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -82.194881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.194881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.194881 (E_RNA) where: Base-Base interactions energy: -28.160 where: short stacking energy: -25.470 Base-Backbone interact. energy: -0.863 local terms energy: -53.171809 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -8.307 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -6.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -248.871622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.871622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.871622 (E_RNA) where: Base-Base interactions energy: -165.120 where: short stacking energy: -69.059 Base-Backbone interact. energy: -0.173 local terms energy: -83.578268 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -244.634229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.634229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.634229 (E_RNA) where: Base-Base interactions energy: -173.571 where: short stacking energy: -69.505 Base-Backbone interact. energy: -0.629 local terms energy: -70.434094 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -10.312 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -207.894157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.894157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.894157 (E_RNA) where: Base-Base interactions energy: -135.441 where: short stacking energy: -62.652 Base-Backbone interact. energy: -0.198 local terms energy: -72.255090 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -16.652 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: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -207.361259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.361259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.361259 (E_RNA) where: Base-Base interactions energy: -137.948 where: short stacking energy: -59.753 Base-Backbone interact. energy: -0.020 local terms energy: -69.393043 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -16.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -204.403072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.403072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.403072 (E_RNA) where: Base-Base interactions energy: -128.534 where: short stacking energy: -57.220 Base-Backbone interact. energy: -0.303 local terms energy: -75.566513 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -213.091581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.091581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.091581 (E_RNA) where: Base-Base interactions energy: -139.770 where: short stacking energy: -53.418 Base-Backbone interact. energy: -0.151 local terms energy: -73.170500 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -14.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -159.663526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.663526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.663526 (E_RNA) where: Base-Base interactions energy: -100.936 where: short stacking energy: -50.611 Base-Backbone interact. energy: -0.273 local terms energy: -58.454458 where: bonds (distance) C4'-P energy: -9.762 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -85.302922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.302922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.302922 (E_RNA) where: Base-Base interactions energy: -34.106 where: short stacking energy: -34.390 Base-Backbone interact. energy: 0.072 local terms energy: -51.268891 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -84.131560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.131560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.131560 (E_RNA) where: Base-Base interactions energy: -36.942 where: short stacking energy: -35.781 Base-Backbone interact. energy: 0.517 local terms energy: -47.706845 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -7.976 flat angles C4'-P-C4' energy: -10.687 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -88.208547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.208547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.208547 (E_RNA) where: Base-Base interactions energy: -29.399 where: short stacking energy: -27.944 Base-Backbone interact. energy: -0.246 local terms energy: -58.563461 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -2.882 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: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -251.843305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.843305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.843305 (E_RNA) where: Base-Base interactions energy: -167.164 where: short stacking energy: -79.091 Base-Backbone interact. energy: -1.547 local terms energy: -83.132768 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -224.465725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.465725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.465725 (E_RNA) where: Base-Base interactions energy: -141.090 where: short stacking energy: -65.356 Base-Backbone interact. energy: -0.266 local terms energy: -83.110295 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -16.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -233.903749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.903749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.903749 (E_RNA) where: Base-Base interactions energy: -157.686 where: short stacking energy: -63.584 Base-Backbone interact. energy: -0.347 local terms energy: -75.871259 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -228.781144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.781144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.781144 (E_RNA) where: Base-Base interactions energy: -148.877 where: short stacking energy: -70.599 Base-Backbone interact. energy: 0.206 local terms energy: -80.110094 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -12.844 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: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -230.391636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.391636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.391636 (E_RNA) where: Base-Base interactions energy: -162.470 where: short stacking energy: -63.867 Base-Backbone interact. energy: -0.613 local terms energy: -67.308779 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -6.201 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: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -215.856356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.856356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.856356 (E_RNA) where: Base-Base interactions energy: -140.058 where: short stacking energy: -69.454 Base-Backbone interact. energy: -1.579 local terms energy: -74.219304 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -145.542623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.542623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.542623 (E_RNA) where: Base-Base interactions energy: -79.838 where: short stacking energy: -36.393 Base-Backbone interact. energy: -0.608 local terms energy: -65.096351 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -8.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -93.911993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.911993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.911993 (E_RNA) where: Base-Base interactions energy: -46.457 where: short stacking energy: -34.444 Base-Backbone interact. energy: -0.228 local terms energy: -47.227062 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -7.665 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -90.591946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.591946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.591946 (E_RNA) where: Base-Base interactions energy: -39.942 where: short stacking energy: -39.942 Base-Backbone interact. energy: 0.255 local terms energy: -50.904860 where: bonds (distance) C4'-P energy: -6.739 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -93.010406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.010406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.010406 (E_RNA) where: Base-Base interactions energy: -31.751 where: short stacking energy: -30.347 Base-Backbone interact. energy: -0.148 local terms energy: -61.111721 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -8.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -224.477543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.477543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.477543 (E_RNA) where: Base-Base interactions energy: -151.464 where: short stacking energy: -66.237 Base-Backbone interact. energy: -2.020 local terms energy: -70.993926 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -18.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -226.057751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.057751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.057751 (E_RNA) where: Base-Base interactions energy: -155.374 where: short stacking energy: -75.841 Base-Backbone interact. energy: -0.078 local terms energy: -70.605491 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -19.354 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: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -234.188793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.188793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.188793 (E_RNA) where: Base-Base interactions energy: -152.118 where: short stacking energy: -66.494 Base-Backbone interact. energy: -0.217 local terms energy: -81.853052 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -20.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -221.244001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.244001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.244001 (E_RNA) where: Base-Base interactions energy: -151.460 where: short stacking energy: -63.164 Base-Backbone interact. energy: -0.684 local terms energy: -69.099945 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -16.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -225.383772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.383772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.383772 (E_RNA) where: Base-Base interactions energy: -148.814 where: short stacking energy: -63.300 Base-Backbone interact. energy: -0.098 local terms energy: -76.471929 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -209.420299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.420299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.420299 (E_RNA) where: Base-Base interactions energy: -143.866 where: short stacking energy: -60.734 Base-Backbone interact. energy: -0.039 local terms energy: -65.515685 where: bonds (distance) C4'-P energy: -9.378 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -18.229 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: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -151.646878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.646878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.646878 (E_RNA) where: Base-Base interactions energy: -89.829 where: short stacking energy: -45.793 Base-Backbone interact. energy: -0.700 local terms energy: -61.117923 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -4.693 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: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -91.340220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.340220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.340220 (E_RNA) where: Base-Base interactions energy: -29.408 where: short stacking energy: -29.408 Base-Backbone interact. energy: -0.081 local terms energy: -61.850763 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -6.688 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: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -77.301017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.301017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.301017 (E_RNA) where: Base-Base interactions energy: -26.127 where: short stacking energy: -26.127 Base-Backbone interact. energy: -0.106 local terms energy: -51.068419 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -11.433 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -3.590 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: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -90.543233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.543233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.543233 (E_RNA) where: Base-Base interactions energy: -32.501 where: short stacking energy: -21.187 Base-Backbone interact. energy: -0.218 local terms energy: -57.823894 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -7.993 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -4.270 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: 337 Temperature: 0.900000 Total energy: -234.886155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.886155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.886155 (E_RNA) where: Base-Base interactions energy: -149.935 where: short stacking energy: -71.915 Base-Backbone interact. energy: -0.077 local terms energy: -84.874315 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -224.227847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.227847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.227847 (E_RNA) where: Base-Base interactions energy: -153.409 where: short stacking energy: -62.011 Base-Backbone interact. energy: -0.017 local terms energy: -70.801902 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -11.112 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -228.119269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.119269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.119269 (E_RNA) where: Base-Base interactions energy: -149.257 where: short stacking energy: -70.993 Base-Backbone interact. energy: -0.000 local terms energy: -78.861825 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -7.823 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -221.822104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.822104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.822104 (E_RNA) where: Base-Base interactions energy: -145.635 where: short stacking energy: -64.344 Base-Backbone interact. energy: -0.096 local terms energy: -76.090397 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -12.289 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: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -228.297314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.297314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.297314 (E_RNA) where: Base-Base interactions energy: -157.183 where: short stacking energy: -67.924 Base-Backbone interact. energy: -0.805 local terms energy: -70.309344 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -19.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -195.687031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.687031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.687031 (E_RNA) where: Base-Base interactions energy: -132.466 where: short stacking energy: -59.404 Base-Backbone interact. energy: -0.324 local terms energy: -62.896934 where: bonds (distance) C4'-P energy: -9.149 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -13.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -153.774146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.774146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.774146 (E_RNA) where: Base-Base interactions energy: -90.248 where: short stacking energy: -50.621 Base-Backbone interact. energy: -0.216 local terms energy: -63.310484 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -9.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -89.148559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.148559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.148559 (E_RNA) where: Base-Base interactions energy: -35.232 where: short stacking energy: -35.232 Base-Backbone interact. energy: -0.114 local terms energy: -53.802729 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -8.735 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -3.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -81.869903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.869903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.869903 (E_RNA) where: Base-Base interactions energy: -30.354 where: short stacking energy: -30.055 Base-Backbone interact. energy: -0.204 local terms energy: -51.311700 where: bonds (distance) C4'-P energy: -11.079 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -5.643 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -88.234258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.234258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.234258 (E_RNA) where: Base-Base interactions energy: -31.259 where: short stacking energy: -31.158 Base-Backbone interact. energy: -0.105 local terms energy: -56.870300 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -4.706 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: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -232.636492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.636492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.636492 (E_RNA) where: Base-Base interactions energy: -154.013 where: short stacking energy: -69.082 Base-Backbone interact. energy: -0.338 local terms energy: -78.284982 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -14.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -231.373270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.373270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.373270 (E_RNA) where: Base-Base interactions energy: -157.419 where: short stacking energy: -73.082 Base-Backbone interact. energy: -0.023 local terms energy: -73.931231 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -230.963625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.963625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.963625 (E_RNA) where: Base-Base interactions energy: -154.384 where: short stacking energy: -66.816 Base-Backbone interact. energy: -0.253 local terms energy: -76.327416 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -18.038 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: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -222.725226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.725226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.725226 (E_RNA) where: Base-Base interactions energy: -138.106 where: short stacking energy: -71.018 Base-Backbone interact. energy: -0.001 local terms energy: -84.618125 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -208.000224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.000224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.000224 (E_RNA) where: Base-Base interactions energy: -133.736 where: short stacking energy: -62.906 Base-Backbone interact. energy: -0.187 local terms energy: -74.076759 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -14.302 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: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -196.402211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.402211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.402211 (E_RNA) where: Base-Base interactions energy: -128.346 where: short stacking energy: -68.882 Base-Backbone interact. energy: -0.002 local terms energy: -68.054329 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -10.756 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -17.792 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: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -173.975114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.975114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.975114 (E_RNA) where: Base-Base interactions energy: -108.383 where: short stacking energy: -49.795 Base-Backbone interact. energy: 1.150 local terms energy: -66.742127 where: bonds (distance) C4'-P energy: -8.917 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -13.674 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: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -92.767491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.767491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.767491 (E_RNA) where: Base-Base interactions energy: -41.947 where: short stacking energy: -40.922 Base-Backbone interact. energy: -0.002 local terms energy: -50.819328 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -10.101 flat angles C4'-P-C4' energy: -8.622 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -87.507871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.507871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.507871 (E_RNA) where: Base-Base interactions energy: -36.286 where: short stacking energy: -30.991 Base-Backbone interact. energy: -0.293 local terms energy: -50.928732 where: bonds (distance) C4'-P energy: -9.626 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -5.919 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: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -89.856635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.856635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.856635 (E_RNA) where: Base-Base interactions energy: -37.344 where: short stacking energy: -34.798 Base-Backbone interact. energy: -0.500 local terms energy: -52.013004 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -10.982 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -232.072660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.072660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.072660 (E_RNA) where: Base-Base interactions energy: -163.542 where: short stacking energy: -62.453 Base-Backbone interact. energy: -0.063 local terms energy: -68.467900 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -236.249870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.249870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.249870 (E_RNA) where: Base-Base interactions energy: -160.549 where: short stacking energy: -67.691 Base-Backbone interact. energy: -0.237 local terms energy: -75.464026 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -21.056 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: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -220.240614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.240614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.240614 (E_RNA) where: Base-Base interactions energy: -138.871 where: short stacking energy: -59.871 Base-Backbone interact. energy: -0.570 local terms energy: -80.800090 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -220.990182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.990182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.990182 (E_RNA) where: Base-Base interactions energy: -142.917 where: short stacking energy: -57.964 Base-Backbone interact. energy: -0.523 local terms energy: -77.550047 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -231.562282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.562282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.562282 (E_RNA) where: Base-Base interactions energy: -155.667 where: short stacking energy: -66.488 Base-Backbone interact. energy: -0.002 local terms energy: -75.892868 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -21.973 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: 339 Temperature: 1.150000 Total energy: -179.388152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.388152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.388152 (E_RNA) where: Base-Base interactions energy: -108.473 where: short stacking energy: -48.230 Base-Backbone interact. energy: -0.036 local terms energy: -70.880018 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -13.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -205.130371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.130371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.130371 (E_RNA) where: Base-Base interactions energy: -122.980 where: short stacking energy: -59.857 Base-Backbone interact. energy: -0.303 local terms energy: -81.846909 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -107.008454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.008454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.008454 (E_RNA) where: Base-Base interactions energy: -52.749 where: short stacking energy: -42.067 Base-Backbone interact. energy: -0.119 local terms energy: -54.140778 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -80.739151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.739151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.739151 (E_RNA) where: Base-Base interactions energy: -29.872 where: short stacking energy: -19.746 Base-Backbone interact. energy: -0.542 local terms energy: -50.324823 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -11.429 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -1.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -81.488873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.488873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.488873 (E_RNA) where: Base-Base interactions energy: -29.326 where: short stacking energy: -28.818 Base-Backbone interact. energy: -0.543 local terms energy: -51.620087 where: bonds (distance) C4'-P energy: -8.664 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -11.280 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -3.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -241.076830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.076830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.076830 (E_RNA) where: Base-Base interactions energy: -160.807 where: short stacking energy: -75.888 Base-Backbone interact. energy: -0.545 local terms energy: -79.725208 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -239.364181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.364181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.364181 (E_RNA) where: Base-Base interactions energy: -163.130 where: short stacking energy: -68.482 Base-Backbone interact. energy: -0.392 local terms energy: -75.841420 where: bonds (distance) C4'-P energy: -11.044 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -20.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -224.363667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.363667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.363667 (E_RNA) where: Base-Base interactions energy: -151.009 where: short stacking energy: -55.730 Base-Backbone interact. energy: -0.008 local terms energy: -73.345941 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -215.681540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.681540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.681540 (E_RNA) where: Base-Base interactions energy: -139.986 where: short stacking energy: -59.001 Base-Backbone interact. energy: -0.421 local terms energy: -75.274304 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -20.087 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: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -193.472524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.472524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.472524 (E_RNA) where: Base-Base interactions energy: -121.006 where: short stacking energy: -57.837 Base-Backbone interact. energy: 1.013 local terms energy: -73.480117 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -15.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -203.314933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.314933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.314933 (E_RNA) where: Base-Base interactions energy: -124.769 where: short stacking energy: -54.278 Base-Backbone interact. energy: -0.747 local terms energy: -77.798854 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -16.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -181.741703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.741703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.741703 (E_RNA) where: Base-Base interactions energy: -102.073 where: short stacking energy: -53.527 Base-Backbone interact. energy: -0.002 local terms energy: -79.666800 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -95.849966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.849966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.849966 (E_RNA) where: Base-Base interactions energy: -40.392 where: short stacking energy: -38.439 Base-Backbone interact. energy: -0.114 local terms energy: -55.343408 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -2.981 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: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -104.939852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.939852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.939852 (E_RNA) where: Base-Base interactions energy: -43.942 where: short stacking energy: -42.762 Base-Backbone interact. energy: -0.096 local terms energy: -60.901256 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -94.808701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.808701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.808701 (E_RNA) where: Base-Base interactions energy: -53.899 where: short stacking energy: -28.740 Base-Backbone interact. energy: -0.430 local terms energy: -40.479415 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -7.820 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: 1.539 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: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -223.487144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.487144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.487144 (E_RNA) where: Base-Base interactions energy: -149.715 where: short stacking energy: -74.149 Base-Backbone interact. energy: -0.277 local terms energy: -73.495476 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -17.976 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: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -232.800736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.800736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.800736 (E_RNA) where: Base-Base interactions energy: -154.314 where: short stacking energy: -64.222 Base-Backbone interact. energy: -0.387 local terms energy: -78.100084 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -229.968101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.968101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.968101 (E_RNA) where: Base-Base interactions energy: -156.277 where: short stacking energy: -71.552 Base-Backbone interact. energy: -0.084 local terms energy: -73.607388 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -10.765 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -215.451218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.451218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.451218 (E_RNA) where: Base-Base interactions energy: -134.265 where: short stacking energy: -67.221 Base-Backbone interact. energy: -0.001 local terms energy: -81.185206 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -204.192767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.192767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.192767 (E_RNA) where: Base-Base interactions energy: -128.173 where: short stacking energy: -65.582 Base-Backbone interact. energy: -0.042 local terms energy: -75.978006 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -16.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -222.158318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.158318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.158318 (E_RNA) where: Base-Base interactions energy: -142.576 where: short stacking energy: -68.879 Base-Backbone interact. energy: -0.003 local terms energy: -79.579087 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -165.939736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.939736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.939736 (E_RNA) where: Base-Base interactions energy: -104.813 where: short stacking energy: -41.990 Base-Backbone interact. energy: -1.258 local terms energy: -59.868776 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -10.884 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -9.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -104.639012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.639012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.639012 (E_RNA) where: Base-Base interactions energy: -51.979 where: short stacking energy: -19.202 Base-Backbone interact. energy: -1.008 local terms energy: -51.652106 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -89.169288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.169288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.169288 (E_RNA) where: Base-Base interactions energy: -35.860 where: short stacking energy: -16.675 Base-Backbone interact. energy: 0.034 local terms energy: -53.342794 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: 0.217 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: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -86.702402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.702402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.702402 (E_RNA) where: Base-Base interactions energy: -28.149 where: short stacking energy: -16.769 Base-Backbone interact. energy: -0.219 local terms energy: -58.333833 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -4.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -248.164990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.164990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.164990 (E_RNA) where: Base-Base interactions energy: -173.743 where: short stacking energy: -63.569 Base-Backbone interact. energy: -1.263 local terms energy: -73.158745 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -19.381 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: 342 Temperature: 0.950000 Total energy: -225.018859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.018859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.018859 (E_RNA) where: Base-Base interactions energy: -143.459 where: short stacking energy: -67.397 Base-Backbone interact. energy: -0.045 local terms energy: -81.514649 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -11.048 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: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -220.552108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.552108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.552108 (E_RNA) where: Base-Base interactions energy: -148.242 where: short stacking energy: -68.920 Base-Backbone interact. energy: -0.395 local terms energy: -71.915399 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -20.422 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: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -233.749181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.749181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.749181 (E_RNA) where: Base-Base interactions energy: -156.115 where: short stacking energy: -65.714 Base-Backbone interact. energy: -0.174 local terms energy: -77.460116 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -12.301 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -21.743 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: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -183.752948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.752948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.752948 (E_RNA) where: Base-Base interactions energy: -121.168 where: short stacking energy: -55.614 Base-Backbone interact. energy: -0.063 local terms energy: -62.521205 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -10.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -189.214636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.214636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.214636 (E_RNA) where: Base-Base interactions energy: -123.287 where: short stacking energy: -53.807 Base-Backbone interact. energy: -0.188 local terms energy: -65.740115 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -10.622 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -15.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -169.397479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.397479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.397479 (E_RNA) where: Base-Base interactions energy: -103.551 where: short stacking energy: -50.186 Base-Backbone interact. energy: -0.110 local terms energy: -65.736914 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -10.994 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: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -103.066382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.066382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.066382 (E_RNA) where: Base-Base interactions energy: -38.987 where: short stacking energy: -38.987 Base-Backbone interact. energy: -0.266 local terms energy: -63.813819 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -10.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -86.969581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.969581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.969581 (E_RNA) where: Base-Base interactions energy: -33.929 where: short stacking energy: -31.274 Base-Backbone interact. energy: -0.104 local terms energy: -52.937081 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -0.807 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: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -75.324898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.324898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.324898 (E_RNA) where: Base-Base interactions energy: -27.351 where: short stacking energy: -25.399 Base-Backbone interact. energy: 0.864 local terms energy: -48.838050 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -245.647653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.647653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.647653 (E_RNA) where: Base-Base interactions energy: -162.351 where: short stacking energy: -70.013 Base-Backbone interact. energy: -0.358 local terms energy: -82.938991 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -13.179 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: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -230.156718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.156718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.156718 (E_RNA) where: Base-Base interactions energy: -150.832 where: short stacking energy: -62.597 Base-Backbone interact. energy: -0.058 local terms energy: -79.266334 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -237.937930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.937930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.937930 (E_RNA) where: Base-Base interactions energy: -154.407 where: short stacking energy: -73.044 Base-Backbone interact. energy: -0.465 local terms energy: -83.066118 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -12.777 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: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -234.124518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.124518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.124518 (E_RNA) where: Base-Base interactions energy: -158.938 where: short stacking energy: -70.699 Base-Backbone interact. energy: -1.819 local terms energy: -73.366829 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -219.159326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.159326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.159326 (E_RNA) where: Base-Base interactions energy: -137.595 where: short stacking energy: -76.554 Base-Backbone interact. energy: 0.759 local terms energy: -82.323364 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -191.303947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.303947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.303947 (E_RNA) where: Base-Base interactions energy: -125.033 where: short stacking energy: -54.294 Base-Backbone interact. energy: -0.129 local terms energy: -66.141640 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -14.809 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: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -177.371547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.371547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.371547 (E_RNA) where: Base-Base interactions energy: -107.835 where: short stacking energy: -44.199 Base-Backbone interact. energy: -0.716 local terms energy: -68.820706 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -10.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -85.125542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.125542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.125542 (E_RNA) where: Base-Base interactions energy: -31.684 where: short stacking energy: -28.441 Base-Backbone interact. energy: -0.720 local terms energy: -52.721472 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: 0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -92.501595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.501595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.501595 (E_RNA) where: Base-Base interactions energy: -36.080 where: short stacking energy: -26.433 Base-Backbone interact. energy: -0.098 local terms energy: -56.323458 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -8.447 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: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -97.252113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.252113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.252113 (E_RNA) where: Base-Base interactions energy: -64.323 where: short stacking energy: -39.738 Base-Backbone interact. energy: -0.701 local terms energy: -32.227902 where: bonds (distance) C4'-P energy: -1.449 bonds (distance) P-C4' energy: -5.946 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -3.739 tors. eta vs tors. theta energy: -7.511 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: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -243.865646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.865646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.865646 (E_RNA) where: Base-Base interactions energy: -164.610 where: short stacking energy: -73.806 Base-Backbone interact. energy: -0.423 local terms energy: -78.832122 where: bonds (distance) C4'-P energy: -9.684 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -222.312850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.312850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.312850 (E_RNA) where: Base-Base interactions energy: -146.767 where: short stacking energy: -76.544 Base-Backbone interact. energy: -0.003 local terms energy: -75.542606 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -11.191 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -23.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -226.788995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.788995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.788995 (E_RNA) where: Base-Base interactions energy: -158.717 where: short stacking energy: -72.294 Base-Backbone interact. energy: -0.114 local terms energy: -67.958180 where: bonds (distance) C4'-P energy: -10.085 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -19.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -218.381356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.381356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.381356 (E_RNA) where: Base-Base interactions energy: -140.880 where: short stacking energy: -70.945 Base-Backbone interact. energy: -0.491 local terms energy: -77.010576 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -20.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -197.520193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.520193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.520193 (E_RNA) where: Base-Base interactions energy: -129.915 where: short stacking energy: -45.657 Base-Backbone interact. energy: 1.182 local terms energy: -68.786611 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -8.989 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: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -198.047561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.047561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.047561 (E_RNA) where: Base-Base interactions energy: -122.755 where: short stacking energy: -63.156 Base-Backbone interact. energy: -0.012 local terms energy: -75.280582 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -170.010445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.010445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.010445 (E_RNA) where: Base-Base interactions energy: -109.471 where: short stacking energy: -50.120 Base-Backbone interact. energy: -0.042 local terms energy: -60.498242 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -10.716 flat angles C4'-P-C4' energy: -11.869 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -13.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -105.850952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.850952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.850952 (E_RNA) where: Base-Base interactions energy: -48.122 where: short stacking energy: -47.299 Base-Backbone interact. energy: 0.691 local terms energy: -58.420141 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -96.789180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.789180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.789180 (E_RNA) where: Base-Base interactions energy: -48.169 where: short stacking energy: -35.748 Base-Backbone interact. energy: 0.087 local terms energy: -48.706819 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -8.565 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -87.545598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.545598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.545598 (E_RNA) where: Base-Base interactions energy: -27.028 where: short stacking energy: -26.157 Base-Backbone interact. energy: -0.079 local terms energy: -60.438198 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -8.768 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -8.149 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: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -245.545369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.545369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.545369 (E_RNA) where: Base-Base interactions energy: -158.567 where: short stacking energy: -66.836 Base-Backbone interact. energy: -0.709 local terms energy: -86.269436 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -241.961222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.961222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.961222 (E_RNA) where: Base-Base interactions energy: -164.113 where: short stacking energy: -74.444 Base-Backbone interact. energy: -0.014 local terms energy: -77.834024 where: bonds (distance) C4'-P energy: -8.803 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -21.197 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: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -223.002810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.002810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.002810 (E_RNA) where: Base-Base interactions energy: -143.588 where: short stacking energy: -69.924 Base-Backbone interact. energy: -0.011 local terms energy: -79.403316 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -20.390 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: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -232.135961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.135961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.135961 (E_RNA) where: Base-Base interactions energy: -154.449 where: short stacking energy: -62.014 Base-Backbone interact. energy: -0.131 local terms energy: -77.555587 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -19.111 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: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -202.291210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.291210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.291210 (E_RNA) where: Base-Base interactions energy: -130.581 where: short stacking energy: -63.851 Base-Backbone interact. energy: -0.049 local terms energy: -71.661231 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -15.887 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: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -188.372267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.372267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.372267 (E_RNA) where: Base-Base interactions energy: -117.964 where: short stacking energy: -63.722 Base-Backbone interact. energy: -1.053 local terms energy: -69.354981 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -203.393884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.393884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.393884 (E_RNA) where: Base-Base interactions energy: -130.930 where: short stacking energy: -58.339 Base-Backbone interact. energy: -0.075 local terms energy: -72.388731 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -15.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -97.256447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.256447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.256447 (E_RNA) where: Base-Base interactions energy: -39.416 where: short stacking energy: -38.844 Base-Backbone interact. energy: -0.036 local terms energy: -57.804546 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -6.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -82.620774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.620774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.620774 (E_RNA) where: Base-Base interactions energy: -32.173 where: short stacking energy: -32.085 Base-Backbone interact. energy: -0.069 local terms energy: -50.379021 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -6.142 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -6.285 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: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -76.270182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.270182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.270182 (E_RNA) where: Base-Base interactions energy: -34.643 where: short stacking energy: -20.884 Base-Backbone interact. energy: -0.346 local terms energy: -41.280963 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -5.684 flat angles P-C4'-P energy: -5.318 tors. eta vs tors. theta energy: 1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -235.792515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.792515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.792515 (E_RNA) where: Base-Base interactions energy: -149.976 where: short stacking energy: -64.479 Base-Backbone interact. energy: -0.332 local terms energy: -85.484516 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -246.735930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.735930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.735930 (E_RNA) where: Base-Base interactions energy: -163.116 where: short stacking energy: -78.044 Base-Backbone interact. energy: -0.528 local terms energy: -83.092835 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -12.480 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -24.364 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: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -227.031037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.031037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.031037 (E_RNA) where: Base-Base interactions energy: -153.036 where: short stacking energy: -64.431 Base-Backbone interact. energy: -0.061 local terms energy: -73.934027 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -225.305833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.305833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.305833 (E_RNA) where: Base-Base interactions energy: -139.576 where: short stacking energy: -63.610 Base-Backbone interact. energy: -0.025 local terms energy: -85.705495 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -202.418206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.418206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.418206 (E_RNA) where: Base-Base interactions energy: -136.810 where: short stacking energy: -63.427 Base-Backbone interact. energy: -0.216 local terms energy: -65.392757 where: bonds (distance) C4'-P energy: -11.061 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -13.488 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: 346 Temperature: 1.150000 Total energy: -192.883340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.883340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.883340 (E_RNA) where: Base-Base interactions energy: -118.028 where: short stacking energy: -57.975 Base-Backbone interact. energy: -0.314 local terms energy: -74.541472 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -16.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -204.354700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.354700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.354700 (E_RNA) where: Base-Base interactions energy: -141.643 where: short stacking energy: -57.583 Base-Backbone interact. energy: -0.050 local terms energy: -62.661928 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -8.105 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -19.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -89.873410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.873410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.873410 (E_RNA) where: Base-Base interactions energy: -35.634 where: short stacking energy: -35.569 Base-Backbone interact. energy: -0.187 local terms energy: -54.052991 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -91.059183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.059183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.059183 (E_RNA) where: Base-Base interactions energy: -36.592 where: short stacking energy: -27.829 Base-Backbone interact. energy: 0.591 local terms energy: -55.058426 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: 0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -94.832329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.832329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.832329 (E_RNA) where: Base-Base interactions energy: -38.645 where: short stacking energy: -38.645 Base-Backbone interact. energy: -0.049 local terms energy: -56.138277 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -240.515002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.515002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.515002 (E_RNA) where: Base-Base interactions energy: -154.661 where: short stacking energy: -65.385 Base-Backbone interact. energy: -0.875 local terms energy: -84.978984 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -235.702310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.702310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.702310 (E_RNA) where: Base-Base interactions energy: -157.181 where: short stacking energy: -65.863 Base-Backbone interact. energy: -0.450 local terms energy: -78.071205 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -17.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -235.722994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.722994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.722994 (E_RNA) where: Base-Base interactions energy: -157.712 where: short stacking energy: -69.399 Base-Backbone interact. energy: -0.679 local terms energy: -77.331694 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -10.217 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: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -220.062114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.062114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.062114 (E_RNA) where: Base-Base interactions energy: -150.744 where: short stacking energy: -65.415 Base-Backbone interact. energy: -0.148 local terms energy: -69.170137 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -200.558129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.558129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.558129 (E_RNA) where: Base-Base interactions energy: -131.261 where: short stacking energy: -67.402 Base-Backbone interact. energy: 0.064 local terms energy: -69.360798 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -10.015 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -19.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -187.801083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.801083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.801083 (E_RNA) where: Base-Base interactions energy: -125.191 where: short stacking energy: -55.072 Base-Backbone interact. energy: -0.046 local terms energy: -62.563433 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: -14.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -202.852151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.852151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.852151 (E_RNA) where: Base-Base interactions energy: -131.212 where: short stacking energy: -57.668 Base-Backbone interact. energy: -0.070 local terms energy: -71.569526 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -16.951 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: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -105.236966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.236966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.236966 (E_RNA) where: Base-Base interactions energy: -47.683 where: short stacking energy: -43.134 Base-Backbone interact. energy: -0.238 local terms energy: -57.315480 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: -10.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -85.756117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.756117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.756117 (E_RNA) where: Base-Base interactions energy: -33.658 where: short stacking energy: -27.561 Base-Backbone interact. energy: -1.031 local terms energy: -51.067747 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -12.622 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -4.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -94.875487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.875487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.875487 (E_RNA) where: Base-Base interactions energy: -32.556 where: short stacking energy: -32.399 Base-Backbone interact. energy: 0.236 local terms energy: -62.554715 where: bonds (distance) C4'-P energy: -9.858 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -12.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -244.720685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.720685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.720685 (E_RNA) where: Base-Base interactions energy: -159.824 where: short stacking energy: -64.459 Base-Backbone interact. energy: -0.231 local terms energy: -84.665591 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -12.183 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: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -238.504870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.504870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.504870 (E_RNA) where: Base-Base interactions energy: -155.303 where: short stacking energy: -70.693 Base-Backbone interact. energy: -0.055 local terms energy: -83.147038 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -233.768944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.768944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.768944 (E_RNA) where: Base-Base interactions energy: -147.908 where: short stacking energy: -68.623 Base-Backbone interact. energy: -0.447 local terms energy: -85.413941 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -12.445 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: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -222.191999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.191999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.191999 (E_RNA) where: Base-Base interactions energy: -140.352 where: short stacking energy: -67.753 Base-Backbone interact. energy: -0.426 local terms energy: -81.413360 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -204.498928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.498928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.498928 (E_RNA) where: Base-Base interactions energy: -135.829 where: short stacking energy: -61.858 Base-Backbone interact. energy: -0.482 local terms energy: -68.188140 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -15.887 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: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -182.727248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.727248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.727248 (E_RNA) where: Base-Base interactions energy: -119.668 where: short stacking energy: -59.912 Base-Backbone interact. energy: 0.127 local terms energy: -63.186152 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -10.517 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -13.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -196.272871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.272871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.272871 (E_RNA) where: Base-Base interactions energy: -126.031 where: short stacking energy: -57.840 Base-Backbone interact. energy: -0.524 local terms energy: -69.717698 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -13.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -93.799165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.799165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.799165 (E_RNA) where: Base-Base interactions energy: -37.495 where: short stacking energy: -31.792 Base-Backbone interact. energy: -0.061 local terms energy: -56.243037 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -4.159 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: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -82.925308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.925308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.925308 (E_RNA) where: Base-Base interactions energy: -29.729 where: short stacking energy: -17.323 Base-Backbone interact. energy: -0.198 local terms energy: -52.997546 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -0.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -76.144249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.144249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.144249 (E_RNA) where: Base-Base interactions energy: -27.306 where: short stacking energy: -21.101 Base-Backbone interact. energy: -0.065 local terms energy: -48.773123 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: 4.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -245.038609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.038609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.038609 (E_RNA) where: Base-Base interactions energy: -156.268 where: short stacking energy: -72.251 Base-Backbone interact. energy: -0.095 local terms energy: -88.675864 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -238.269632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.269632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.269632 (E_RNA) where: Base-Base interactions energy: -165.867 where: short stacking energy: -69.723 Base-Backbone interact. energy: -0.621 local terms energy: -71.781815 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -8.155 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: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -230.334511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.334511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.334511 (E_RNA) where: Base-Base interactions energy: -147.338 where: short stacking energy: -64.461 Base-Backbone interact. energy: -1.139 local terms energy: -81.857551 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -222.061042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.061042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.061042 (E_RNA) where: Base-Base interactions energy: -147.540 where: short stacking energy: -69.270 Base-Backbone interact. energy: -0.777 local terms energy: -73.743938 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -223.620988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.620988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.620988 (E_RNA) where: Base-Base interactions energy: -149.620 where: short stacking energy: -64.460 Base-Backbone interact. energy: -0.056 local terms energy: -73.945232 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -214.910208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.910208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.910208 (E_RNA) where: Base-Base interactions energy: -143.212 where: short stacking energy: -59.134 Base-Backbone interact. energy: -0.267 local terms energy: -71.431397 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -15.142 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: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -181.685243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.685243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.685243 (E_RNA) where: Base-Base interactions energy: -116.280 where: short stacking energy: -60.769 Base-Backbone interact. energy: -0.107 local terms energy: -65.298728 where: bonds (distance) C4'-P energy: -10.077 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -10.391 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -16.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -92.589621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.589621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.589621 (E_RNA) where: Base-Base interactions energy: -38.442 where: short stacking energy: -28.937 Base-Backbone interact. energy: -0.208 local terms energy: -53.940241 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -1.423 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: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -93.296692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.296692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.296692 (E_RNA) where: Base-Base interactions energy: -52.343 where: short stacking energy: -46.326 Base-Backbone interact. energy: -0.166 local terms energy: -40.788405 where: bonds (distance) C4'-P energy: -11.133 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -5.763 flat angles P-C4'-P energy: -5.899 tors. eta vs tors. theta energy: -4.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -79.082358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.082358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.082358 (E_RNA) where: Base-Base interactions energy: -30.685 where: short stacking energy: -30.685 Base-Backbone interact. energy: -0.244 local terms energy: -48.152964 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -6.064 tors. eta vs tors. theta energy: -3.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -244.573094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.573094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.573094 (E_RNA) where: Base-Base interactions energy: -164.028 where: short stacking energy: -69.537 Base-Backbone interact. energy: -0.897 local terms energy: -79.648063 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -243.725559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.725559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.725559 (E_RNA) where: Base-Base interactions energy: -162.350 where: short stacking energy: -71.183 Base-Backbone interact. energy: -2.205 local terms energy: -79.171172 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -231.852166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.852166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.852166 (E_RNA) where: Base-Base interactions energy: -154.677 where: short stacking energy: -70.191 Base-Backbone interact. energy: -0.143 local terms energy: -77.032260 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -220.185968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.185968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.185968 (E_RNA) where: Base-Base interactions energy: -144.152 where: short stacking energy: -63.586 Base-Backbone interact. energy: 0.248 local terms energy: -76.281865 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -19.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -215.173159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.173159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.173159 (E_RNA) where: Base-Base interactions energy: -139.138 where: short stacking energy: -64.418 Base-Backbone interact. energy: -1.604 local terms energy: -74.431120 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -187.927575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.927575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.927575 (E_RNA) where: Base-Base interactions energy: -122.712 where: short stacking energy: -52.710 Base-Backbone interact. energy: -0.062 local terms energy: -65.153135 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -9.532 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -13.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -168.196587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.196587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.196587 (E_RNA) where: Base-Base interactions energy: -111.656 where: short stacking energy: -46.936 Base-Backbone interact. energy: -0.084 local terms energy: -56.457048 where: bonds (distance) C4'-P energy: -11.910 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -10.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -89.987040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.987040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.987040 (E_RNA) where: Base-Base interactions energy: -36.893 where: short stacking energy: -34.765 Base-Backbone interact. energy: -0.636 local terms energy: -52.457986 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -11.971 flat angles C4'-P-C4' energy: -11.585 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: 0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -97.619583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.619583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.619583 (E_RNA) where: Base-Base interactions energy: -38.292 where: short stacking energy: -25.789 Base-Backbone interact. energy: -0.251 local terms energy: -59.077108 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -5.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -88.523769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.523769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.523769 (E_RNA) where: Base-Base interactions energy: -49.551 where: short stacking energy: -18.190 Base-Backbone interact. energy: -0.195 local terms energy: -38.777896 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -9.962 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: 6.391 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: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -249.910221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.910221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.910221 (E_RNA) where: Base-Base interactions energy: -167.409 where: short stacking energy: -70.557 Base-Backbone interact. energy: -0.099 local terms energy: -82.401789 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -24.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -241.581443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.581443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.581443 (E_RNA) where: Base-Base interactions energy: -160.074 where: short stacking energy: -71.685 Base-Backbone interact. energy: -0.051 local terms energy: -81.456227 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -232.193781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.193781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.193781 (E_RNA) where: Base-Base interactions energy: -151.521 where: short stacking energy: -60.530 Base-Backbone interact. energy: -0.221 local terms energy: -80.451625 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -224.398879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.398879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.398879 (E_RNA) where: Base-Base interactions energy: -146.962 where: short stacking energy: -63.003 Base-Backbone interact. energy: -1.203 local terms energy: -76.233324 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -20.723 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: 5, replica: 2 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -210.612455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.612455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.612455 (E_RNA) where: Base-Base interactions energy: -140.373 where: short stacking energy: -60.177 Base-Backbone interact. energy: -0.006 local terms energy: -70.233313 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -167.934102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.934102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.934102 (E_RNA) where: Base-Base interactions energy: -107.405 where: short stacking energy: -44.103 Base-Backbone interact. energy: -0.155 local terms energy: -60.374226 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -6.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -195.107748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.107748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.107748 (E_RNA) where: Base-Base interactions energy: -129.035 where: short stacking energy: -48.460 Base-Backbone interact. energy: -0.327 local terms energy: -65.745683 where: bonds (distance) C4'-P energy: -11.012 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -13.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -105.538362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.538362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.538362 (E_RNA) where: Base-Base interactions energy: -45.961 where: short stacking energy: -34.024 Base-Backbone interact. energy: -0.231 local terms energy: -59.346967 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -82.319066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.319066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.319066 (E_RNA) where: Base-Base interactions energy: -29.724 where: short stacking energy: -28.351 Base-Backbone interact. energy: -0.381 local terms energy: -52.213799 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -1.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -79.345776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.345776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.345776 (E_RNA) where: Base-Base interactions energy: -22.402 where: short stacking energy: -22.402 Base-Backbone interact. energy: -0.204 local terms energy: -56.740130 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -12.794 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -3.725 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: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -249.994431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.994431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.994431 (E_RNA) where: Base-Base interactions energy: -167.598 where: short stacking energy: -77.264 Base-Backbone interact. energy: -0.559 local terms energy: -81.837795 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -239.360526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.360526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.360526 (E_RNA) where: Base-Base interactions energy: -167.862 where: short stacking energy: -71.894 Base-Backbone interact. energy: -0.003 local terms energy: -71.495374 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -10.174 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: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -225.068559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.068559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.068559 (E_RNA) where: Base-Base interactions energy: -150.352 where: short stacking energy: -69.065 Base-Backbone interact. energy: -0.681 local terms energy: -74.035995 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -15.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -240.012773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.012773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.012773 (E_RNA) where: Base-Base interactions energy: -157.734 where: short stacking energy: -75.809 Base-Backbone interact. energy: -1.024 local terms energy: -81.254870 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -224.658560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.658560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.658560 (E_RNA) where: Base-Base interactions energy: -144.964 where: short stacking energy: -66.100 Base-Backbone interact. energy: -0.030 local terms energy: -79.664902 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -144.107246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.107246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.107246 (E_RNA) where: Base-Base interactions energy: -86.422 where: short stacking energy: -40.493 Base-Backbone interact. energy: -0.194 local terms energy: -57.491143 where: bonds (distance) C4'-P energy: -11.385 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -4.681 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: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -202.536416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.536416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.536416 (E_RNA) where: Base-Base interactions energy: -132.272 where: short stacking energy: -56.226 Base-Backbone interact. energy: -0.095 local terms energy: -70.170100 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -9.515 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -18.489 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: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -94.398707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.398707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.398707 (E_RNA) where: Base-Base interactions energy: -33.845 where: short stacking energy: -33.603 Base-Backbone interact. energy: -0.035 local terms energy: -60.518279 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -5.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -82.321356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.321356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.321356 (E_RNA) where: Base-Base interactions energy: -27.188 where: short stacking energy: -27.188 Base-Backbone interact. energy: 1.213 local terms energy: -56.346071 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -5.364 tors. eta vs tors. theta energy: -2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -96.206522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.206522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.206522 (E_RNA) where: Base-Base interactions energy: -52.516 where: short stacking energy: -39.938 Base-Backbone interact. energy: -0.239 local terms energy: -43.451833 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -9.778 flat angles C4'-P-C4' energy: -8.786 flat angles P-C4'-P energy: -4.429 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: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -240.983490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.983490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.983490 (E_RNA) where: Base-Base interactions energy: -163.143 where: short stacking energy: -67.874 Base-Backbone interact. energy: -0.222 local terms energy: -77.617857 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -7.520 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: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -229.213390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.213390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.213390 (E_RNA) where: Base-Base interactions energy: -154.011 where: short stacking energy: -60.676 Base-Backbone interact. energy: -0.673 local terms energy: -74.530058 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -7.315 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: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -217.603336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.603336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.603336 (E_RNA) where: Base-Base interactions energy: -149.542 where: short stacking energy: -68.268 Base-Backbone interact. energy: -0.078 local terms energy: -67.983814 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -17.030 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: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -215.019306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.019306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.019306 (E_RNA) where: Base-Base interactions energy: -138.777 where: short stacking energy: -65.779 Base-Backbone interact. energy: -0.097 local terms energy: -76.145207 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -6.795 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -226.255075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.255075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.255075 (E_RNA) where: Base-Base interactions energy: -148.975 where: short stacking energy: -66.450 Base-Backbone interact. energy: -0.797 local terms energy: -76.483691 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -8.901 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: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -197.890264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.890264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.890264 (E_RNA) where: Base-Base interactions energy: -128.081 where: short stacking energy: -57.240 Base-Backbone interact. energy: -0.397 local terms energy: -69.412901 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -15.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -164.500293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.500293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.500293 (E_RNA) where: Base-Base interactions energy: -105.494 where: short stacking energy: -61.659 Base-Backbone interact. energy: -0.173 local terms energy: -58.833227 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -8.657 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -11.163 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: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -98.631748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.631748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.631748 (E_RNA) where: Base-Base interactions energy: -45.038 where: short stacking energy: -32.298 Base-Backbone interact. energy: -1.099 local terms energy: -52.495151 where: bonds (distance) C4'-P energy: -7.331 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -4.468 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: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -105.917407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.917407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.917407 (E_RNA) where: Base-Base interactions energy: -47.842 where: short stacking energy: -47.842 Base-Backbone interact. energy: -0.086 local terms energy: -57.989134 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -6.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -77.336348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.336348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.336348 (E_RNA) where: Base-Base interactions energy: -25.870 where: short stacking energy: -25.831 Base-Backbone interact. energy: -0.285 local terms energy: -51.180692 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: 0.316 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: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -239.014589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.014589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.014589 (E_RNA) where: Base-Base interactions energy: -154.455 where: short stacking energy: -72.519 Base-Backbone interact. energy: -0.020 local terms energy: -84.539829 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -21.418 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: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -246.795524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.795524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.795524 (E_RNA) where: Base-Base interactions energy: -172.123 where: short stacking energy: -75.037 Base-Backbone interact. energy: -0.378 local terms energy: -74.294560 where: bonds (distance) C4'-P energy: -10.092 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -229.957132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.957132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.957132 (E_RNA) where: Base-Base interactions energy: -148.483 where: short stacking energy: -74.610 Base-Backbone interact. energy: -0.095 local terms energy: -81.379690 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -216.226269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.226269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.226269 (E_RNA) where: Base-Base interactions energy: -137.631 where: short stacking energy: -63.726 Base-Backbone interact. energy: -0.966 local terms energy: -77.629762 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -21.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -182.923953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.923953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.923953 (E_RNA) where: Base-Base interactions energy: -120.356 where: short stacking energy: -49.861 Base-Backbone interact. energy: 0.745 local terms energy: -63.313362 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -11.595 flat angles P-C4'-P energy: -13.174 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: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -215.836169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.836169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.836169 (E_RNA) where: Base-Base interactions energy: -140.087 where: short stacking energy: -62.474 Base-Backbone interact. energy: -1.168 local terms energy: -74.581060 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -11.028 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -170.061401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.061401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.061401 (E_RNA) where: Base-Base interactions energy: -100.779 where: short stacking energy: -52.061 Base-Backbone interact. energy: 1.248 local terms energy: -70.530456 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -12.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -100.159480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.159480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.159480 (E_RNA) where: Base-Base interactions energy: -42.672 where: short stacking energy: -31.999 Base-Backbone interact. energy: -0.221 local terms energy: -57.266994 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -4.887 tors. eta vs tors. theta energy: -9.384 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: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -92.801453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.801453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.801453 (E_RNA) where: Base-Base interactions energy: -40.021 where: short stacking energy: -34.020 Base-Backbone interact. energy: 0.834 local terms energy: -53.614713 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -11.797 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -2.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -78.388736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.388736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.388736 (E_RNA) where: Base-Base interactions energy: -22.496 where: short stacking energy: -22.496 Base-Backbone interact. energy: 0.394 local terms energy: -56.286814 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -0.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -236.900265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.900265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.900265 (E_RNA) where: Base-Base interactions energy: -164.063 where: short stacking energy: -71.807 Base-Backbone interact. energy: -0.021 local terms energy: -72.816525 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -10.925 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -8.322 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: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -219.385252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.385252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.385252 (E_RNA) where: Base-Base interactions energy: -143.269 where: short stacking energy: -57.163 Base-Backbone interact. energy: -0.434 local terms energy: -75.682505 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -219.338445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.338445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.338445 (E_RNA) where: Base-Base interactions energy: -143.905 where: short stacking energy: -73.728 Base-Backbone interact. energy: -0.078 local terms energy: -75.354976 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -20.147 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: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -215.127014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.127014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.127014 (E_RNA) where: Base-Base interactions energy: -137.693 where: short stacking energy: -68.462 Base-Backbone interact. energy: -0.016 local terms energy: -77.417557 where: bonds (distance) C4'-P energy: -9.122 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -14.154 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: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -187.378057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.378057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.378057 (E_RNA) where: Base-Base interactions energy: -120.247 where: short stacking energy: -54.456 Base-Backbone interact. energy: -0.041 local terms energy: -67.090024 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -8.588 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -13.919 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: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -192.442861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.442861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.442861 (E_RNA) where: Base-Base interactions energy: -123.914 where: short stacking energy: -48.496 Base-Backbone interact. energy: -0.201 local terms energy: -68.327516 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -14.569 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: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -171.884322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.884322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.884322 (E_RNA) where: Base-Base interactions energy: -111.257 where: short stacking energy: -58.938 Base-Backbone interact. energy: -0.409 local terms energy: -60.218693 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -6.747 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -17.559 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: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -109.848325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.848325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.848325 (E_RNA) where: Base-Base interactions energy: -42.817 where: short stacking energy: -42.385 Base-Backbone interact. energy: -1.245 local terms energy: -65.786487 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -8.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -83.797667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.797667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.797667 (E_RNA) where: Base-Base interactions energy: -31.444 where: short stacking energy: -26.875 Base-Backbone interact. energy: -0.158 local terms energy: -52.195854 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -4.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -76.143568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.143568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.143568 (E_RNA) where: Base-Base interactions energy: -35.723 where: short stacking energy: -28.196 Base-Backbone interact. energy: 0.626 local terms energy: -41.046808 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -8.732 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -1.448 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: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -246.894359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.894359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.894359 (E_RNA) where: Base-Base interactions energy: -163.503 where: short stacking energy: -69.691 Base-Backbone interact. energy: -1.000 local terms energy: -82.391707 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -232.060597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.060597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.060597 (E_RNA) where: Base-Base interactions energy: -153.177 where: short stacking energy: -66.733 Base-Backbone interact. energy: -0.050 local terms energy: -78.833628 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -11.547 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: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -216.212842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.212842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.212842 (E_RNA) where: Base-Base interactions energy: -152.065 where: short stacking energy: -59.009 Base-Backbone interact. energy: -0.019 local terms energy: -64.129172 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -11.180 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -12.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -229.359547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.359547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.359547 (E_RNA) where: Base-Base interactions energy: -150.395 where: short stacking energy: -66.964 Base-Backbone interact. energy: -0.006 local terms energy: -78.957788 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -10.439 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: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -195.685741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.685741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.685741 (E_RNA) where: Base-Base interactions energy: -130.572 where: short stacking energy: -52.647 Base-Backbone interact. energy: -0.480 local terms energy: -64.634108 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -13.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -174.121713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.121713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.121713 (E_RNA) where: Base-Base interactions energy: -109.394 where: short stacking energy: -62.507 Base-Backbone interact. energy: -0.156 local terms energy: -64.572030 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -173.419057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.419057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.419057 (E_RNA) where: Base-Base interactions energy: -120.429 where: short stacking energy: -54.664 Base-Backbone interact. energy: -0.131 local terms energy: -52.858932 where: bonds (distance) C4'-P energy: -8.313 bonds (distance) P-C4' energy: -12.176 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -11.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -129.341294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.341294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.341294 (E_RNA) where: Base-Base interactions energy: -81.470 where: short stacking energy: -45.555 Base-Backbone interact. energy: -0.223 local terms energy: -47.649168 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -5.946 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -4.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -91.100027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.100027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.100027 (E_RNA) where: Base-Base interactions energy: -35.831 where: short stacking energy: -31.040 Base-Backbone interact. energy: -0.872 local terms energy: -54.397198 where: bonds (distance) C4'-P energy: -9.465 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -4.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -82.677170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.677170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.677170 (E_RNA) where: Base-Base interactions energy: -36.879 where: short stacking energy: -36.805 Base-Backbone interact. energy: -0.129 local terms energy: -45.668929 where: bonds (distance) C4'-P energy: -8.972 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -11.349 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -244.687084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.687084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.687084 (E_RNA) where: Base-Base interactions energy: -158.291 where: short stacking energy: -70.332 Base-Backbone interact. energy: -0.028 local terms energy: -86.368098 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -230.072456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.072456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.072456 (E_RNA) where: Base-Base interactions energy: -149.457 where: short stacking energy: -64.909 Base-Backbone interact. energy: -1.055 local terms energy: -79.560382 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -228.649942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.649942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.649942 (E_RNA) where: Base-Base interactions energy: -152.543 where: short stacking energy: -58.160 Base-Backbone interact. energy: -0.403 local terms energy: -75.703798 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -16.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -222.532775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.532775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.532775 (E_RNA) where: Base-Base interactions energy: -152.801 where: short stacking energy: -62.765 Base-Backbone interact. energy: -0.247 local terms energy: -69.484939 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -17.087 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: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -214.944311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.944311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.944311 (E_RNA) where: Base-Base interactions energy: -142.647 where: short stacking energy: -63.061 Base-Backbone interact. energy: -0.644 local terms energy: -71.653141 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -177.444167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.444167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.444167 (E_RNA) where: Base-Base interactions energy: -106.589 where: short stacking energy: -55.742 Base-Backbone interact. energy: -0.362 local terms energy: -70.493287 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: -18.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -182.837099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.837099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.837099 (E_RNA) where: Base-Base interactions energy: -118.561 where: short stacking energy: -58.494 Base-Backbone interact. energy: -0.237 local terms energy: -64.040056 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -13.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -100.751519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.751519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.751519 (E_RNA) where: Base-Base interactions energy: -35.869 where: short stacking energy: -35.869 Base-Backbone interact. energy: -0.768 local terms energy: -64.114009 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -6.935 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: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -85.307294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.307294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.307294 (E_RNA) where: Base-Base interactions energy: -34.144 where: short stacking energy: -26.809 Base-Backbone interact. energy: -0.337 local terms energy: -50.826039 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -12.259 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -102.036231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.036231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.036231 (E_RNA) where: Base-Base interactions energy: -51.659 where: short stacking energy: -32.254 Base-Backbone interact. energy: -0.188 local terms energy: -50.188856 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -11.060 flat angles C4'-P-C4' energy: -10.537 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -252.568220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.568220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.568220 (E_RNA) where: Base-Base interactions energy: -164.245 where: short stacking energy: -78.935 Base-Backbone interact. energy: -0.835 local terms energy: -87.488152 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -22.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -236.057889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.057889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.057889 (E_RNA) where: Base-Base interactions energy: -153.456 where: short stacking energy: -69.634 Base-Backbone interact. energy: -0.050 local terms energy: -82.552468 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -22.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -224.959372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.959372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.959372 (E_RNA) where: Base-Base interactions energy: -141.382 where: short stacking energy: -71.403 Base-Backbone interact. energy: -0.125 local terms energy: -83.452485 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -10.428 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: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -225.619263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.619263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.619263 (E_RNA) where: Base-Base interactions energy: -150.554 where: short stacking energy: -67.281 Base-Backbone interact. energy: -0.001 local terms energy: -75.064927 where: bonds (distance) C4'-P energy: -9.617 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -16.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -224.267673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.267673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.267673 (E_RNA) where: Base-Base interactions energy: -147.854 where: short stacking energy: -66.092 Base-Backbone interact. energy: -0.589 local terms energy: -75.824782 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -4.740 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: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -170.020133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.020133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.020133 (E_RNA) where: Base-Base interactions energy: -111.450 where: short stacking energy: -45.260 Base-Backbone interact. energy: -0.100 local terms energy: -58.469875 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -10.311 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -9.789 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: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -174.828413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.828413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.828413 (E_RNA) where: Base-Base interactions energy: -117.135 where: short stacking energy: -58.289 Base-Backbone interact. energy: -0.684 local terms energy: -57.009547 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -8.789 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -12.829 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: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -93.894387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.894387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.894387 (E_RNA) where: Base-Base interactions energy: -35.056 where: short stacking energy: -35.056 Base-Backbone interact. energy: -0.096 local terms energy: -58.742177 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -9.646 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -77.558985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.558985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.558985 (E_RNA) where: Base-Base interactions energy: -34.896 where: short stacking energy: -11.519 Base-Backbone interact. energy: 0.072 local terms energy: -42.735646 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: 4.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -94.832694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.832694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.832694 (E_RNA) where: Base-Base interactions energy: -44.666 where: short stacking energy: -41.262 Base-Backbone interact. energy: -0.299 local terms energy: -49.867926 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -9.148 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -3.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -247.815970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.815970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.815970 (E_RNA) where: Base-Base interactions energy: -161.863 where: short stacking energy: -81.433 Base-Backbone interact. energy: -0.009 local terms energy: -85.943821 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -13.093 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: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -230.871606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.871606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.871606 (E_RNA) where: Base-Base interactions energy: -149.165 where: short stacking energy: -69.834 Base-Backbone interact. energy: -0.087 local terms energy: -81.620377 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -230.575563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.575563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.575563 (E_RNA) where: Base-Base interactions energy: -152.333 where: short stacking energy: -62.256 Base-Backbone interact. energy: -0.134 local terms energy: -78.107852 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -224.518884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.518884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.518884 (E_RNA) where: Base-Base interactions energy: -147.905 where: short stacking energy: -68.097 Base-Backbone interact. energy: -0.916 local terms energy: -75.698207 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -18.810 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: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -206.509782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.509782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.509782 (E_RNA) where: Base-Base interactions energy: -138.301 where: short stacking energy: -56.882 Base-Backbone interact. energy: -0.811 local terms energy: -67.398056 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -14.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -202.565676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.565676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.565676 (E_RNA) where: Base-Base interactions energy: -132.131 where: short stacking energy: -63.894 Base-Backbone interact. energy: 0.021 local terms energy: -70.456108 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -19.598 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: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -166.813741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.813741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.813741 (E_RNA) where: Base-Base interactions energy: -102.582 where: short stacking energy: -57.906 Base-Backbone interact. energy: -0.900 local terms energy: -63.331997 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -14.550 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: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -97.798277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.798277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.798277 (E_RNA) where: Base-Base interactions energy: -46.547 where: short stacking energy: -27.219 Base-Backbone interact. energy: -0.458 local terms energy: -50.793134 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -9.867 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -3.624 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: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -100.170779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.170779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.170779 (E_RNA) where: Base-Base interactions energy: -39.816 where: short stacking energy: -34.269 Base-Backbone interact. energy: 1.090 local terms energy: -61.444154 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -3.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -79.219406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.219406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.219406 (E_RNA) where: Base-Base interactions energy: -33.820 where: short stacking energy: -30.933 Base-Backbone interact. energy: 0.497 local terms energy: -45.896188 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -10.826 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: 0.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -234.477461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.477461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.477461 (E_RNA) where: Base-Base interactions energy: -151.991 where: short stacking energy: -70.646 Base-Backbone interact. energy: -0.000 local terms energy: -82.486686 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -22.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -243.082341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.082341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.082341 (E_RNA) where: Base-Base interactions energy: -162.974 where: short stacking energy: -68.676 Base-Backbone interact. energy: -0.535 local terms energy: -79.573672 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -239.392160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.392160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.392160 (E_RNA) where: Base-Base interactions energy: -160.071 where: short stacking energy: -66.797 Base-Backbone interact. energy: -1.017 local terms energy: -78.303811 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -11.069 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: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -222.651164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.651164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.651164 (E_RNA) where: Base-Base interactions energy: -149.941 where: short stacking energy: -59.430 Base-Backbone interact. energy: 1.837 local terms energy: -74.546956 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -13.894 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: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -212.744984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.744984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.744984 (E_RNA) where: Base-Base interactions energy: -140.654 where: short stacking energy: -62.903 Base-Backbone interact. energy: -0.536 local terms energy: -71.554674 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -183.745930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.745930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.745930 (E_RNA) where: Base-Base interactions energy: -120.276 where: short stacking energy: -50.866 Base-Backbone interact. energy: 0.564 local terms energy: -64.034530 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -14.695 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: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -172.857553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.857553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.857553 (E_RNA) where: Base-Base interactions energy: -112.911 where: short stacking energy: -55.546 Base-Backbone interact. energy: 0.616 local terms energy: -60.562401 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -10.676 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -14.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -100.269486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.269486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.269486 (E_RNA) where: Base-Base interactions energy: -37.387 where: short stacking energy: -33.416 Base-Backbone interact. energy: 0.080 local terms energy: -62.962901 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -11.088 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -8.035 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: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -88.787594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.787594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.787594 (E_RNA) where: Base-Base interactions energy: -35.785 where: short stacking energy: -32.657 Base-Backbone interact. energy: -0.081 local terms energy: -52.921801 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -1.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -76.291197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.291197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.291197 (E_RNA) where: Base-Base interactions energy: -33.852 where: short stacking energy: -33.852 Base-Backbone interact. energy: -0.159 local terms energy: -42.280331 where: bonds (distance) C4'-P energy: -7.577 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -12.006 flat angles P-C4'-P energy: -3.136 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -234.603419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.603419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.603419 (E_RNA) where: Base-Base interactions energy: -150.785 where: short stacking energy: -69.611 Base-Backbone interact. energy: -0.714 local terms energy: -83.104062 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -12.204 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: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -238.716334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.716334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.716334 (E_RNA) where: Base-Base interactions energy: -156.283 where: short stacking energy: -76.731 Base-Backbone interact. energy: -2.465 local terms energy: -79.968355 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -10.679 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -230.100468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.100468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.100468 (E_RNA) where: Base-Base interactions energy: -153.399 where: short stacking energy: -70.395 Base-Backbone interact. energy: -0.545 local terms energy: -76.155939 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -207.475163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.475163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.475163 (E_RNA) where: Base-Base interactions energy: -134.806 where: short stacking energy: -59.433 Base-Backbone interact. energy: -0.612 local terms energy: -72.056743 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -14.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -219.467834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.467834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.467834 (E_RNA) where: Base-Base interactions energy: -138.805 where: short stacking energy: -65.052 Base-Backbone interact. energy: -0.305 local terms energy: -80.357552 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -20.826 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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -190.886147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.886147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.886147 (E_RNA) where: Base-Base interactions energy: -125.661 where: short stacking energy: -55.464 Base-Backbone interact. energy: -0.861 local terms energy: -64.363319 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -13.520 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: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -179.065643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.065643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.065643 (E_RNA) where: Base-Base interactions energy: -117.614 where: short stacking energy: -51.654 Base-Backbone interact. energy: -0.374 local terms energy: -61.078382 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -5.455 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -91.444859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.444859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.444859 (E_RNA) where: Base-Base interactions energy: -34.552 where: short stacking energy: -32.982 Base-Backbone interact. energy: -0.023 local terms energy: -56.869710 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -4.908 tors. eta vs tors. theta energy: -5.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -95.012570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.012570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.012570 (E_RNA) where: Base-Base interactions energy: -37.529 where: short stacking energy: -36.563 Base-Backbone interact. energy: -3.339 local terms energy: -54.143866 where: bonds (distance) C4'-P energy: -9.870 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -9.632 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: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -82.641428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.641428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.641428 (E_RNA) where: Base-Base interactions energy: -45.678 where: short stacking energy: -33.338 Base-Backbone interact. energy: -0.252 local terms energy: -36.710768 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -10.378 flat angles C4'-P-C4' energy: -8.947 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: 2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -250.403677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.403677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.403677 (E_RNA) where: Base-Base interactions energy: -163.339 where: short stacking energy: -75.516 Base-Backbone interact. energy: -0.006 local terms energy: -87.058766 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -230.939369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.939369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.939369 (E_RNA) where: Base-Base interactions energy: -152.701 where: short stacking energy: -75.049 Base-Backbone interact. energy: -0.005 local terms energy: -78.233550 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -8.207 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: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -231.414060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.414060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.414060 (E_RNA) where: Base-Base interactions energy: -155.447 where: short stacking energy: -74.672 Base-Backbone interact. energy: -0.587 local terms energy: -75.380554 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -220.729449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.729449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.729449 (E_RNA) where: Base-Base interactions energy: -152.181 where: short stacking energy: -56.441 Base-Backbone interact. energy: -0.472 local terms energy: -68.076527 where: bonds (distance) C4'-P energy: -10.288 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -17.364 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: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -201.327888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.327888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.327888 (E_RNA) where: Base-Base interactions energy: -132.678 where: short stacking energy: -54.310 Base-Backbone interact. energy: -0.122 local terms energy: -68.528228 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -14.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -214.890678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.890678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.890678 (E_RNA) where: Base-Base interactions energy: -142.213 where: short stacking energy: -64.423 Base-Backbone interact. energy: -0.131 local terms energy: -72.546263 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -16.374 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: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -187.198978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.198978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.198978 (E_RNA) where: Base-Base interactions energy: -115.027 where: short stacking energy: -62.859 Base-Backbone interact. energy: -0.613 local terms energy: -71.559433 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -16.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -97.594751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.594751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.594751 (E_RNA) where: Base-Base interactions energy: -38.093 where: short stacking energy: -22.630 Base-Backbone interact. energy: -0.163 local terms energy: -59.338850 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -2.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -87.387251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.387251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.387251 (E_RNA) where: Base-Base interactions energy: -33.813 where: short stacking energy: -33.813 Base-Backbone interact. energy: -0.208 local terms energy: -53.366815 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -7.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -79.788411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.788411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.788411 (E_RNA) where: Base-Base interactions energy: -35.875 where: short stacking energy: -30.785 Base-Backbone interact. energy: 1.179 local terms energy: -45.092409 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -10.392 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: -0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -243.644683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.644683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.644683 (E_RNA) where: Base-Base interactions energy: -163.437 where: short stacking energy: -70.872 Base-Backbone interact. energy: -0.156 local terms energy: -80.051891 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -225.311984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.311984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.311984 (E_RNA) where: Base-Base interactions energy: -145.996 where: short stacking energy: -68.394 Base-Backbone interact. energy: -0.635 local terms energy: -78.681872 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -19.864 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: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -209.431203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.431203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.431203 (E_RNA) where: Base-Base interactions energy: -136.048 where: short stacking energy: -62.170 Base-Backbone interact. energy: -0.034 local terms energy: -73.348950 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -201.331834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.331834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.331834 (E_RNA) where: Base-Base interactions energy: -139.446 where: short stacking energy: -61.563 Base-Backbone interact. energy: -0.174 local terms energy: -61.711846 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -14.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -223.516254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.516254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.516254 (E_RNA) where: Base-Base interactions energy: -146.871 where: short stacking energy: -61.616 Base-Backbone interact. energy: -0.091 local terms energy: -76.554248 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -16.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -198.310259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.310259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.310259 (E_RNA) where: Base-Base interactions energy: -126.163 where: short stacking energy: -64.925 Base-Backbone interact. energy: -0.032 local terms energy: -72.115673 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -212.032464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.032464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.032464 (E_RNA) where: Base-Base interactions energy: -143.655 where: short stacking energy: -73.620 Base-Backbone interact. energy: 3.427 local terms energy: -71.803941 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -20.259 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: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -95.119320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.119320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.119320 (E_RNA) where: Base-Base interactions energy: -37.831 where: short stacking energy: -37.831 Base-Backbone interact. energy: -0.028 local terms energy: -57.259431 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -11.735 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -8.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -107.357574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.357574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.357574 (E_RNA) where: Base-Base interactions energy: -47.462 where: short stacking energy: -46.649 Base-Backbone interact. energy: -0.231 local terms energy: -59.664788 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -6.900 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: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -84.322551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.322551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.322551 (E_RNA) where: Base-Base interactions energy: -36.535 where: short stacking energy: -36.535 Base-Backbone interact. energy: -0.206 local terms energy: -47.581402 where: bonds (distance) C4'-P energy: -7.946 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -3.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -242.468604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.468604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.468604 (E_RNA) where: Base-Base interactions energy: -170.914 where: short stacking energy: -70.776 Base-Backbone interact. energy: -0.660 local terms energy: -70.894573 where: bonds (distance) C4'-P energy: -8.576 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -18.252 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: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -233.592588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.592588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.592588 (E_RNA) where: Base-Base interactions energy: -145.214 where: short stacking energy: -69.707 Base-Backbone interact. energy: -0.054 local terms energy: -88.325158 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -226.876119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.876119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.876119 (E_RNA) where: Base-Base interactions energy: -150.819 where: short stacking energy: -64.740 Base-Backbone interact. energy: -0.418 local terms energy: -75.638845 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -189.451090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.451090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.451090 (E_RNA) where: Base-Base interactions energy: -117.903 where: short stacking energy: -59.085 Base-Backbone interact. energy: -0.492 local terms energy: -71.056682 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -15.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -224.672715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.672715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.672715 (E_RNA) where: Base-Base interactions energy: -148.238 where: short stacking energy: -68.578 Base-Backbone interact. energy: -0.220 local terms energy: -76.215051 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -195.979868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.979868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.979868 (E_RNA) where: Base-Base interactions energy: -122.542 where: short stacking energy: -62.629 Base-Backbone interact. energy: 0.351 local terms energy: -73.789027 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -15.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -202.698813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.698813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.698813 (E_RNA) where: Base-Base interactions energy: -131.414 where: short stacking energy: -56.851 Base-Backbone interact. energy: -0.486 local terms energy: -70.798938 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -15.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -101.997210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.997210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.997210 (E_RNA) where: Base-Base interactions energy: -44.434 where: short stacking energy: -39.546 Base-Backbone interact. energy: 0.160 local terms energy: -57.722997 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -10.484 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -98.410079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.410079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.410079 (E_RNA) where: Base-Base interactions energy: -48.183 where: short stacking energy: -44.754 Base-Backbone interact. energy: -0.120 local terms energy: -50.107316 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -11.131 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -5.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -86.496354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.496354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.496354 (E_RNA) where: Base-Base interactions energy: -35.966 where: short stacking energy: -35.966 Base-Backbone interact. energy: 0.223 local terms energy: -50.752852 where: bonds (distance) C4'-P energy: -10.902 bonds (distance) P-C4' energy: -12.086 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -5.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -249.859524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.859524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.859524 (E_RNA) where: Base-Base interactions energy: -167.994 where: short stacking energy: -78.130 Base-Backbone interact. energy: -0.934 local terms energy: -80.931364 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -227.290386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.290386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.290386 (E_RNA) where: Base-Base interactions energy: -150.113 where: short stacking energy: -65.871 Base-Backbone interact. energy: -0.639 local terms energy: -76.537712 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -12.560 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: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -217.239827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.239827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.239827 (E_RNA) where: Base-Base interactions energy: -140.302 where: short stacking energy: -64.964 Base-Backbone interact. energy: -0.686 local terms energy: -76.251958 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -12.564 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: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -231.414739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.414739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.414739 (E_RNA) where: Base-Base interactions energy: -150.610 where: short stacking energy: -65.041 Base-Backbone interact. energy: -0.681 local terms energy: -80.124205 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -197.948888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.948888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.948888 (E_RNA) where: Base-Base interactions energy: -125.419 where: short stacking energy: -58.151 Base-Backbone interact. energy: -0.025 local terms energy: -72.505202 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -7.143 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: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -183.018862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.018862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.018862 (E_RNA) where: Base-Base interactions energy: -124.825 where: short stacking energy: -53.058 Base-Backbone interact. energy: -0.190 local terms energy: -58.004669 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -11.312 flat angles C4'-P-C4' energy: -7.459 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -14.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -171.991710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.991710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.991710 (E_RNA) where: Base-Base interactions energy: -114.302 where: short stacking energy: -50.544 Base-Backbone interact. energy: -0.217 local terms energy: -57.472538 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -12.343 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -96.417577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.417577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.417577 (E_RNA) where: Base-Base interactions energy: -39.292 where: short stacking energy: -36.572 Base-Backbone interact. energy: -0.234 local terms energy: -56.891322 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -4.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -91.063376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.063376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.063376 (E_RNA) where: Base-Base interactions energy: -34.917 where: short stacking energy: -34.917 Base-Backbone interact. energy: -0.290 local terms energy: -55.856688 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -76.111781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.111781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.111781 (E_RNA) where: Base-Base interactions energy: -22.422 where: short stacking energy: -20.944 Base-Backbone interact. energy: -0.550 local terms energy: -53.139703 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: 5.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -247.157128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.157128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.157128 (E_RNA) where: Base-Base interactions energy: -169.721 where: short stacking energy: -76.689 Base-Backbone interact. energy: -0.049 local terms energy: -77.386926 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -23.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -231.489843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.489843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.489843 (E_RNA) where: Base-Base interactions energy: -151.635 where: short stacking energy: -70.512 Base-Backbone interact. energy: -0.092 local terms energy: -79.762179 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -231.873807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.873807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.873807 (E_RNA) where: Base-Base interactions energy: -157.984 where: short stacking energy: -70.920 Base-Backbone interact. energy: -0.113 local terms energy: -73.776610 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -9.859 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: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -216.625264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.625264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.625264 (E_RNA) where: Base-Base interactions energy: -143.887 where: short stacking energy: -57.575 Base-Backbone interact. energy: -0.617 local terms energy: -72.120890 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -14.072 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: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -185.479756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.479756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.479756 (E_RNA) where: Base-Base interactions energy: -124.278 where: short stacking energy: -46.074 Base-Backbone interact. energy: 0.589 local terms energy: -61.790712 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -13.692 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: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -196.576289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.576289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.576289 (E_RNA) where: Base-Base interactions energy: -128.073 where: short stacking energy: -62.847 Base-Backbone interact. energy: -0.409 local terms energy: -68.094134 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -154.258196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.258196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.258196 (E_RNA) where: Base-Base interactions energy: -91.880 where: short stacking energy: -47.746 Base-Backbone interact. energy: 0.901 local terms energy: -63.279596 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -8.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -88.846212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.846212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.846212 (E_RNA) where: Base-Base interactions energy: -37.101 where: short stacking energy: -32.923 Base-Backbone interact. energy: 0.070 local terms energy: -51.815867 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -8.318 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -7.838 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: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -91.372166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.372166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.372166 (E_RNA) where: Base-Base interactions energy: -33.525 where: short stacking energy: -31.655 Base-Backbone interact. energy: -0.136 local terms energy: -57.711125 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -89.303904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.303904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.303904 (E_RNA) where: Base-Base interactions energy: -36.803 where: short stacking energy: -36.739 Base-Backbone interact. energy: -0.424 local terms energy: -52.077063 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -1.569 tors. eta vs tors. theta energy: -4.677 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: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -241.841544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.841544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.841544 (E_RNA) where: Base-Base interactions energy: -164.227 where: short stacking energy: -72.701 Base-Backbone interact. energy: -0.336 local terms energy: -77.278902 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -246.998403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.998403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.998403 (E_RNA) where: Base-Base interactions energy: -160.598 where: short stacking energy: -77.845 Base-Backbone interact. energy: -0.038 local terms energy: -86.362098 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -227.422800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.422800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.422800 (E_RNA) where: Base-Base interactions energy: -148.331 where: short stacking energy: -68.539 Base-Backbone interact. energy: -0.580 local terms energy: -78.512136 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -201.598569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.598569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.598569 (E_RNA) where: Base-Base interactions energy: -131.263 where: short stacking energy: -65.038 Base-Backbone interact. energy: -0.101 local terms energy: -70.234618 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -210.097572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.097572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.097572 (E_RNA) where: Base-Base interactions energy: -132.946 where: short stacking energy: -67.355 Base-Backbone interact. energy: -0.958 local terms energy: -76.193639 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -11.894 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -146.961328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.961328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.961328 (E_RNA) where: Base-Base interactions energy: -102.017 where: short stacking energy: -29.443 Base-Backbone interact. energy: -1.171 local terms energy: -43.773169 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -9.163 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -2.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -183.506673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.506673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.506673 (E_RNA) where: Base-Base interactions energy: -122.279 where: short stacking energy: -51.782 Base-Backbone interact. energy: -0.159 local terms energy: -61.068128 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -8.951 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -15.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -100.218701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.218701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.218701 (E_RNA) where: Base-Base interactions energy: -46.702 where: short stacking energy: -39.451 Base-Backbone interact. energy: -0.117 local terms energy: -53.400189 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -2.797 tors. eta vs tors. theta energy: -3.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -95.398630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.398630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.398630 (E_RNA) where: Base-Base interactions energy: -34.734 where: short stacking energy: -34.734 Base-Backbone interact. energy: 2.754 local terms energy: -63.418825 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -3.852 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: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -91.699091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.699091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.699091 (E_RNA) where: Base-Base interactions energy: -40.705 where: short stacking energy: -27.387 Base-Backbone interact. energy: -1.002 local terms energy: -49.991861 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -9.761 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -1.008 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: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -242.876827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.876827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.876827 (E_RNA) where: Base-Base interactions energy: -165.799 where: short stacking energy: -68.771 Base-Backbone interact. energy: -0.082 local terms energy: -76.995771 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -244.287138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.287138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.287138 (E_RNA) where: Base-Base interactions energy: -161.687 where: short stacking energy: -68.827 Base-Backbone interact. energy: -0.016 local terms energy: -82.584675 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -229.113250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.113250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.113250 (E_RNA) where: Base-Base interactions energy: -154.031 where: short stacking energy: -69.490 Base-Backbone interact. energy: -0.560 local terms energy: -74.522471 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -210.654348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.654348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.654348 (E_RNA) where: Base-Base interactions energy: -134.940 where: short stacking energy: -55.341 Base-Backbone interact. energy: -0.789 local terms energy: -74.924832 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -219.869258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.869258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.869258 (E_RNA) where: Base-Base interactions energy: -141.566 where: short stacking energy: -60.322 Base-Backbone interact. energy: -0.304 local terms energy: -77.999983 where: bonds (distance) C4'-P energy: -10.957 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -182.040861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.040861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.040861 (E_RNA) where: Base-Base interactions energy: -111.316 where: short stacking energy: -56.995 Base-Backbone interact. energy: -0.301 local terms energy: -70.423250 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -154.300496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.300496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.300496 (E_RNA) where: Base-Base interactions energy: -94.193 where: short stacking energy: -51.166 Base-Backbone interact. energy: -0.859 local terms energy: -59.248110 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -10.660 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -12.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -87.599317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.599317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.599317 (E_RNA) where: Base-Base interactions energy: -34.042 where: short stacking energy: -33.740 Base-Backbone interact. energy: -0.257 local terms energy: -53.300551 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: 0.423 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -88.795627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.795627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.795627 (E_RNA) where: Base-Base interactions energy: -29.623 where: short stacking energy: -29.623 Base-Backbone interact. energy: -0.168 local terms energy: -59.003981 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -4.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -77.207846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.207846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.207846 (E_RNA) where: Base-Base interactions energy: -28.908 where: short stacking energy: -28.908 Base-Backbone interact. energy: -0.044 local terms energy: -48.255313 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -10.269 flat angles C4'-P-C4' energy: -10.407 flat angles P-C4'-P energy: -10.355 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: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -229.922604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.922604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.922604 (E_RNA) where: Base-Base interactions energy: -147.788 where: short stacking energy: -66.819 Base-Backbone interact. energy: -0.107 local terms energy: -82.027372 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -19.741 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: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -225.690021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.690021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.690021 (E_RNA) where: Base-Base interactions energy: -150.665 where: short stacking energy: -71.710 Base-Backbone interact. energy: -0.047 local terms energy: -74.977371 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -10.836 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -237.716263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.716263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.716263 (E_RNA) where: Base-Base interactions energy: -157.247 where: short stacking energy: -64.638 Base-Backbone interact. energy: -0.185 local terms energy: -80.284255 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -13.346 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: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -231.790101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.790101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.790101 (E_RNA) where: Base-Base interactions energy: -152.234 where: short stacking energy: -66.423 Base-Backbone interact. energy: -0.579 local terms energy: -78.977495 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -217.430128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.430128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.430128 (E_RNA) where: Base-Base interactions energy: -147.183 where: short stacking energy: -69.920 Base-Backbone interact. energy: -0.471 local terms energy: -69.776004 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -19.439 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: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -185.467406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.467406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.467406 (E_RNA) where: Base-Base interactions energy: -107.227 where: short stacking energy: -57.431 Base-Backbone interact. energy: -1.794 local terms energy: -76.446376 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -143.003058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.003058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.003058 (E_RNA) where: Base-Base interactions energy: -80.608 where: short stacking energy: -39.710 Base-Backbone interact. energy: -0.146 local terms energy: -62.248765 where: bonds (distance) C4'-P energy: -9.932 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -9.071 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: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -99.590869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.590869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.590869 (E_RNA) where: Base-Base interactions energy: -43.611 where: short stacking energy: -42.334 Base-Backbone interact. energy: -0.302 local terms energy: -55.677662 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -5.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -85.283190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.283190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.283190 (E_RNA) where: Base-Base interactions energy: -28.472 where: short stacking energy: -27.754 Base-Backbone interact. energy: -0.099 local terms energy: -56.711862 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -7.853 flat angles P-C4'-P energy: -7.668 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: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -78.343147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.343147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.343147 (E_RNA) where: Base-Base interactions energy: -24.581 where: short stacking energy: -23.432 Base-Backbone interact. energy: -0.308 local terms energy: -53.453997 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -2.126 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: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -233.786243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.786243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.786243 (E_RNA) where: Base-Base interactions energy: -151.313 where: short stacking energy: -71.523 Base-Backbone interact. energy: -0.070 local terms energy: -82.402956 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -220.253960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.253960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.253960 (E_RNA) where: Base-Base interactions energy: -145.713 where: short stacking energy: -67.091 Base-Backbone interact. energy: -0.070 local terms energy: -74.470934 where: bonds (distance) C4'-P energy: -10.172 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -243.651309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.651309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.651309 (E_RNA) where: Base-Base interactions energy: -165.622 where: short stacking energy: -68.649 Base-Backbone interact. energy: -0.001 local terms energy: -78.028417 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -225.555149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.555149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.555149 (E_RNA) where: Base-Base interactions energy: -153.128 where: short stacking energy: -61.426 Base-Backbone interact. energy: -0.670 local terms energy: -71.757368 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -16.985 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: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -209.070508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.070508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.070508 (E_RNA) where: Base-Base interactions energy: -137.192 where: short stacking energy: -59.836 Base-Backbone interact. energy: -0.107 local terms energy: -71.772177 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -173.890304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.890304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.890304 (E_RNA) where: Base-Base interactions energy: -114.036 where: short stacking energy: -47.748 Base-Backbone interact. energy: -0.689 local terms energy: -59.165728 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -9.309 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -9.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -155.242397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.242397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.242397 (E_RNA) where: Base-Base interactions energy: -91.236 where: short stacking energy: -53.182 Base-Backbone interact. energy: 0.307 local terms energy: -64.313539 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -8.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -106.865207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.865207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.865207 (E_RNA) where: Base-Base interactions energy: -44.095 where: short stacking energy: -44.095 Base-Backbone interact. energy: -0.009 local terms energy: -62.761766 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -9.165 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -12.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -87.303888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.303888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.303888 (E_RNA) where: Base-Base interactions energy: -29.242 where: short stacking energy: -28.389 Base-Backbone interact. energy: -0.088 local terms energy: -57.973587 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -7.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -78.821157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.821157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.821157 (E_RNA) where: Base-Base interactions energy: -29.920 where: short stacking energy: -29.642 Base-Backbone interact. energy: -0.179 local terms energy: -48.722407 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -11.827 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -2.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -235.301740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.301740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.301740 (E_RNA) where: Base-Base interactions energy: -151.428 where: short stacking energy: -74.641 Base-Backbone interact. energy: -1.129 local terms energy: -82.745671 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -238.215454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.215454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.215454 (E_RNA) where: Base-Base interactions energy: -149.951 where: short stacking energy: -82.060 Base-Backbone interact. energy: -0.010 local terms energy: -88.253933 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -212.437148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.437148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.437148 (E_RNA) where: Base-Base interactions energy: -134.386 where: short stacking energy: -65.938 Base-Backbone interact. energy: -0.019 local terms energy: -78.032510 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -10.744 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: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -235.391642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.391642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.391642 (E_RNA) where: Base-Base interactions energy: -160.365 where: short stacking energy: -67.414 Base-Backbone interact. energy: -0.092 local terms energy: -74.935439 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -230.552360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.552360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.552360 (E_RNA) where: Base-Base interactions energy: -149.287 where: short stacking energy: -67.695 Base-Backbone interact. energy: -0.570 local terms energy: -80.695828 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -197.769991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.769991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.769991 (E_RNA) where: Base-Base interactions energy: -116.516 where: short stacking energy: -57.629 Base-Backbone interact. energy: -0.112 local terms energy: -81.141989 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -11.825 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: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -168.251500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.251500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.251500 (E_RNA) where: Base-Base interactions energy: -105.218 where: short stacking energy: -50.775 Base-Backbone interact. energy: -0.034 local terms energy: -63.000212 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -14.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -96.493739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.493739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.493739 (E_RNA) where: Base-Base interactions energy: -47.131 where: short stacking energy: -43.717 Base-Backbone interact. energy: -0.456 local terms energy: -48.905970 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -4.810 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: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -84.589658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.589658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.589658 (E_RNA) where: Base-Base interactions energy: -33.340 where: short stacking energy: -33.302 Base-Backbone interact. energy: -0.022 local terms energy: -51.227487 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -10.866 flat angles P-C4'-P energy: -3.317 tors. eta vs tors. theta energy: -9.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -78.996410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.996410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.996410 (E_RNA) where: Base-Base interactions energy: -27.219 where: short stacking energy: -25.558 Base-Backbone interact. energy: -0.320 local terms energy: -51.456994 where: bonds (distance) C4'-P energy: -9.913 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -2.618 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: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -235.312075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.312075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.312075 (E_RNA) where: Base-Base interactions energy: -154.318 where: short stacking energy: -75.441 Base-Backbone interact. energy: -0.484 local terms energy: -80.510453 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -20.420 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: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -231.589930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.589930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.589930 (E_RNA) where: Base-Base interactions energy: -155.974 where: short stacking energy: -76.835 Base-Backbone interact. energy: -0.527 local terms energy: -75.088789 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -233.604479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.604479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.604479 (E_RNA) where: Base-Base interactions energy: -155.094 where: short stacking energy: -70.048 Base-Backbone interact. energy: -0.011 local terms energy: -78.499662 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -20.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -226.533387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.533387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.533387 (E_RNA) where: Base-Base interactions energy: -146.032 where: short stacking energy: -63.740 Base-Backbone interact. energy: -0.180 local terms energy: -80.321635 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -193.172079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.172079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.172079 (E_RNA) where: Base-Base interactions energy: -124.480 where: short stacking energy: -65.822 Base-Backbone interact. energy: -0.297 local terms energy: -68.395664 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -11.714 flat angles P-C4'-P energy: -8.883 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: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -190.521511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.521511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.521511 (E_RNA) where: Base-Base interactions energy: -124.396 where: short stacking energy: -46.754 Base-Backbone interact. energy: -0.682 local terms energy: -65.443499 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -167.835335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.835335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.835335 (E_RNA) where: Base-Base interactions energy: -104.276 where: short stacking energy: -46.347 Base-Backbone interact. energy: -0.202 local terms energy: -63.356923 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -11.449 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: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -93.549050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.549050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.549050 (E_RNA) where: Base-Base interactions energy: -30.073 where: short stacking energy: -30.073 Base-Backbone interact. energy: -0.001 local terms energy: -63.475292 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -82.955686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.955686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.955686 (E_RNA) where: Base-Base interactions energy: -37.449 where: short stacking energy: -36.320 Base-Backbone interact. energy: -0.341 local terms energy: -45.165717 where: bonds (distance) C4'-P energy: -11.331 bonds (distance) P-C4' energy: -6.701 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -91.126911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.126911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.126911 (E_RNA) where: Base-Base interactions energy: -40.430 where: short stacking energy: -32.265 Base-Backbone interact. energy: -0.341 local terms energy: -50.356234 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -9.367 flat angles P-C4'-P energy: -8.874 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: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -230.692978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.692978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.692978 (E_RNA) where: Base-Base interactions energy: -151.109 where: short stacking energy: -70.574 Base-Backbone interact. energy: -0.186 local terms energy: -79.397452 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -21.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -239.607570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.607570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.607570 (E_RNA) where: Base-Base interactions energy: -154.184 where: short stacking energy: -73.717 Base-Backbone interact. energy: -0.361 local terms energy: -85.062432 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -22.611 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: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -228.376171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.376171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.376171 (E_RNA) where: Base-Base interactions energy: -155.790 where: short stacking energy: -73.344 Base-Backbone interact. energy: -0.090 local terms energy: -72.496086 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -8.052 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: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -235.203977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.203977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.203977 (E_RNA) where: Base-Base interactions energy: -155.456 where: short stacking energy: -74.924 Base-Backbone interact. energy: -0.185 local terms energy: -79.562861 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -223.372033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.372033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.372033 (E_RNA) where: Base-Base interactions energy: -145.527 where: short stacking energy: -67.947 Base-Backbone interact. energy: -0.947 local terms energy: -76.897905 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -179.884711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.884711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.884711 (E_RNA) where: Base-Base interactions energy: -116.005 where: short stacking energy: -52.976 Base-Backbone interact. energy: -0.312 local terms energy: -63.568366 where: bonds (distance) C4'-P energy: -10.073 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -12.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -167.352401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.352401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.352401 (E_RNA) where: Base-Base interactions energy: -97.921 where: short stacking energy: -52.565 Base-Backbone interact. energy: -0.366 local terms energy: -69.065146 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -11.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -86.420474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.420474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.420474 (E_RNA) where: Base-Base interactions energy: -30.218 where: short stacking energy: -26.766 Base-Backbone interact. energy: -0.047 local terms energy: -56.155107 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -4.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -99.359490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.359490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.359490 (E_RNA) where: Base-Base interactions energy: -50.543 where: short stacking energy: -30.169 Base-Backbone interact. energy: -0.252 local terms energy: -48.563658 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: 0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -74.508821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.508821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.508821 (E_RNA) where: Base-Base interactions energy: -22.569 where: short stacking energy: -22.569 Base-Backbone interact. energy: -0.228 local terms energy: -51.711573 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -10.114 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -234.920072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.920072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.920072 (E_RNA) where: Base-Base interactions energy: -154.818 where: short stacking energy: -72.891 Base-Backbone interact. energy: -0.067 local terms energy: -80.035743 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -7.709 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: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -215.943104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.943104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.943104 (E_RNA) where: Base-Base interactions energy: -142.170 where: short stacking energy: -70.533 Base-Backbone interact. energy: -0.243 local terms energy: -73.529840 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -18.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -231.203072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.203072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.203072 (E_RNA) where: Base-Base interactions energy: -151.847 where: short stacking energy: -69.213 Base-Backbone interact. energy: -0.249 local terms energy: -79.106919 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -17.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -227.857046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.857046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.857046 (E_RNA) where: Base-Base interactions energy: -152.252 where: short stacking energy: -65.131 Base-Backbone interact. energy: -0.597 local terms energy: -75.008155 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -10.521 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: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -202.314358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.314358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.314358 (E_RNA) where: Base-Base interactions energy: -144.890 where: short stacking energy: -62.716 Base-Backbone interact. energy: -0.011 local terms energy: -57.412838 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -11.285 flat angles C4'-P-C4' energy: -11.686 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -15.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -185.082884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.082884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.082884 (E_RNA) where: Base-Base interactions energy: -117.591 where: short stacking energy: -57.857 Base-Backbone interact. energy: -0.005 local terms energy: -67.486372 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -11.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -181.989898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.989898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.989898 (E_RNA) where: Base-Base interactions energy: -122.734 where: short stacking energy: -53.406 Base-Backbone interact. energy: -0.507 local terms energy: -58.749546 where: bonds (distance) C4'-P energy: -9.025 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -9.608 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -86.247260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.247260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.247260 (E_RNA) where: Base-Base interactions energy: -35.151 where: short stacking energy: -33.088 Base-Backbone interact. energy: -0.041 local terms energy: -51.055060 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -12.245 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -86.556747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.556747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.556747 (E_RNA) where: Base-Base interactions energy: -38.673 where: short stacking energy: -33.209 Base-Backbone interact. energy: -0.333 local terms energy: -47.550775 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -76.845675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.845675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.845675 (E_RNA) where: Base-Base interactions energy: -30.386 where: short stacking energy: -25.395 Base-Backbone interact. energy: -0.019 local terms energy: -46.439711 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -9.419 flat angles P-C4'-P energy: -2.093 tors. eta vs tors. theta energy: -2.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -229.328652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.328652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.328652 (E_RNA) where: Base-Base interactions energy: -145.247 where: short stacking energy: -66.285 Base-Backbone interact. energy: -0.631 local terms energy: -83.450587 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -10.137 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: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -240.532562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.532562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.532562 (E_RNA) where: Base-Base interactions energy: -158.780 where: short stacking energy: -63.996 Base-Backbone interact. energy: -0.087 local terms energy: -81.665877 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -10.745 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: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -210.405891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.405891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.405891 (E_RNA) where: Base-Base interactions energy: -139.540 where: short stacking energy: -65.107 Base-Backbone interact. energy: -0.010 local terms energy: -70.855921 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -10.717 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -17.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -221.768073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.768073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.768073 (E_RNA) where: Base-Base interactions energy: -143.525 where: short stacking energy: -69.814 Base-Backbone interact. energy: -0.166 local terms energy: -78.077378 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -214.115648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.115648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.115648 (E_RNA) where: Base-Base interactions energy: -139.985 where: short stacking energy: -65.056 Base-Backbone interact. energy: -0.036 local terms energy: -74.094780 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -192.125814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.125814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.125814 (E_RNA) where: Base-Base interactions energy: -123.916 where: short stacking energy: -56.802 Base-Backbone interact. energy: -0.482 local terms energy: -67.728006 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -11.069 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: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -181.241981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.241981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.241981 (E_RNA) where: Base-Base interactions energy: -119.542 where: short stacking energy: -55.314 Base-Backbone interact. energy: 0.180 local terms energy: -61.879826 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -11.264 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -12.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -98.601005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.601005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.601005 (E_RNA) where: Base-Base interactions energy: -41.898 where: short stacking energy: -41.898 Base-Backbone interact. energy: -0.111 local terms energy: -56.591721 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -9.445 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -80.630600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.630600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.630600 (E_RNA) where: Base-Base interactions energy: -31.674 where: short stacking energy: -19.664 Base-Backbone interact. energy: -0.505 local terms energy: -48.450893 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: 6.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -95.169778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.169778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.169778 (E_RNA) where: Base-Base interactions energy: -42.807 where: short stacking energy: -42.807 Base-Backbone interact. energy: -0.165 local terms energy: -52.197994 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -6.908 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: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -250.761435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.761435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.761435 (E_RNA) where: Base-Base interactions energy: -168.565 where: short stacking energy: -76.436 Base-Backbone interact. energy: -0.633 local terms energy: -81.563023 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -227.605264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.605264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.605264 (E_RNA) where: Base-Base interactions energy: -151.503 where: short stacking energy: -73.399 Base-Backbone interact. energy: -0.121 local terms energy: -75.981353 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -21.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -234.984391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.984391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.984391 (E_RNA) where: Base-Base interactions energy: -158.356 where: short stacking energy: -70.536 Base-Backbone interact. energy: -0.084 local terms energy: -76.543851 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -18.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -216.858539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.858539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.858539 (E_RNA) where: Base-Base interactions energy: -136.172 where: short stacking energy: -71.164 Base-Backbone interact. energy: -0.335 local terms energy: -80.351541 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -226.154987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.154987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.154987 (E_RNA) where: Base-Base interactions energy: -151.720 where: short stacking energy: -70.650 Base-Backbone interact. energy: -0.604 local terms energy: -73.831386 where: bonds (distance) C4'-P energy: -9.767 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -20.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -190.951619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.951619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.951619 (E_RNA) where: Base-Base interactions energy: -124.438 where: short stacking energy: -59.771 Base-Backbone interact. energy: -0.006 local terms energy: -66.507567 where: bonds (distance) C4'-P energy: -9.434 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -15.763 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: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -188.799863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.799863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.799863 (E_RNA) where: Base-Base interactions energy: -126.703 where: short stacking energy: -57.256 Base-Backbone interact. energy: -0.408 local terms energy: -61.688255 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -9.977 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -107.796727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.796727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.796727 (E_RNA) where: Base-Base interactions energy: -45.670 where: short stacking energy: -41.411 Base-Backbone interact. energy: -0.704 local terms energy: -61.422796 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -11.794 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -9.560 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: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -84.125470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.125470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.125470 (E_RNA) where: Base-Base interactions energy: -29.780 where: short stacking energy: -27.969 Base-Backbone interact. energy: -0.536 local terms energy: -53.809976 where: bonds (distance) C4'-P energy: -6.038 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -88.971520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.971520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.971520 (E_RNA) where: Base-Base interactions energy: -42.239 where: short stacking energy: -36.496 Base-Backbone interact. energy: -0.164 local terms energy: -46.568450 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -6.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -238.338332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.338332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.338332 (E_RNA) where: Base-Base interactions energy: -161.806 where: short stacking energy: -66.524 Base-Backbone interact. energy: -0.107 local terms energy: -76.425485 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -8.503 flat angles P-C4'-P energy: -12.159 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: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -234.063849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.063849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.063849 (E_RNA) where: Base-Base interactions energy: -158.587 where: short stacking energy: -65.820 Base-Backbone interact. energy: -0.019 local terms energy: -75.457684 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -15.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -216.498917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.498917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.498917 (E_RNA) where: Base-Base interactions energy: -147.919 where: short stacking energy: -62.822 Base-Backbone interact. energy: 0.054 local terms energy: -68.633944 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -16.164 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: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -232.833321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.833321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.833321 (E_RNA) where: Base-Base interactions energy: -158.099 where: short stacking energy: -60.335 Base-Backbone interact. energy: -0.006 local terms energy: -74.728645 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -4.302 tors. eta vs tors. theta energy: -21.887 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: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -208.432259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.432259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.432259 (E_RNA) where: Base-Base interactions energy: -136.881 where: short stacking energy: -65.076 Base-Backbone interact. energy: -0.267 local terms energy: -71.284758 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -19.630 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: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -214.977642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.977642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.977642 (E_RNA) where: Base-Base interactions energy: -152.871 where: short stacking energy: -68.039 Base-Backbone interact. energy: -0.009 local terms energy: -62.097640 where: bonds (distance) C4'-P energy: -7.912 bonds (distance) P-C4' energy: -12.188 flat angles C4'-P-C4' energy: -10.488 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -171.599793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.599793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.599793 (E_RNA) where: Base-Base interactions energy: -109.970 where: short stacking energy: -55.736 Base-Backbone interact. energy: -0.001 local terms energy: -61.629031 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -8.594 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: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -93.734100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.734100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.734100 (E_RNA) where: Base-Base interactions energy: -31.824 where: short stacking energy: -28.435 Base-Backbone interact. energy: -0.033 local terms energy: -61.876554 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -7.530 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: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -86.441948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.441948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.441948 (E_RNA) where: Base-Base interactions energy: -41.209 where: short stacking energy: -12.688 Base-Backbone interact. energy: 2.664 local terms energy: -47.897408 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -10.580 flat angles P-C4'-P energy: -6.107 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: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -89.979216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.979216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.979216 (E_RNA) where: Base-Base interactions energy: -28.696 where: short stacking energy: -28.696 Base-Backbone interact. energy: -0.058 local terms energy: -61.225062 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -244.527240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.527240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.527240 (E_RNA) where: Base-Base interactions energy: -157.220 where: short stacking energy: -68.697 Base-Backbone interact. energy: -0.918 local terms energy: -86.389325 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -236.290180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.290180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.290180 (E_RNA) where: Base-Base interactions energy: -153.674 where: short stacking energy: -59.939 Base-Backbone interact. energy: -0.562 local terms energy: -82.054512 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -241.505398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.505398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.505398 (E_RNA) where: Base-Base interactions energy: -159.152 where: short stacking energy: -63.977 Base-Backbone interact. energy: -0.449 local terms energy: -81.904449 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -19.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -218.438738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.438738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.438738 (E_RNA) where: Base-Base interactions energy: -142.543 where: short stacking energy: -62.103 Base-Backbone interact. energy: -0.075 local terms energy: -75.820748 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -226.480814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.480814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.480814 (E_RNA) where: Base-Base interactions energy: -144.837 where: short stacking energy: -64.398 Base-Backbone interact. energy: -0.188 local terms energy: -81.455954 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -9.266 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: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -182.431128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.431128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.431128 (E_RNA) where: Base-Base interactions energy: -116.090 where: short stacking energy: -57.853 Base-Backbone interact. energy: 1.446 local terms energy: -67.787305 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -11.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -178.785069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.785069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.785069 (E_RNA) where: Base-Base interactions energy: -110.017 where: short stacking energy: -58.848 Base-Backbone interact. energy: -0.330 local terms energy: -68.437777 where: bonds (distance) C4'-P energy: -7.077 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -91.102719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.102719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.102719 (E_RNA) where: Base-Base interactions energy: -50.025 where: short stacking energy: -33.255 Base-Backbone interact. energy: -0.247 local terms energy: -40.830510 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -4.730 tors. eta vs tors. theta energy: -0.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -91.746799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.746799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.746799 (E_RNA) where: Base-Base interactions energy: -38.521 where: short stacking energy: -32.664 Base-Backbone interact. energy: -0.329 local terms energy: -52.896823 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -11.535 flat angles P-C4'-P energy: -9.126 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: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -80.631031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.631031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.631031 (E_RNA) where: Base-Base interactions energy: -32.858 where: short stacking energy: -26.066 Base-Backbone interact. energy: -0.131 local terms energy: -47.642567 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: 0.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -246.784045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.784045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.784045 (E_RNA) where: Base-Base interactions energy: -168.936 where: short stacking energy: -80.041 Base-Backbone interact. energy: -0.600 local terms energy: -77.248078 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -237.890492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.890492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.890492 (E_RNA) where: Base-Base interactions energy: -158.302 where: short stacking energy: -70.559 Base-Backbone interact. energy: -0.159 local terms energy: -79.428772 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -235.986762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.986762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.986762 (E_RNA) where: Base-Base interactions energy: -156.260 where: short stacking energy: -71.965 Base-Backbone interact. energy: -0.118 local terms energy: -79.608360 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -11.578 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: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -230.713616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.713616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.713616 (E_RNA) where: Base-Base interactions energy: -145.651 where: short stacking energy: -67.850 Base-Backbone interact. energy: -0.061 local terms energy: -85.001195 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -10.841 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: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -214.215102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.215102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.215102 (E_RNA) where: Base-Base interactions energy: -140.262 where: short stacking energy: -62.850 Base-Backbone interact. energy: -0.800 local terms energy: -73.153486 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -17.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -175.543267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.543267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.543267 (E_RNA) where: Base-Base interactions energy: -116.213 where: short stacking energy: -60.280 Base-Backbone interact. energy: -0.050 local terms energy: -59.280021 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -16.524 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: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -175.710744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.710744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.710744 (E_RNA) where: Base-Base interactions energy: -120.232 where: short stacking energy: -50.957 Base-Backbone interact. energy: -0.941 local terms energy: -54.537282 where: bonds (distance) C4'-P energy: -10.450 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -10.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -108.760943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.760943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.760943 (E_RNA) where: Base-Base interactions energy: -41.994 where: short stacking energy: -39.549 Base-Backbone interact. energy: -0.005 local terms energy: -66.762076 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -10.835 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -87.629609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.629609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.629609 (E_RNA) where: Base-Base interactions energy: -34.026 where: short stacking energy: -23.798 Base-Backbone interact. energy: -0.219 local terms energy: -53.384354 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -11.037 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -80.150689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.150689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.150689 (E_RNA) where: Base-Base interactions energy: -35.241 where: short stacking energy: -26.383 Base-Backbone interact. energy: -0.093 local terms energy: -44.816806 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -10.705 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: 0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -245.934162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.934162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.934162 (E_RNA) where: Base-Base interactions energy: -166.393 where: short stacking energy: -66.030 Base-Backbone interact. energy: -0.115 local terms energy: -79.426649 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -17.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -236.539574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.539574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.539574 (E_RNA) where: Base-Base interactions energy: -153.953 where: short stacking energy: -74.090 Base-Backbone interact. energy: -0.017 local terms energy: -82.569528 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -227.172777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.172777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.172777 (E_RNA) where: Base-Base interactions energy: -144.599 where: short stacking energy: -68.057 Base-Backbone interact. energy: -0.819 local terms energy: -81.755287 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -229.270336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.270336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.270336 (E_RNA) where: Base-Base interactions energy: -158.565 where: short stacking energy: -70.254 Base-Backbone interact. energy: -0.913 local terms energy: -69.792517 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -19.500 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: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -228.104972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.104972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.104972 (E_RNA) where: Base-Base interactions energy: -153.377 where: short stacking energy: -66.270 Base-Backbone interact. energy: -0.073 local terms energy: -74.654600 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -197.411419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.411419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.411419 (E_RNA) where: Base-Base interactions energy: -128.826 where: short stacking energy: -63.015 Base-Backbone interact. energy: -0.472 local terms energy: -68.113469 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -11.177 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -15.520 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: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -190.544319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.544319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.544319 (E_RNA) where: Base-Base interactions energy: -130.315 where: short stacking energy: -52.677 Base-Backbone interact. energy: -0.129 local terms energy: -60.100977 where: bonds (distance) C4'-P energy: -8.284 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -91.911763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.911763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.911763 (E_RNA) where: Base-Base interactions energy: -44.731 where: short stacking energy: -39.051 Base-Backbone interact. energy: -0.113 local terms energy: -47.067921 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -10.462 flat angles P-C4'-P energy: -3.577 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: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -98.231412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.231412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.231412 (E_RNA) where: Base-Base interactions energy: -39.421 where: short stacking energy: -35.135 Base-Backbone interact. energy: -0.173 local terms energy: -58.638070 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -1.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -102.712764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.712764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.712764 (E_RNA) where: Base-Base interactions energy: -44.027 where: short stacking energy: -31.973 Base-Backbone interact. energy: -0.144 local terms energy: -58.541533 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -8.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -245.190772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.190772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.190772 (E_RNA) where: Base-Base interactions energy: -165.767 where: short stacking energy: -67.645 Base-Backbone interact. energy: -0.009 local terms energy: -79.414852 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -226.649921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.649921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.649921 (E_RNA) where: Base-Base interactions energy: -150.130 where: short stacking energy: -69.948 Base-Backbone interact. energy: -0.011 local terms energy: -76.509283 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -232.186231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.186231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.186231 (E_RNA) where: Base-Base interactions energy: -154.259 where: short stacking energy: -68.248 Base-Backbone interact. energy: 1.574 local terms energy: -79.500310 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -18.952 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: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -217.612647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.612647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.612647 (E_RNA) where: Base-Base interactions energy: -146.547 where: short stacking energy: -66.792 Base-Backbone interact. energy: -0.083 local terms energy: -70.982393 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -217.213890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.213890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.213890 (E_RNA) where: Base-Base interactions energy: -149.625 where: short stacking energy: -66.478 Base-Backbone interact. energy: -0.012 local terms energy: -67.576287 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -5.305 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: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -203.787746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.787746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.787746 (E_RNA) where: Base-Base interactions energy: -135.881 where: short stacking energy: -64.931 Base-Backbone interact. energy: 0.567 local terms energy: -68.473908 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -14.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -177.392803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.392803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.392803 (E_RNA) where: Base-Base interactions energy: -117.511 where: short stacking energy: -58.011 Base-Backbone interact. energy: -0.147 local terms energy: -59.734693 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -10.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -92.492554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.492554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.492554 (E_RNA) where: Base-Base interactions energy: -30.657 where: short stacking energy: -30.657 Base-Backbone interact. energy: -0.243 local terms energy: -61.592521 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -9.708 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: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -82.789682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.789682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.789682 (E_RNA) where: Base-Base interactions energy: -34.219 where: short stacking energy: -34.919 Base-Backbone interact. energy: -0.024 local terms energy: -48.546659 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -11.241 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -5.554 tors. eta vs tors. theta energy: -0.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -86.992827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.992827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.992827 (E_RNA) where: Base-Base interactions energy: -41.039 where: short stacking energy: -31.020 Base-Backbone interact. energy: -1.031 local terms energy: -44.923368 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -4.292 tors. eta vs tors. theta energy: 2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -238.394424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.394424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.394424 (E_RNA) where: Base-Base interactions energy: -166.697 where: short stacking energy: -68.190 Base-Backbone interact. energy: -0.636 local terms energy: -71.061625 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -233.389329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.389329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.389329 (E_RNA) where: Base-Base interactions energy: -155.648 where: short stacking energy: -76.808 Base-Backbone interact. energy: -0.073 local terms energy: -77.667940 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -10.512 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: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -232.305334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.305334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.305334 (E_RNA) where: Base-Base interactions energy: -153.715 where: short stacking energy: -67.341 Base-Backbone interact. energy: -0.050 local terms energy: -78.539971 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -235.623048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.623048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.623048 (E_RNA) where: Base-Base interactions energy: -155.338 where: short stacking energy: -70.210 Base-Backbone interact. energy: -0.039 local terms energy: -80.246326 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -228.376691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.376691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.376691 (E_RNA) where: Base-Base interactions energy: -145.920 where: short stacking energy: -64.958 Base-Backbone interact. energy: -0.012 local terms energy: -82.444581 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -19.256 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: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -187.948708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.948708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.948708 (E_RNA) where: Base-Base interactions energy: -118.587 where: short stacking energy: -51.469 Base-Backbone interact. energy: -0.666 local terms energy: -68.695729 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -11.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -195.866125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.866125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.866125 (E_RNA) where: Base-Base interactions energy: -128.309 where: short stacking energy: -60.054 Base-Backbone interact. energy: -0.161 local terms energy: -67.395599 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -13.128 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: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -87.359501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.359501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.359501 (E_RNA) where: Base-Base interactions energy: -40.788 where: short stacking energy: -24.128 Base-Backbone interact. energy: -0.290 local terms energy: -46.280689 where: bonds (distance) C4'-P energy: -9.217 bonds (distance) P-C4' energy: -11.312 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -80.736596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.736596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.736596 (E_RNA) where: Base-Base interactions energy: -37.201 where: short stacking energy: -30.528 Base-Backbone interact. energy: -0.089 local terms energy: -43.446518 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -10.007 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: 3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -90.514557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.514557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.514557 (E_RNA) where: Base-Base interactions energy: -41.007 where: short stacking energy: -39.807 Base-Backbone interact. energy: -1.436 local terms energy: -48.071739 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -3.972 tors. eta vs tors. theta energy: -3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -229.526723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.526723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.526723 (E_RNA) where: Base-Base interactions energy: -154.864 where: short stacking energy: -67.819 Base-Backbone interact. energy: 0.387 local terms energy: -75.049820 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -242.656639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.656639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.656639 (E_RNA) where: Base-Base interactions energy: -165.082 where: short stacking energy: -67.364 Base-Backbone interact. energy: -0.068 local terms energy: -77.506011 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -18.891 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: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -223.191873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.191873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.191873 (E_RNA) where: Base-Base interactions energy: -146.067 where: short stacking energy: -66.898 Base-Backbone interact. energy: -0.260 local terms energy: -76.865077 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -16.913 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: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -218.522486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.522486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.522486 (E_RNA) where: Base-Base interactions energy: -146.159 where: short stacking energy: -63.293 Base-Backbone interact. energy: -0.009 local terms energy: -72.354644 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -217.758264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.758264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.758264 (E_RNA) where: Base-Base interactions energy: -146.587 where: short stacking energy: -67.312 Base-Backbone interact. energy: -0.074 local terms energy: -71.096751 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -198.957624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.957624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.957624 (E_RNA) where: Base-Base interactions energy: -138.207 where: short stacking energy: -65.436 Base-Backbone interact. energy: -0.300 local terms energy: -60.450361 where: bonds (distance) C4'-P energy: -11.045 bonds (distance) P-C4' energy: -11.470 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -14.900 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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -186.648284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.648284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.648284 (E_RNA) where: Base-Base interactions energy: -129.317 where: short stacking energy: -54.200 Base-Backbone interact. energy: -0.130 local terms energy: -57.201020 where: bonds (distance) C4'-P energy: -11.078 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -10.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -105.717241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.717241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.717241 (E_RNA) where: Base-Base interactions energy: -48.359 where: short stacking energy: -41.491 Base-Backbone interact. energy: -0.128 local terms energy: -57.229931 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -77.517317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.517317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.517317 (E_RNA) where: Base-Base interactions energy: -23.901 where: short stacking energy: -12.243 Base-Backbone interact. energy: -0.204 local terms energy: -53.412650 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -0.638 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: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -83.528437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.528437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.528437 (E_RNA) where: Base-Base interactions energy: -34.524 where: short stacking energy: -26.995 Base-Backbone interact. energy: -0.012 local terms energy: -48.991960 where: bonds (distance) C4'-P energy: -9.171 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -3.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -234.545714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.545714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.545714 (E_RNA) where: Base-Base interactions energy: -158.524 where: short stacking energy: -68.361 Base-Backbone interact. energy: -0.077 local terms energy: -75.944260 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -19.357 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: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -235.789849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.789849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.789849 (E_RNA) where: Base-Base interactions energy: -152.932 where: short stacking energy: -76.243 Base-Backbone interact. energy: -0.358 local terms energy: -82.500494 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -22.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -218.724245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.724245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.724245 (E_RNA) where: Base-Base interactions energy: -143.023 where: short stacking energy: -57.626 Base-Backbone interact. energy: -0.090 local terms energy: -75.611629 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -16.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -224.428237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.428237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.428237 (E_RNA) where: Base-Base interactions energy: -142.763 where: short stacking energy: -69.653 Base-Backbone interact. energy: -0.610 local terms energy: -81.054485 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -229.316311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.316311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.316311 (E_RNA) where: Base-Base interactions energy: -146.642 where: short stacking energy: -72.407 Base-Backbone interact. energy: -0.013 local terms energy: -82.661241 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -200.887156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.887156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.887156 (E_RNA) where: Base-Base interactions energy: -119.233 where: short stacking energy: -56.408 Base-Backbone interact. energy: -0.267 local terms energy: -81.387758 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -108.089807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.089807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.089807 (E_RNA) where: Base-Base interactions energy: -44.118 where: short stacking energy: -44.818 Base-Backbone interact. energy: -0.009 local terms energy: -63.963366 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -10.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -160.838984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.838984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.838984 (E_RNA) where: Base-Base interactions energy: -106.746 where: short stacking energy: -34.964 Base-Backbone interact. energy: -0.187 local terms energy: -53.906660 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -12.359 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -9.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -98.682009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.682009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.682009 (E_RNA) where: Base-Base interactions energy: -34.447 where: short stacking energy: -34.447 Base-Backbone interact. energy: -0.189 local terms energy: -64.046284 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -13.866 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -77.567526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.567526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.567526 (E_RNA) where: Base-Base interactions energy: -32.216 where: short stacking energy: -28.132 Base-Backbone interact. energy: -0.273 local terms energy: -45.079179 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -8.825 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -245.448698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.448698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.448698 (E_RNA) where: Base-Base interactions energy: -163.320 where: short stacking energy: -73.150 Base-Backbone interact. energy: -0.059 local terms energy: -82.069129 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -231.264295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.264295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.264295 (E_RNA) where: Base-Base interactions energy: -149.503 where: short stacking energy: -78.885 Base-Backbone interact. energy: -0.045 local terms energy: -81.715975 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -212.052041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.052041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.052041 (E_RNA) where: Base-Base interactions energy: -131.526 where: short stacking energy: -58.477 Base-Backbone interact. energy: -2.044 local terms energy: -78.482079 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -19.506 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: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -226.231073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.231073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.231073 (E_RNA) where: Base-Base interactions energy: -145.844 where: short stacking energy: -69.197 Base-Backbone interact. energy: -0.653 local terms energy: -79.733866 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -216.721845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.721845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.721845 (E_RNA) where: Base-Base interactions energy: -142.703 where: short stacking energy: -67.235 Base-Backbone interact. energy: -0.114 local terms energy: -73.904930 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -12.392 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: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -211.327089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.327089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.327089 (E_RNA) where: Base-Base interactions energy: -138.785 where: short stacking energy: -65.838 Base-Backbone interact. energy: -0.565 local terms energy: -71.977042 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -92.030813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.030813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.030813 (E_RNA) where: Base-Base interactions energy: -38.256 where: short stacking energy: -33.809 Base-Backbone interact. energy: -0.235 local terms energy: -53.540242 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -1.445 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: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -88.854886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.854886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.854886 (E_RNA) where: Base-Base interactions energy: -40.350 where: short stacking energy: -35.204 Base-Backbone interact. energy: -0.170 local terms energy: -48.335020 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -9.770 flat angles C4'-P-C4' energy: -10.946 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -5.297 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: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -140.102027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.102027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.102027 (E_RNA) where: Base-Base interactions energy: -91.020 where: short stacking energy: -44.672 Base-Backbone interact. energy: -0.030 local terms energy: -49.051979 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -11.452 flat angles C4'-P-C4' energy: -10.301 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -93.019590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.019590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.019590 (E_RNA) where: Base-Base interactions energy: -28.427 where: short stacking energy: -28.172 Base-Backbone interact. energy: -0.339 local terms energy: -64.253270 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -11.102 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -6.908 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: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -238.511678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.511678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.511678 (E_RNA) where: Base-Base interactions energy: -157.135 where: short stacking energy: -68.621 Base-Backbone interact. energy: -0.033 local terms energy: -81.343623 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -24.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -227.449295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.449295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.449295 (E_RNA) where: Base-Base interactions energy: -157.419 where: short stacking energy: -71.909 Base-Backbone interact. energy: 0.381 local terms energy: -70.411325 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -11.075 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -224.409381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.409381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.409381 (E_RNA) where: Base-Base interactions energy: -152.710 where: short stacking energy: -63.179 Base-Backbone interact. energy: -0.269 local terms energy: -71.430342 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -15.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -221.431037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.431037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.431037 (E_RNA) where: Base-Base interactions energy: -147.096 where: short stacking energy: -60.833 Base-Backbone interact. energy: -0.153 local terms energy: -74.181797 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -208.366224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.366224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.366224 (E_RNA) where: Base-Base interactions energy: -138.826 where: short stacking energy: -59.157 Base-Backbone interact. energy: -0.192 local terms energy: -69.348264 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -13.446 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -9.754 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: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -196.380430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.380430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.380430 (E_RNA) where: Base-Base interactions energy: -123.927 where: short stacking energy: -57.103 Base-Backbone interact. energy: -0.024 local terms energy: -72.428924 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -111.602748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.602748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.602748 (E_RNA) where: Base-Base interactions energy: -51.156 where: short stacking energy: -50.291 Base-Backbone interact. energy: -0.478 local terms energy: -59.968415 where: bonds (distance) C4'-P energy: -9.775 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -10.172 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: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -86.986970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.986970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.986970 (E_RNA) where: Base-Base interactions energy: -31.729 where: short stacking energy: -29.426 Base-Backbone interact. energy: -0.079 local terms energy: -55.178668 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -2.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -134.802280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.802280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.802280 (E_RNA) where: Base-Base interactions energy: -87.145 where: short stacking energy: -36.930 Base-Backbone interact. energy: -0.208 local terms energy: -47.449276 where: bonds (distance) C4'-P energy: -8.458 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -3.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -83.562834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.562834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.562834 (E_RNA) where: Base-Base interactions energy: -30.014 where: short stacking energy: -30.014 Base-Backbone interact. energy: -0.174 local terms energy: -53.374267 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -11.643 flat angles P-C4'-P energy: -10.367 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: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -243.297690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.297690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.297690 (E_RNA) where: Base-Base interactions energy: -159.326 where: short stacking energy: -73.479 Base-Backbone interact. energy: -0.634 local terms energy: -83.336869 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -232.023624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.023624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.023624 (E_RNA) where: Base-Base interactions energy: -149.543 where: short stacking energy: -70.938 Base-Backbone interact. energy: -0.217 local terms energy: -82.263287 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -224.180715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.180715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.180715 (E_RNA) where: Base-Base interactions energy: -152.395 where: short stacking energy: -65.040 Base-Backbone interact. energy: -0.318 local terms energy: -71.467568 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -20.316 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: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -223.481631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.481631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.481631 (E_RNA) where: Base-Base interactions energy: -153.526 where: short stacking energy: -68.650 Base-Backbone interact. energy: -0.125 local terms energy: -69.831431 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -10.665 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: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -221.878490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.878490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.878490 (E_RNA) where: Base-Base interactions energy: -155.883 where: short stacking energy: -70.249 Base-Backbone interact. energy: -0.188 local terms energy: -65.807087 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -10.875 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -216.642857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.642857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.642857 (E_RNA) where: Base-Base interactions energy: -142.523 where: short stacking energy: -56.881 Base-Backbone interact. energy: -0.079 local terms energy: -74.040668 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -98.112264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.112264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.112264 (E_RNA) where: Base-Base interactions energy: -38.360 where: short stacking energy: -35.626 Base-Backbone interact. energy: -0.143 local terms energy: -59.608600 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -10.599 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -9.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -170.170698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.170698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.170698 (E_RNA) where: Base-Base interactions energy: -105.678 where: short stacking energy: -54.375 Base-Backbone interact. energy: -0.064 local terms energy: -64.428792 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -15.440 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: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -90.545014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.545014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.545014 (E_RNA) where: Base-Base interactions energy: -45.284 where: short stacking energy: -43.853 Base-Backbone interact. energy: -0.059 local terms energy: -45.202637 where: bonds (distance) C4'-P energy: -9.220 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -11.595 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -1.954 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: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -89.769495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.769495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.769495 (E_RNA) where: Base-Base interactions energy: -37.868 where: short stacking energy: -35.067 Base-Backbone interact. energy: -0.121 local terms energy: -51.780408 where: bonds (distance) C4'-P energy: -9.004 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -3.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -245.481394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.481394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.481394 (E_RNA) where: Base-Base interactions energy: -164.294 where: short stacking energy: -75.304 Base-Backbone interact. energy: -0.737 local terms energy: -80.450260 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -21.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -228.561945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.561945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.561945 (E_RNA) where: Base-Base interactions energy: -152.760 where: short stacking energy: -71.032 Base-Backbone interact. energy: 0.142 local terms energy: -75.944016 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -15.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -237.571161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.571161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.571161 (E_RNA) where: Base-Base interactions energy: -155.923 where: short stacking energy: -68.529 Base-Backbone interact. energy: -0.157 local terms energy: -81.490385 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -225.465981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.465981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.465981 (E_RNA) where: Base-Base interactions energy: -159.068 where: short stacking energy: -68.100 Base-Backbone interact. energy: -0.247 local terms energy: -66.150456 where: bonds (distance) C4'-P energy: -7.424 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -19.772 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: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -199.616424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.616424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.616424 (E_RNA) where: Base-Base interactions energy: -132.985 where: short stacking energy: -55.321 Base-Backbone interact. energy: -0.915 local terms energy: -65.717121 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -11.858 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -14.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -198.249360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.249360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.249360 (E_RNA) where: Base-Base interactions energy: -126.194 where: short stacking energy: -55.127 Base-Backbone interact. energy: -0.179 local terms energy: -71.876820 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -13.852 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: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -152.468555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.468555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.468555 (E_RNA) where: Base-Base interactions energy: -92.255 where: short stacking energy: -43.179 Base-Backbone interact. energy: -0.390 local terms energy: -59.823108 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -96.800850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.800850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.800850 (E_RNA) where: Base-Base interactions energy: -34.883 where: short stacking energy: -34.883 Base-Backbone interact. energy: -0.107 local terms energy: -61.810629 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -8.930 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -12.264 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: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -89.746633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.746633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.746633 (E_RNA) where: Base-Base interactions energy: -43.404 where: short stacking energy: -25.461 Base-Backbone interact. energy: -0.082 local terms energy: -46.260228 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -10.155 flat angles P-C4'-P energy: -8.175 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: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -83.678674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.678674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.678674 (E_RNA) where: Base-Base interactions energy: -43.360 where: short stacking energy: -32.108 Base-Backbone interact. energy: -0.101 local terms energy: -40.218352 where: bonds (distance) C4'-P energy: -6.107 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -0.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -240.911442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.911442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.911442 (E_RNA) where: Base-Base interactions energy: -162.426 where: short stacking energy: -73.860 Base-Backbone interact. energy: -0.295 local terms energy: -78.190450 where: bonds (distance) C4'-P energy: -11.476 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -11.792 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: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -238.745369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.745369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.745369 (E_RNA) where: Base-Base interactions energy: -159.398 where: short stacking energy: -69.663 Base-Backbone interact. energy: -0.003 local terms energy: -79.344509 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -225.575372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.575372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.575372 (E_RNA) where: Base-Base interactions energy: -147.566 where: short stacking energy: -71.766 Base-Backbone interact. energy: -0.017 local terms energy: -77.992279 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -10.738 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: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -243.048598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.048598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.048598 (E_RNA) where: Base-Base interactions energy: -162.799 where: short stacking energy: -71.299 Base-Backbone interact. energy: -0.001 local terms energy: -80.248569 where: bonds (distance) C4'-P energy: -9.490 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -226.614576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.614576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.614576 (E_RNA) where: Base-Base interactions energy: -148.526 where: short stacking energy: -66.441 Base-Backbone interact. energy: -0.151 local terms energy: -77.937859 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -11.161 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -22.974 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: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -189.776294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.776294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.776294 (E_RNA) where: Base-Base interactions energy: -130.435 where: short stacking energy: -65.218 Base-Backbone interact. energy: -0.106 local terms energy: -59.234767 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -9.422 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -148.361785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.361785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.361785 (E_RNA) where: Base-Base interactions energy: -85.962 where: short stacking energy: -46.787 Base-Backbone interact. energy: 0.771 local terms energy: -63.170430 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -5.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -118.582623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.582623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.582623 (E_RNA) where: Base-Base interactions energy: -63.801 where: short stacking energy: -35.530 Base-Backbone interact. energy: 0.258 local terms energy: -55.039823 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -10.659 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -10.443 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: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -83.638682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.638682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.638682 (E_RNA) where: Base-Base interactions energy: -31.066 where: short stacking energy: -22.100 Base-Backbone interact. energy: -0.304 local terms energy: -52.268671 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -10.641 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -1.751 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: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -83.478062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.478062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.478062 (E_RNA) where: Base-Base interactions energy: -38.317 where: short stacking energy: -38.317 Base-Backbone interact. energy: -0.195 local terms energy: -44.966165 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -11.395 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -3.848 tors. eta vs tors. theta energy: -2.580 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: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -241.706067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.706067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.706067 (E_RNA) where: Base-Base interactions energy: -164.195 where: short stacking energy: -77.016 Base-Backbone interact. energy: -0.001 local terms energy: -77.510470 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -237.061566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.061566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.061566 (E_RNA) where: Base-Base interactions energy: -154.985 where: short stacking energy: -68.909 Base-Backbone interact. energy: -1.691 local terms energy: -80.385928 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -20.462 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: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -221.876528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.876528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.876528 (E_RNA) where: Base-Base interactions energy: -146.132 where: short stacking energy: -71.513 Base-Backbone interact. energy: -0.741 local terms energy: -75.003877 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -230.489530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.489530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.489530 (E_RNA) where: Base-Base interactions energy: -159.230 where: short stacking energy: -69.465 Base-Backbone interact. energy: -0.010 local terms energy: -71.249345 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -206.520202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.520202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.520202 (E_RNA) where: Base-Base interactions energy: -131.334 where: short stacking energy: -66.817 Base-Backbone interact. energy: -0.424 local terms energy: -74.762606 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -18.983 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: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -205.653803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.653803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.653803 (E_RNA) where: Base-Base interactions energy: -143.787 where: short stacking energy: -57.098 Base-Backbone interact. energy: -0.008 local terms energy: -61.859276 where: bonds (distance) C4'-P energy: -5.559 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -18.952 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: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -117.326048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.326048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.326048 (E_RNA) where: Base-Base interactions energy: -61.687 where: short stacking energy: -44.231 Base-Backbone interact. energy: 0.800 local terms energy: -56.439140 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -8.573 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -7.373 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: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -139.300638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.300638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.300638 (E_RNA) where: Base-Base interactions energy: -78.477 where: short stacking energy: -36.113 Base-Backbone interact. energy: -0.934 local terms energy: -59.890213 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -11.893 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -98.809900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.809900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.809900 (E_RNA) where: Base-Base interactions energy: -55.674 where: short stacking energy: -31.827 Base-Backbone interact. energy: -0.275 local terms energy: -42.860320 where: bonds (distance) C4'-P energy: -9.696 bonds (distance) P-C4' energy: -12.180 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -4.209 tors. eta vs tors. theta energy: -3.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -89.353779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.353779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.353779 (E_RNA) where: Base-Base interactions energy: -40.535 where: short stacking energy: -40.535 Base-Backbone interact. energy: -0.017 local terms energy: -48.802225 where: bonds (distance) C4'-P energy: -9.277 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -241.398722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.398722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.398722 (E_RNA) where: Base-Base interactions energy: -156.678 where: short stacking energy: -74.817 Base-Backbone interact. energy: 0.255 local terms energy: -84.975131 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -223.251847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.251847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.251847 (E_RNA) where: Base-Base interactions energy: -142.957 where: short stacking energy: -72.806 Base-Backbone interact. energy: -0.018 local terms energy: -80.276262 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -229.077996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.077996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.077996 (E_RNA) where: Base-Base interactions energy: -147.084 where: short stacking energy: -65.935 Base-Backbone interact. energy: -0.005 local terms energy: -81.989263 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -226.983565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.983565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.983565 (E_RNA) where: Base-Base interactions energy: -148.815 where: short stacking energy: -72.086 Base-Backbone interact. energy: -0.001 local terms energy: -78.167556 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -21.300 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: 391 Temperature: 1.100000 Total energy: -200.820722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.820722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.820722 (E_RNA) where: Base-Base interactions energy: -125.959 where: short stacking energy: -59.167 Base-Backbone interact. energy: -0.221 local terms energy: -74.640244 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -12.578 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -201.682526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.682526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.682526 (E_RNA) where: Base-Base interactions energy: -131.715 where: short stacking energy: -64.780 Base-Backbone interact. energy: -0.041 local terms energy: -69.926901 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -16.633 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: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -104.806856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.806856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.806856 (E_RNA) where: Base-Base interactions energy: -49.026 where: short stacking energy: -30.612 Base-Backbone interact. energy: -0.261 local terms energy: -55.519537 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -4.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -129.967157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.967157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.967157 (E_RNA) where: Base-Base interactions energy: -80.080 where: short stacking energy: -44.735 Base-Backbone interact. energy: -0.108 local terms energy: -49.779278 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -10.496 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -0.049 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: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -86.339605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.339605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.339605 (E_RNA) where: Base-Base interactions energy: -28.428 where: short stacking energy: -28.428 Base-Backbone interact. energy: -0.014 local terms energy: -57.897534 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -7.857 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -74.631824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.631824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.631824 (E_RNA) where: Base-Base interactions energy: -29.001 where: short stacking energy: -25.842 Base-Backbone interact. energy: -0.279 local terms energy: -45.352620 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -4.633 flat angles P-C4'-P energy: -3.952 tors. eta vs tors. theta energy: -5.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -239.052663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.052663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.052663 (E_RNA) where: Base-Base interactions energy: -167.001 where: short stacking energy: -70.374 Base-Backbone interact. energy: -0.092 local terms energy: -71.959069 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -6.728 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: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -238.973086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.973086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.973086 (E_RNA) where: Base-Base interactions energy: -155.799 where: short stacking energy: -69.796 Base-Backbone interact. energy: -1.226 local terms energy: -81.947839 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -229.267888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.267888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.267888 (E_RNA) where: Base-Base interactions energy: -148.322 where: short stacking energy: -68.548 Base-Backbone interact. energy: -0.001 local terms energy: -80.944410 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -12.044 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: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -229.272726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.272726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.272726 (E_RNA) where: Base-Base interactions energy: -153.449 where: short stacking energy: -62.110 Base-Backbone interact. energy: -0.334 local terms energy: -75.489983 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -12.947 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -203.399243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.399243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.399243 (E_RNA) where: Base-Base interactions energy: -135.485 where: short stacking energy: -52.576 Base-Backbone interact. energy: -0.128 local terms energy: -67.786206 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -4.761 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: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -212.087752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.087752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.087752 (E_RNA) where: Base-Base interactions energy: -147.904 where: short stacking energy: -63.313 Base-Backbone interact. energy: -0.049 local terms energy: -64.134210 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -10.970 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -16.104 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: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -144.776813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.776813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.776813 (E_RNA) where: Base-Base interactions energy: -86.805 where: short stacking energy: -42.205 Base-Backbone interact. energy: -0.062 local terms energy: -57.909297 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -5.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -87.321124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.321124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.321124 (E_RNA) where: Base-Base interactions energy: -34.745 where: short stacking energy: -31.969 Base-Backbone interact. energy: 0.181 local terms energy: -52.757622 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: 1.350 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: 392 Temperature: 1.300000 Total energy: -87.995949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.995949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.995949 (E_RNA) where: Base-Base interactions energy: -29.655 where: short stacking energy: -29.443 Base-Backbone interact. energy: -0.563 local terms energy: -57.777669 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -6.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -84.351339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.351339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.351339 (E_RNA) where: Base-Base interactions energy: -33.742 where: short stacking energy: -31.964 Base-Backbone interact. energy: 0.253 local terms energy: -50.862546 where: bonds (distance) C4'-P energy: -10.065 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -9.784 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -5.739 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: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -240.175474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.175474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.175474 (E_RNA) where: Base-Base interactions energy: -168.224 where: short stacking energy: -70.075 Base-Backbone interact. energy: -0.390 local terms energy: -71.561080 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -17.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -238.373478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.373478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.373478 (E_RNA) where: Base-Base interactions energy: -161.123 where: short stacking energy: -65.294 Base-Backbone interact. energy: -0.014 local terms energy: -77.236983 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -234.473920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.473920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.473920 (E_RNA) where: Base-Base interactions energy: -156.011 where: short stacking energy: -73.909 Base-Backbone interact. energy: 0.108 local terms energy: -78.570424 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -225.876494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.876494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.876494 (E_RNA) where: Base-Base interactions energy: -150.692 where: short stacking energy: -65.481 Base-Backbone interact. energy: -1.084 local terms energy: -74.100864 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -231.829680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.829680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.829680 (E_RNA) where: Base-Base interactions energy: -156.860 where: short stacking energy: -71.520 Base-Backbone interact. energy: -0.181 local terms energy: -74.789419 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -169.220188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.220188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.220188 (E_RNA) where: Base-Base interactions energy: -103.153 where: short stacking energy: -48.677 Base-Backbone interact. energy: 2.232 local terms energy: -68.299818 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -12.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -191.911037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.911037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.911037 (E_RNA) where: Base-Base interactions energy: -122.847 where: short stacking energy: -65.527 Base-Backbone interact. energy: -0.011 local terms energy: -69.052659 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -13.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -94.055749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.055749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.055749 (E_RNA) where: Base-Base interactions energy: -36.906 where: short stacking energy: -33.269 Base-Backbone interact. energy: -0.064 local terms energy: -57.086200 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -5.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -93.377814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.377814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.377814 (E_RNA) where: Base-Base interactions energy: -36.200 where: short stacking energy: -36.200 Base-Backbone interact. energy: -0.232 local terms energy: -56.945511 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -5.215 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: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -89.268142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.268142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.268142 (E_RNA) where: Base-Base interactions energy: -38.068 where: short stacking energy: -31.945 Base-Backbone interact. energy: -0.118 local terms energy: -51.082265 where: bonds (distance) C4'-P energy: -9.815 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -9.636 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -5.418 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: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -246.552800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.552800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.552800 (E_RNA) where: Base-Base interactions energy: -168.553 where: short stacking energy: -67.383 Base-Backbone interact. energy: -0.275 local terms energy: -77.725365 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -241.001484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.001484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.001484 (E_RNA) where: Base-Base interactions energy: -164.199 where: short stacking energy: -70.449 Base-Backbone interact. energy: -0.002 local terms energy: -76.800181 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -222.177921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.177921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.177921 (E_RNA) where: Base-Base interactions energy: -149.775 where: short stacking energy: -72.172 Base-Backbone interact. energy: -0.084 local terms energy: -72.319051 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -7.312 flat angles P-C4'-P energy: -10.440 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: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -224.164123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.164123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.164123 (E_RNA) where: Base-Base interactions energy: -150.664 where: short stacking energy: -61.700 Base-Backbone interact. energy: -0.551 local terms energy: -72.948765 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -210.186094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.186094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.186094 (E_RNA) where: Base-Base interactions energy: -137.292 where: short stacking energy: -65.707 Base-Backbone interact. energy: -0.059 local terms energy: -72.835829 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -18.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -166.438609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.438609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.438609 (E_RNA) where: Base-Base interactions energy: -101.116 where: short stacking energy: -44.772 Base-Backbone interact. energy: -0.505 local terms energy: -64.817589 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -197.198999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.198999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.198999 (E_RNA) where: Base-Base interactions energy: -128.411 where: short stacking energy: -57.563 Base-Backbone interact. energy: -0.964 local terms energy: -67.823590 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -13.711 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: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -103.734958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.734958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.734958 (E_RNA) where: Base-Base interactions energy: -52.620 where: short stacking energy: -31.296 Base-Backbone interact. energy: -0.242 local terms energy: -50.873782 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: 1.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -89.763178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.763178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.763178 (E_RNA) where: Base-Base interactions energy: -39.783 where: short stacking energy: -34.894 Base-Backbone interact. energy: -0.115 local terms energy: -49.865147 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -11.696 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -5.068 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: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -92.005395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.005395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.005395 (E_RNA) where: Base-Base interactions energy: -41.506 where: short stacking energy: -39.305 Base-Backbone interact. energy: -0.002 local terms energy: -50.497611 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -2.071 tors. eta vs tors. theta energy: -4.594 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: 395 Temperature: 0.900000 Total energy: -238.640264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.640264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.640264 (E_RNA) where: Base-Base interactions energy: -161.244 where: short stacking energy: -67.769 Base-Backbone interact. energy: -0.596 local terms energy: -76.800411 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -12.864 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -246.606227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.606227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.606227 (E_RNA) where: Base-Base interactions energy: -165.597 where: short stacking energy: -75.145 Base-Backbone interact. energy: -0.594 local terms energy: -80.415606 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -226.446552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.446552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.446552 (E_RNA) where: Base-Base interactions energy: -145.582 where: short stacking energy: -67.702 Base-Backbone interact. energy: -0.043 local terms energy: -80.821578 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -19.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -217.821254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.821254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.821254 (E_RNA) where: Base-Base interactions energy: -140.442 where: short stacking energy: -68.077 Base-Backbone interact. energy: -0.607 local terms energy: -76.772803 where: bonds (distance) C4'-P energy: -10.189 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -21.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -209.543910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.543910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.543910 (E_RNA) where: Base-Base interactions energy: -137.808 where: short stacking energy: -67.881 Base-Backbone interact. energy: -0.004 local terms energy: -71.732432 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -12.084 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -19.922 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: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -214.560191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.560191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.560191 (E_RNA) where: Base-Base interactions energy: -147.104 where: short stacking energy: -63.336 Base-Backbone interact. energy: -1.106 local terms energy: -66.349876 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -168.625427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.625427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.625427 (E_RNA) where: Base-Base interactions energy: -106.686 where: short stacking energy: -47.113 Base-Backbone interact. energy: -0.084 local terms energy: -61.855626 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -5.202 tors. eta vs tors. theta energy: -10.220 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: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -98.470009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.470009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.470009 (E_RNA) where: Base-Base interactions energy: -38.865 where: short stacking energy: -27.946 Base-Backbone interact. energy: -0.310 local terms energy: -59.295338 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -95.583476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.583476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.583476 (E_RNA) where: Base-Base interactions energy: -46.959 where: short stacking energy: -37.238 Base-Backbone interact. energy: 2.462 local terms energy: -51.086772 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -9.836 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -7.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -88.620962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.620962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.620962 (E_RNA) where: Base-Base interactions energy: -36.712 where: short stacking energy: -31.612 Base-Backbone interact. energy: -0.128 local terms energy: -51.781230 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -10.118 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -248.841528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.841528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.841528 (E_RNA) where: Base-Base interactions energy: -170.429 where: short stacking energy: -65.890 Base-Backbone interact. energy: -0.086 local terms energy: -78.326797 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -18.468 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: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -234.491427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.491427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.491427 (E_RNA) where: Base-Base interactions energy: -157.641 where: short stacking energy: -67.822 Base-Backbone interact. energy: -0.179 local terms energy: -76.671777 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -16.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -236.927899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.927899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.927899 (E_RNA) where: Base-Base interactions energy: -155.429 where: short stacking energy: -73.167 Base-Backbone interact. energy: -0.276 local terms energy: -81.222596 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -20.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -220.091252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.091252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.091252 (E_RNA) where: Base-Base interactions energy: -145.581 where: short stacking energy: -69.770 Base-Backbone interact. energy: -0.174 local terms energy: -74.335701 where: bonds (distance) C4'-P energy: -10.453 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -226.112364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.112364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.112364 (E_RNA) where: Base-Base interactions energy: -148.887 where: short stacking energy: -70.594 Base-Backbone interact. energy: -0.759 local terms energy: -76.466321 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -210.199836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.199836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.199836 (E_RNA) where: Base-Base interactions energy: -135.458 where: short stacking energy: -61.367 Base-Backbone interact. energy: -0.106 local terms energy: -74.635339 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -11.840 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -168.409149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.409149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.409149 (E_RNA) where: Base-Base interactions energy: -103.507 where: short stacking energy: -48.679 Base-Backbone interact. energy: -0.729 local terms energy: -64.173013 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -9.716 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: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -83.904543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.904543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.904543 (E_RNA) where: Base-Base interactions energy: -37.699 where: short stacking energy: -32.212 Base-Backbone interact. energy: -0.151 local terms energy: -46.054833 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -8.117 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -10.273 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: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -85.390762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.390762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.390762 (E_RNA) where: Base-Base interactions energy: -49.748 where: short stacking energy: -24.418 Base-Backbone interact. energy: -0.215 local terms energy: -35.427917 where: bonds (distance) C4'-P energy: -10.582 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -6.170 flat angles P-C4'-P energy: 0.601 tors. eta vs tors. theta energy: -1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -90.238932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.238932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.238932 (E_RNA) where: Base-Base interactions energy: -35.648 where: short stacking energy: -35.648 Base-Backbone interact. energy: -0.171 local terms energy: -54.419817 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -10.172 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -250.975038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.975038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.975038 (E_RNA) where: Base-Base interactions energy: -174.444 where: short stacking energy: -74.204 Base-Backbone interact. energy: -0.674 local terms energy: -75.856850 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -19.532 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: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -217.397228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.397228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.397228 (E_RNA) where: Base-Base interactions energy: -147.156 where: short stacking energy: -62.760 Base-Backbone interact. energy: -0.392 local terms energy: -69.848325 where: bonds (distance) C4'-P energy: -10.672 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -17.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -224.444464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.444464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.444464 (E_RNA) where: Base-Base interactions energy: -143.042 where: short stacking energy: -57.463 Base-Backbone interact. energy: -0.165 local terms energy: -81.237208 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -19.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -229.246788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.246788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.246788 (E_RNA) where: Base-Base interactions energy: -148.578 where: short stacking energy: -67.039 Base-Backbone interact. energy: -0.001 local terms energy: -80.668104 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -218.101860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.101860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.101860 (E_RNA) where: Base-Base interactions energy: -147.526 where: short stacking energy: -66.031 Base-Backbone interact. energy: -0.054 local terms energy: -70.521670 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -174.899149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.899149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.899149 (E_RNA) where: Base-Base interactions energy: -109.609 where: short stacking energy: -44.945 Base-Backbone interact. energy: -0.459 local terms energy: -64.831372 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -8.730 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: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -199.076773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.076773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.076773 (E_RNA) where: Base-Base interactions energy: -137.017 where: short stacking energy: -50.850 Base-Backbone interact. energy: 0.421 local terms energy: -62.480608 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -11.259 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -15.595 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: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -83.841902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.841902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.841902 (E_RNA) where: Base-Base interactions energy: -40.199 where: short stacking energy: -24.682 Base-Backbone interact. energy: -1.055 local terms energy: -42.587935 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -10.847 flat angles P-C4'-P energy: -4.566 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: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -82.124290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.124290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.124290 (E_RNA) where: Base-Base interactions energy: -28.829 where: short stacking energy: -28.829 Base-Backbone interact. energy: -0.047 local terms energy: -53.248162 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -9.029 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -84.089670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.089670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.089670 (E_RNA) where: Base-Base interactions energy: -39.127 where: short stacking energy: -31.604 Base-Backbone interact. energy: 1.369 local terms energy: -46.331780 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -10.173 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -4.763 tors. eta vs tors. theta energy: -3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -237.209583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.209583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.209583 (E_RNA) where: Base-Base interactions energy: -169.059 where: short stacking energy: -75.628 Base-Backbone interact. energy: 0.100 local terms energy: -68.250380 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -10.603 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -18.487 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: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -229.303121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.303121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.303121 (E_RNA) where: Base-Base interactions energy: -152.070 where: short stacking energy: -69.778 Base-Backbone interact. energy: -0.049 local terms energy: -77.183815 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -22.040 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: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -226.251857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.251857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.251857 (E_RNA) where: Base-Base interactions energy: -154.791 where: short stacking energy: -62.041 Base-Backbone interact. energy: -0.513 local terms energy: -70.947620 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -19.797 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: 398 Temperature: 1.050000 Total energy: -247.857845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.857845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.857845 (E_RNA) where: Base-Base interactions energy: -167.576 where: short stacking energy: -69.430 Base-Backbone interact. energy: -0.413 local terms energy: -79.869195 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -13.537 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: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -224.951635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.951635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.951635 (E_RNA) where: Base-Base interactions energy: -147.690 where: short stacking energy: -67.887 Base-Backbone interact. energy: -0.099 local terms energy: -77.162082 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -10.622 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -170.783393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.783393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.783393 (E_RNA) where: Base-Base interactions energy: -109.007 where: short stacking energy: -47.373 Base-Backbone interact. energy: -0.105 local terms energy: -61.671121 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -8.011 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: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -182.235521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.235521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.235521 (E_RNA) where: Base-Base interactions energy: -115.103 where: short stacking energy: -58.429 Base-Backbone interact. energy: -0.093 local terms energy: -67.039395 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -16.662 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: 398 Temperature: 1.250000 Total energy: -94.997192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.997192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.997192 (E_RNA) where: Base-Base interactions energy: -37.815 where: short stacking energy: -37.815 Base-Backbone interact. energy: -0.033 local terms energy: -57.149430 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -7.353 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: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -87.364992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.364992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.364992 (E_RNA) where: Base-Base interactions energy: -36.873 where: short stacking energy: -36.790 Base-Backbone interact. energy: 2.748 local terms energy: -53.240262 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -10.428 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -6.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -79.670371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.670371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.670371 (E_RNA) where: Base-Base interactions energy: -22.858 where: short stacking energy: -19.288 Base-Backbone interact. energy: -1.564 local terms energy: -55.247920 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: 2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -235.781228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.781228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.781228 (E_RNA) where: Base-Base interactions energy: -159.266 where: short stacking energy: -72.066 Base-Backbone interact. energy: 0.444 local terms energy: -76.959620 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -17.203 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: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -227.935150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.935150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.935150 (E_RNA) where: Base-Base interactions energy: -142.962 where: short stacking energy: -62.525 Base-Backbone interact. energy: -0.136 local terms energy: -84.837439 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -242.157166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.157166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.157166 (E_RNA) where: Base-Base interactions energy: -168.565 where: short stacking energy: -68.249 Base-Backbone interact. energy: -0.149 local terms energy: -73.443643 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -11.857 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -10.493 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: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -223.673467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.673467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.673467 (E_RNA) where: Base-Base interactions energy: -143.093 where: short stacking energy: -71.994 Base-Backbone interact. energy: -0.070 local terms energy: -80.510665 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -201.021122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.021122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.021122 (E_RNA) where: Base-Base interactions energy: -125.137 where: short stacking energy: -65.085 Base-Backbone interact. energy: -0.104 local terms energy: -75.780222 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -15.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -148.549990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.549990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.549990 (E_RNA) where: Base-Base interactions energy: -93.301 where: short stacking energy: -43.980 Base-Backbone interact. energy: -0.494 local terms energy: -54.754585 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -12.329 flat angles C4'-P-C4' energy: -8.392 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -190.760751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.760751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.760751 (E_RNA) where: Base-Base interactions energy: -119.639 where: short stacking energy: -53.538 Base-Backbone interact. energy: -1.052 local terms energy: -70.069269 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -11.568 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -88.703843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.703843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.703843 (E_RNA) where: Base-Base interactions energy: -35.624 where: short stacking energy: -35.624 Base-Backbone interact. energy: -0.031 local terms energy: -53.049456 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -9.019 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -135.647517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.647517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.647517 (E_RNA) where: Base-Base interactions energy: -84.411 where: short stacking energy: -38.426 Base-Backbone interact. energy: -0.038 local terms energy: -51.198827 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -6.387 flat angles P-C4'-P energy: -5.144 tors. eta vs tors. theta energy: -8.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -92.357309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.357309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.357309 (E_RNA) where: Base-Base interactions energy: -38.107 where: short stacking energy: -26.150 Base-Backbone interact. energy: -0.142 local terms energy: -54.108509 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -2.740 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: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -239.022710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.022710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.022710 (E_RNA) where: Base-Base interactions energy: -164.987 where: short stacking energy: -76.962 Base-Backbone interact. energy: -0.048 local terms energy: -73.987400 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -222.602917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.602917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.602917 (E_RNA) where: Base-Base interactions energy: -148.484 where: short stacking energy: -66.777 Base-Backbone interact. energy: -0.073 local terms energy: -74.045795 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -232.912930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.912930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.912930 (E_RNA) where: Base-Base interactions energy: -149.073 where: short stacking energy: -77.041 Base-Backbone interact. energy: -0.900 local terms energy: -82.939802 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -21.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -225.076397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.076397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.076397 (E_RNA) where: Base-Base interactions energy: -145.179 where: short stacking energy: -61.224 Base-Backbone interact. energy: -0.468 local terms energy: -79.429721 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -21.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -202.650349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.650349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.650349 (E_RNA) where: Base-Base interactions energy: -130.396 where: short stacking energy: -68.009 Base-Backbone interact. energy: -0.733 local terms energy: -71.521359 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -10.111 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: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -173.112873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.112873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.112873 (E_RNA) where: Base-Base interactions energy: -103.350 where: short stacking energy: -50.602 Base-Backbone interact. energy: -0.100 local terms energy: -69.663322 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -11.857 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: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -184.326544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.326544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.326544 (E_RNA) where: Base-Base interactions energy: -117.583 where: short stacking energy: -55.127 Base-Backbone interact. energy: -0.056 local terms energy: -66.687315 where: bonds (distance) C4'-P energy: -11.385 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -5.191 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -97.306119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.306119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.306119 (E_RNA) where: Base-Base interactions energy: -32.151 where: short stacking energy: -31.809 Base-Backbone interact. energy: -0.003 local terms energy: -65.151390 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -6.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -81.814765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.814765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.814765 (E_RNA) where: Base-Base interactions energy: -28.898 where: short stacking energy: -28.898 Base-Backbone interact. energy: 0.562 local terms energy: -53.478912 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -10.535 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -79.849648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.849648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.849648 (E_RNA) where: Base-Base interactions energy: -31.368 where: short stacking energy: -28.588 Base-Backbone interact. energy: -0.138 local terms energy: -48.343618 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -2.512 tors. eta vs tors. theta energy: -4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -253.200188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.200188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.200188 (E_RNA) where: Base-Base interactions energy: -166.870 where: short stacking energy: -74.771 Base-Backbone interact. energy: -0.017 local terms energy: -86.312912 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -238.211082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.211082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.211082 (E_RNA) where: Base-Base interactions energy: -158.514 where: short stacking energy: -72.047 Base-Backbone interact. energy: 0.680 local terms energy: -80.376706 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -10.005 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -15.010 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: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -225.309119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.309119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.309119 (E_RNA) where: Base-Base interactions energy: -149.852 where: short stacking energy: -72.854 Base-Backbone interact. energy: -0.005 local terms energy: -75.452773 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -222.550114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.550114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.550114 (E_RNA) where: Base-Base interactions energy: -148.958 where: short stacking energy: -66.036 Base-Backbone interact. energy: -0.007 local terms energy: -73.585171 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -215.513798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.513798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.513798 (E_RNA) where: Base-Base interactions energy: -133.264 where: short stacking energy: -76.570 Base-Backbone interact. energy: -0.137 local terms energy: -82.112628 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -10.252 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: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -196.113710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.113710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.113710 (E_RNA) where: Base-Base interactions energy: -120.836 where: short stacking energy: -73.270 Base-Backbone interact. energy: 1.694 local terms energy: -76.971953 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -19.495 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: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -169.795381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.795381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.795381 (E_RNA) where: Base-Base interactions energy: -99.370 where: short stacking energy: -43.402 Base-Backbone interact. energy: -0.995 local terms energy: -69.430534 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -13.665 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: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -91.291163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.291163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.291163 (E_RNA) where: Base-Base interactions energy: -31.246 where: short stacking energy: -23.633 Base-Backbone interact. energy: -0.086 local terms energy: -59.958799 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -2.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -83.947559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.947559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.947559 (E_RNA) where: Base-Base interactions energy: -34.499 where: short stacking energy: -29.305 Base-Backbone interact. energy: -0.185 local terms energy: -49.264047 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -8.418 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -82.833920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.833920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.833920 (E_RNA) where: Base-Base interactions energy: -26.443 where: short stacking energy: -26.189 Base-Backbone interact. energy: -0.108 local terms energy: -56.283538 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -10.188 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -245.770649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.770649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.770649 (E_RNA) where: Base-Base interactions energy: -163.400 where: short stacking energy: -73.925 Base-Backbone interact. energy: -1.212 local terms energy: -81.158603 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -231.245097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.245097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.245097 (E_RNA) where: Base-Base interactions energy: -159.291 where: short stacking energy: -65.083 Base-Backbone interact. energy: -0.494 local terms energy: -71.459679 where: bonds (distance) C4'-P energy: -7.258 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -17.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -220.634130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.634130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.634130 (E_RNA) where: Base-Base interactions energy: -149.524 where: short stacking energy: -65.077 Base-Backbone interact. energy: -0.028 local terms energy: -71.082986 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -14.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -202.245024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.245024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.245024 (E_RNA) where: Base-Base interactions energy: -129.901 where: short stacking energy: -62.251 Base-Backbone interact. energy: -0.028 local terms energy: -72.315491 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -195.143966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.143966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.143966 (E_RNA) where: Base-Base interactions energy: -133.784 where: short stacking energy: -59.108 Base-Backbone interact. energy: -0.154 local terms energy: -61.205505 where: bonds (distance) C4'-P energy: -11.224 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -204.408404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.408404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.408404 (E_RNA) where: Base-Base interactions energy: -138.377 where: short stacking energy: -60.890 Base-Backbone interact. energy: -0.028 local terms energy: -66.003958 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -11.184 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -156.689922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.689922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.689922 (E_RNA) where: Base-Base interactions energy: -101.408 where: short stacking energy: -47.569 Base-Backbone interact. energy: -0.246 local terms energy: -55.036191 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -10.420 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -7.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -95.123104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.123104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.123104 (E_RNA) where: Base-Base interactions energy: -34.000 where: short stacking energy: -34.000 Base-Backbone interact. energy: -0.008 local terms energy: -61.115221 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -10.204 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: 402 Temperature: 1.300000 Total energy: -102.752664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.752664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.752664 (E_RNA) where: Base-Base interactions energy: -41.766 where: short stacking energy: -39.271 Base-Backbone interact. energy: -0.088 local terms energy: -60.898843 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -75.330562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.330562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.330562 (E_RNA) where: Base-Base interactions energy: -22.941 where: short stacking energy: -22.941 Base-Backbone interact. energy: -0.266 local terms energy: -52.122773 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: 2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -239.387290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.387290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.387290 (E_RNA) where: Base-Base interactions energy: -158.166 where: short stacking energy: -69.380 Base-Backbone interact. energy: -0.442 local terms energy: -80.778459 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -19.158 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: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -225.394404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.394404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.394404 (E_RNA) where: Base-Base interactions energy: -155.194 where: short stacking energy: -62.533 Base-Backbone interact. energy: -0.014 local terms energy: -70.186473 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -229.971835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.971835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.971835 (E_RNA) where: Base-Base interactions energy: -146.114 where: short stacking energy: -63.550 Base-Backbone interact. energy: -0.174 local terms energy: -83.683606 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -20.073 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: 403 Temperature: 1.050000 Total energy: -210.219270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.219270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.219270 (E_RNA) where: Base-Base interactions energy: -136.981 where: short stacking energy: -62.078 Base-Backbone interact. energy: -0.636 local terms energy: -72.602481 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -12.679 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: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -169.072671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.072671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.072671 (E_RNA) where: Base-Base interactions energy: -112.725 where: short stacking energy: -55.767 Base-Backbone interact. energy: -0.067 local terms energy: -56.280499 where: bonds (distance) C4'-P energy: -8.601 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -9.354 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -11.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -202.185994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.185994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.185994 (E_RNA) where: Base-Base interactions energy: -131.691 where: short stacking energy: -53.172 Base-Backbone interact. energy: 1.898 local terms energy: -72.392891 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -14.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -165.190887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.190887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.190887 (E_RNA) where: Base-Base interactions energy: -97.866 where: short stacking energy: -40.643 Base-Backbone interact. energy: -0.235 local terms energy: -67.089488 where: bonds (distance) C4'-P energy: -10.963 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -9.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -89.096424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.096424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.096424 (E_RNA) where: Base-Base interactions energy: -29.963 where: short stacking energy: -24.832 Base-Backbone interact. energy: -0.447 local terms energy: -58.686205 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -0.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -130.942756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.942756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.942756 (E_RNA) where: Base-Base interactions energy: -85.898 where: short stacking energy: -41.130 Base-Backbone interact. energy: -0.093 local terms energy: -44.951081 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -11.049 flat angles C4'-P-C4' energy: -11.119 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: 1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -79.720102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.720102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.720102 (E_RNA) where: Base-Base interactions energy: -23.861 where: short stacking energy: -22.820 Base-Backbone interact. energy: -0.157 local terms energy: -55.702264 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -4.135 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: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -231.184363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.184363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.184363 (E_RNA) where: Base-Base interactions energy: -163.041 where: short stacking energy: -67.241 Base-Backbone interact. energy: -0.057 local terms energy: -68.086289 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -234.423220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.423220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.423220 (E_RNA) where: Base-Base interactions energy: -152.661 where: short stacking energy: -61.306 Base-Backbone interact. energy: -0.237 local terms energy: -81.525550 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -227.102151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.102151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.102151 (E_RNA) where: Base-Base interactions energy: -161.283 where: short stacking energy: -69.414 Base-Backbone interact. energy: -0.081 local terms energy: -65.738407 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -11.898 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -235.746800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.746800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.746800 (E_RNA) where: Base-Base interactions energy: -155.145 where: short stacking energy: -67.356 Base-Backbone interact. energy: -0.549 local terms energy: -80.053393 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -230.954106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.954106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.954106 (E_RNA) where: Base-Base interactions energy: -158.112 where: short stacking energy: -72.327 Base-Backbone interact. energy: -0.331 local terms energy: -72.511178 where: bonds (distance) C4'-P energy: -10.147 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -182.325639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.325639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.325639 (E_RNA) where: Base-Base interactions energy: -120.368 where: short stacking energy: -57.175 Base-Backbone interact. energy: 0.126 local terms energy: -62.083752 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -11.126 flat angles C4'-P-C4' energy: -10.800 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -18.740 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: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -177.349616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.349616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.349616 (E_RNA) where: Base-Base interactions energy: -105.935 where: short stacking energy: -57.300 Base-Backbone interact. energy: -1.057 local terms energy: -70.356813 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -9.138 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: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -96.150872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.150872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.150872 (E_RNA) where: Base-Base interactions energy: -33.956 where: short stacking energy: -33.956 Base-Backbone interact. energy: -0.775 local terms energy: -61.419886 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -5.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -148.089120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.089120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.089120 (E_RNA) where: Base-Base interactions energy: -91.461 where: short stacking energy: -37.198 Base-Backbone interact. energy: -0.286 local terms energy: -56.341792 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -9.954 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -9.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -80.987286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.987286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.987286 (E_RNA) where: Base-Base interactions energy: -25.034 where: short stacking energy: -25.034 Base-Backbone interact. energy: -0.288 local terms energy: -55.664407 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -2.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -229.659971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.659971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.659971 (E_RNA) where: Base-Base interactions energy: -148.742 where: short stacking energy: -63.214 Base-Backbone interact. energy: -0.360 local terms energy: -80.558437 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -20.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -240.341151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.341151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.341151 (E_RNA) where: Base-Base interactions energy: -162.140 where: short stacking energy: -70.949 Base-Backbone interact. energy: -0.001 local terms energy: -78.200684 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -11.598 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: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -220.789479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.789479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.789479 (E_RNA) where: Base-Base interactions energy: -150.981 where: short stacking energy: -66.526 Base-Backbone interact. energy: -0.032 local terms energy: -69.776196 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -9.335 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -229.300583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.300583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.300583 (E_RNA) where: Base-Base interactions energy: -150.279 where: short stacking energy: -63.450 Base-Backbone interact. energy: -0.045 local terms energy: -78.977178 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -11.145 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -19.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -208.498221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.498221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.498221 (E_RNA) where: Base-Base interactions energy: -140.041 where: short stacking energy: -63.239 Base-Backbone interact. energy: -0.300 local terms energy: -68.157047 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -11.326 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -198.102400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.102400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.102400 (E_RNA) where: Base-Base interactions energy: -131.348 where: short stacking energy: -58.285 Base-Backbone interact. energy: -0.147 local terms energy: -66.607822 where: bonds (distance) C4'-P energy: -11.484 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -153.658000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.658000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.658000 (E_RNA) where: Base-Base interactions energy: -102.545 where: short stacking energy: -49.579 Base-Backbone interact. energy: -0.019 local terms energy: -51.093316 where: bonds (distance) C4'-P energy: -5.407 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -11.680 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -9.538 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: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -157.675114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.675114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.675114 (E_RNA) where: Base-Base interactions energy: -92.300 where: short stacking energy: -44.233 Base-Backbone interact. energy: -0.096 local terms energy: -65.279243 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -8.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -97.436946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.436946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.436946 (E_RNA) where: Base-Base interactions energy: -46.978 where: short stacking energy: -29.839 Base-Backbone interact. energy: -0.235 local terms energy: -50.223965 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -82.039555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.039555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.039555 (E_RNA) where: Base-Base interactions energy: -32.692 where: short stacking energy: -23.756 Base-Backbone interact. energy: 0.578 local terms energy: -49.924888 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -7.799 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -237.125841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.125841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.125841 (E_RNA) where: Base-Base interactions energy: -155.460 where: short stacking energy: -68.256 Base-Backbone interact. energy: -0.618 local terms energy: -81.047494 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -21.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -235.362486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.362486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.362486 (E_RNA) where: Base-Base interactions energy: -152.825 where: short stacking energy: -72.282 Base-Backbone interact. energy: -0.484 local terms energy: -82.053486 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -23.897 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: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -225.274277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.274277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.274277 (E_RNA) where: Base-Base interactions energy: -157.523 where: short stacking energy: -66.654 Base-Backbone interact. energy: -0.280 local terms energy: -67.471042 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -16.739 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: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -217.897902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.897902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.897902 (E_RNA) where: Base-Base interactions energy: -138.379 where: short stacking energy: -57.743 Base-Backbone interact. energy: -0.575 local terms energy: -78.944045 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -15.534 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: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -213.973393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.973393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.973393 (E_RNA) where: Base-Base interactions energy: -141.913 where: short stacking energy: -67.751 Base-Backbone interact. energy: -0.091 local terms energy: -71.968443 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -19.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -205.104505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.104505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.104505 (E_RNA) where: Base-Base interactions energy: -132.939 where: short stacking energy: -60.428 Base-Backbone interact. energy: -2.968 local terms energy: -69.197730 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -157.826769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.826769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.826769 (E_RNA) where: Base-Base interactions energy: -91.874 where: short stacking energy: -47.461 Base-Backbone interact. energy: 0.413 local terms energy: -66.365681 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -12.787 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: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -149.674102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.674102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.674102 (E_RNA) where: Base-Base interactions energy: -96.007 where: short stacking energy: -47.134 Base-Backbone interact. energy: -0.424 local terms energy: -53.243600 where: bonds (distance) C4'-P energy: -10.637 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -85.362249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.362249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.362249 (E_RNA) where: Base-Base interactions energy: -43.327 where: short stacking energy: -43.116 Base-Backbone interact. energy: -0.225 local terms energy: -41.810346 where: bonds (distance) C4'-P energy: -6.630 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -2.661 tors. eta vs tors. theta energy: -5.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -87.159011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.159011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.159011 (E_RNA) where: Base-Base interactions energy: -46.952 where: short stacking energy: -34.955 Base-Backbone interact. energy: -0.245 local terms energy: -39.962108 where: bonds (distance) C4'-P energy: -7.100 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -10.819 flat angles P-C4'-P energy: -2.152 tors. eta vs tors. theta energy: -6.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -235.511827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.511827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.511827 (E_RNA) where: Base-Base interactions energy: -151.530 where: short stacking energy: -71.897 Base-Backbone interact. energy: -0.006 local terms energy: -83.975568 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -23.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -233.633254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.633254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.633254 (E_RNA) where: Base-Base interactions energy: -154.803 where: short stacking energy: -63.153 Base-Backbone interact. energy: -0.827 local terms energy: -78.003095 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -219.324377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.324377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.324377 (E_RNA) where: Base-Base interactions energy: -147.724 where: short stacking energy: -68.273 Base-Backbone interact. energy: -0.136 local terms energy: -71.463900 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -210.378157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.378157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.378157 (E_RNA) where: Base-Base interactions energy: -133.813 where: short stacking energy: -59.322 Base-Backbone interact. energy: -0.531 local terms energy: -76.034246 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -11.445 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -209.363019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.363019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.363019 (E_RNA) where: Base-Base interactions energy: -137.638 where: short stacking energy: -64.507 Base-Backbone interact. energy: -0.003 local terms energy: -71.722432 where: bonds (distance) C4'-P energy: -8.688 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -17.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -232.692111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.692111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.692111 (E_RNA) where: Base-Base interactions energy: -159.234 where: short stacking energy: -62.097 Base-Backbone interact. energy: -0.005 local terms energy: -73.453210 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -9.557 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -17.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -170.404592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.404592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.404592 (E_RNA) where: Base-Base interactions energy: -108.412 where: short stacking energy: -50.652 Base-Backbone interact. energy: -0.158 local terms energy: -61.834911 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -9.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -146.840060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.840060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.840060 (E_RNA) where: Base-Base interactions energy: -81.276 where: short stacking energy: -39.784 Base-Backbone interact. energy: -0.161 local terms energy: -65.403014 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -11.647 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -11.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -101.498938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.498938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.498938 (E_RNA) where: Base-Base interactions energy: -55.432 where: short stacking energy: -30.852 Base-Backbone interact. energy: 0.164 local terms energy: -46.231767 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -10.276 flat angles C4'-P-C4' energy: -10.080 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -83.190762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.190762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.190762 (E_RNA) where: Base-Base interactions energy: -31.930 where: short stacking energy: -31.555 Base-Backbone interact. energy: -0.048 local terms energy: -51.212447 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -9.690 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -243.791325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.791325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.791325 (E_RNA) where: Base-Base interactions energy: -164.244 where: short stacking energy: -75.840 Base-Backbone interact. energy: -0.390 local terms energy: -79.157066 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -218.524065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.524065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.524065 (E_RNA) where: Base-Base interactions energy: -145.911 where: short stacking energy: -64.786 Base-Backbone interact. energy: -0.198 local terms energy: -72.414946 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -12.500 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -221.790823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.790823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.790823 (E_RNA) where: Base-Base interactions energy: -145.827 where: short stacking energy: -55.326 Base-Backbone interact. energy: -0.353 local terms energy: -75.610655 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -19.575 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: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -226.556681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.556681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.556681 (E_RNA) where: Base-Base interactions energy: -144.018 where: short stacking energy: -64.860 Base-Backbone interact. energy: -0.698 local terms energy: -81.840437 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -9.993 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: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -194.129473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.129473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.129473 (E_RNA) where: Base-Base interactions energy: -120.863 where: short stacking energy: -54.392 Base-Backbone interact. energy: -0.213 local terms energy: -73.052992 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -18.751 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: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -182.924678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.924678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.924678 (E_RNA) where: Base-Base interactions energy: -113.943 where: short stacking energy: -48.052 Base-Backbone interact. energy: -0.074 local terms energy: -68.908541 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -3.966 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -164.765826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.765826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.765826 (E_RNA) where: Base-Base interactions energy: -103.830 where: short stacking energy: -44.256 Base-Backbone interact. energy: -0.080 local terms energy: -60.855519 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -11.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -157.121858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.121858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.121858 (E_RNA) where: Base-Base interactions energy: -96.177 where: short stacking energy: -49.418 Base-Backbone interact. energy: -1.204 local terms energy: -59.740932 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -12.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -103.085795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.085795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.085795 (E_RNA) where: Base-Base interactions energy: -46.643 where: short stacking energy: -27.134 Base-Backbone interact. energy: 1.241 local terms energy: -57.683467 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -2.577 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: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -78.438632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.438632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.438632 (E_RNA) where: Base-Base interactions energy: -35.848 where: short stacking energy: -35.848 Base-Backbone interact. energy: -0.184 local terms energy: -42.406054 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -11.077 flat angles C4'-P-C4' energy: -8.664 flat angles P-C4'-P energy: -4.201 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -243.172596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.172596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.172596 (E_RNA) where: Base-Base interactions energy: -158.394 where: short stacking energy: -70.538 Base-Backbone interact. energy: -0.294 local terms energy: -84.484234 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -11.216 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -227.818212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.818212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.818212 (E_RNA) where: Base-Base interactions energy: -148.049 where: short stacking energy: -65.266 Base-Backbone interact. energy: -1.417 local terms energy: -78.352503 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -17.460 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: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -239.562079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.562079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.562079 (E_RNA) where: Base-Base interactions energy: -163.580 where: short stacking energy: -71.614 Base-Backbone interact. energy: -0.306 local terms energy: -75.676769 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -222.730482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.730482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.730482 (E_RNA) where: Base-Base interactions energy: -148.631 where: short stacking energy: -61.509 Base-Backbone interact. energy: -0.191 local terms energy: -73.907894 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -21.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -196.457853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.457853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.457853 (E_RNA) where: Base-Base interactions energy: -131.377 where: short stacking energy: -58.839 Base-Backbone interact. energy: -0.166 local terms energy: -64.914823 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -12.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -186.491159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.491159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.491159 (E_RNA) where: Base-Base interactions energy: -115.628 where: short stacking energy: -58.848 Base-Backbone interact. energy: -1.092 local terms energy: -69.771566 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -170.414488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.414488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.414488 (E_RNA) where: Base-Base interactions energy: -108.883 where: short stacking energy: -57.044 Base-Backbone interact. energy: 1.278 local terms energy: -62.809763 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -7.077 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -174.631302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.631302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.631302 (E_RNA) where: Base-Base interactions energy: -112.958 where: short stacking energy: -48.858 Base-Backbone interact. energy: 0.596 local terms energy: -62.269410 where: bonds (distance) C4'-P energy: -8.988 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -10.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -95.531232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.531232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.531232 (E_RNA) where: Base-Base interactions energy: -36.393 where: short stacking energy: -35.021 Base-Backbone interact. energy: -1.057 local terms energy: -58.081378 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -3.939 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: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -91.362945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.362945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.362945 (E_RNA) where: Base-Base interactions energy: -43.216 where: short stacking energy: -34.974 Base-Backbone interact. energy: -0.088 local terms energy: -48.059236 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -11.077 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -3.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -249.930684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.930684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.930684 (E_RNA) where: Base-Base interactions energy: -167.517 where: short stacking energy: -70.999 Base-Backbone interact. energy: -0.072 local terms energy: -82.341800 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -22.909 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: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -230.826035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.826035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.826035 (E_RNA) where: Base-Base interactions energy: -149.545 where: short stacking energy: -70.817 Base-Backbone interact. energy: -0.051 local terms energy: -81.230533 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -231.466839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.466839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.466839 (E_RNA) where: Base-Base interactions energy: -152.738 where: short stacking energy: -69.168 Base-Backbone interact. energy: -0.128 local terms energy: -78.600255 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -232.218664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.218664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.218664 (E_RNA) where: Base-Base interactions energy: -156.058 where: short stacking energy: -73.316 Base-Backbone interact. energy: -0.028 local terms energy: -76.133265 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -24.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -176.257788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.257788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.257788 (E_RNA) where: Base-Base interactions energy: -107.851 where: short stacking energy: -54.320 Base-Backbone interact. energy: -0.128 local terms energy: -68.279168 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -16.428 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: 410 Temperature: 1.150000 Total energy: -209.243180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.243180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.243180 (E_RNA) where: Base-Base interactions energy: -134.714 where: short stacking energy: -59.302 Base-Backbone interact. energy: 4.271 local terms energy: -78.800532 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -160.164252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.164252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.164252 (E_RNA) where: Base-Base interactions energy: -97.673 where: short stacking energy: -54.790 Base-Backbone interact. energy: -0.002 local terms energy: -62.489098 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -10.635 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -154.598573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.598573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.598573 (E_RNA) where: Base-Base interactions energy: -92.052 where: short stacking energy: -41.809 Base-Backbone interact. energy: -0.136 local terms energy: -62.410993 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -9.510 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -10.999 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: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -97.695586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.695586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.695586 (E_RNA) where: Base-Base interactions energy: -37.340 where: short stacking energy: -33.699 Base-Backbone interact. energy: -0.492 local terms energy: -59.864066 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -10.477 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: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -81.803912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.803912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.803912 (E_RNA) where: Base-Base interactions energy: -35.302 where: short stacking energy: -25.706 Base-Backbone interact. energy: -0.507 local terms energy: -45.995301 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: 4.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -245.991640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.991640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.991640 (E_RNA) where: Base-Base interactions energy: -171.006 where: short stacking energy: -68.883 Base-Backbone interact. energy: -0.275 local terms energy: -74.710384 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -226.337281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.337281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.337281 (E_RNA) where: Base-Base interactions energy: -152.962 where: short stacking energy: -68.899 Base-Backbone interact. energy: -0.328 local terms energy: -73.047082 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -13.090 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -223.200626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.200626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.200626 (E_RNA) where: Base-Base interactions energy: -147.334 where: short stacking energy: -65.838 Base-Backbone interact. energy: -0.049 local terms energy: -75.817025 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -21.350 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: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -230.055532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.055532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.055532 (E_RNA) where: Base-Base interactions energy: -153.750 where: short stacking energy: -63.690 Base-Backbone interact. energy: -0.003 local terms energy: -76.302577 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -168.573507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.573507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.573507 (E_RNA) where: Base-Base interactions energy: -114.038 where: short stacking energy: -47.195 Base-Backbone interact. energy: 0.020 local terms energy: -54.555447 where: bonds (distance) C4'-P energy: -8.755 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -8.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -213.741114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.741114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.741114 (E_RNA) where: Base-Base interactions energy: -141.631 where: short stacking energy: -60.675 Base-Backbone interact. energy: -0.509 local terms energy: -71.600934 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -166.961880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.961880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.961880 (E_RNA) where: Base-Base interactions energy: -112.419 where: short stacking energy: -55.947 Base-Backbone interact. energy: -0.007 local terms energy: -54.535572 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -9.225 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -7.099 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: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -137.805941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.805941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.805941 (E_RNA) where: Base-Base interactions energy: -90.065 where: short stacking energy: -52.187 Base-Backbone interact. energy: -0.209 local terms energy: -47.531157 where: bonds (distance) C4'-P energy: -10.192 bonds (distance) P-C4' energy: -8.002 flat angles C4'-P-C4' energy: -9.561 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -11.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -90.542429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.542429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.542429 (E_RNA) where: Base-Base interactions energy: -34.252 where: short stacking energy: -34.252 Base-Backbone interact. energy: -0.567 local terms energy: -55.722900 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -10.164 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -78.963374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.963374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.963374 (E_RNA) where: Base-Base interactions energy: -27.943 where: short stacking energy: -27.943 Base-Backbone interact. energy: -0.257 local terms energy: -50.762908 where: bonds (distance) C4'-P energy: -8.877 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -11.437 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -4.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -238.882758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.882758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.882758 (E_RNA) where: Base-Base interactions energy: -158.993 where: short stacking energy: -67.125 Base-Backbone interact. energy: -0.015 local terms energy: -79.874723 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -238.850141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.850141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.850141 (E_RNA) where: Base-Base interactions energy: -163.847 where: short stacking energy: -71.252 Base-Backbone interact. energy: -0.350 local terms energy: -74.652899 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -22.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -239.922403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.922403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.922403 (E_RNA) where: Base-Base interactions energy: -158.379 where: short stacking energy: -69.744 Base-Backbone interact. energy: -0.007 local terms energy: -81.537204 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -19.800 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: 412 Temperature: 1.050000 Total energy: -226.255818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.255818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.255818 (E_RNA) where: Base-Base interactions energy: -147.074 where: short stacking energy: -64.858 Base-Backbone interact. energy: -0.012 local terms energy: -79.169146 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -22.646 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: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -198.665733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.665733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.665733 (E_RNA) where: Base-Base interactions energy: -131.556 where: short stacking energy: -57.704 Base-Backbone interact. energy: 1.270 local terms energy: -68.379068 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -10.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -164.672960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.672960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.672960 (E_RNA) where: Base-Base interactions energy: -108.592 where: short stacking energy: -52.967 Base-Backbone interact. energy: -0.278 local terms energy: -55.803136 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -8.327 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -9.306 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: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -175.074399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.074399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.074399 (E_RNA) where: Base-Base interactions energy: -109.865 where: short stacking energy: -51.788 Base-Backbone interact. energy: 1.000 local terms energy: -66.209520 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -10.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -155.433883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.433883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.433883 (E_RNA) where: Base-Base interactions energy: -93.980 where: short stacking energy: -45.228 Base-Backbone interact. energy: -0.162 local terms energy: -61.291667 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -13.970 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: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -84.725128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.725128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.725128 (E_RNA) where: Base-Base interactions energy: -33.709 where: short stacking energy: -33.709 Base-Backbone interact. energy: -0.020 local terms energy: -50.995247 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -8.945 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -76.150441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.150441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.150441 (E_RNA) where: Base-Base interactions energy: -32.204 where: short stacking energy: -32.204 Base-Backbone interact. energy: -0.064 local terms energy: -43.882314 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -2.932 tors. eta vs tors. theta energy: -3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -249.794980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.794980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.794980 (E_RNA) where: Base-Base interactions energy: -166.049 where: short stacking energy: -71.558 Base-Backbone interact. energy: -0.090 local terms energy: -83.656288 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -23.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -244.810395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.810395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.810395 (E_RNA) where: Base-Base interactions energy: -164.295 where: short stacking energy: -77.704 Base-Backbone interact. energy: -0.001 local terms energy: -80.514380 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -236.580480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.580480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.580480 (E_RNA) where: Base-Base interactions energy: -159.143 where: short stacking energy: -70.957 Base-Backbone interact. energy: -0.725 local terms energy: -76.712703 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -10.869 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: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -218.669641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.669641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.669641 (E_RNA) where: Base-Base interactions energy: -141.851 where: short stacking energy: -69.438 Base-Backbone interact. energy: -0.686 local terms energy: -76.132279 where: bonds (distance) C4'-P energy: -10.484 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -193.328944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.328944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.328944 (E_RNA) where: Base-Base interactions energy: -124.429 where: short stacking energy: -58.295 Base-Backbone interact. energy: -0.397 local terms energy: -68.502323 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -19.017 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: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -199.325629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.325629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.325629 (E_RNA) where: Base-Base interactions energy: -127.758 where: short stacking energy: -58.345 Base-Backbone interact. energy: -0.188 local terms energy: -71.379665 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -204.202083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.202083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.202083 (E_RNA) where: Base-Base interactions energy: -132.448 where: short stacking energy: -56.337 Base-Backbone interact. energy: -0.407 local terms energy: -71.347171 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -159.947746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.947746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.947746 (E_RNA) where: Base-Base interactions energy: -100.107 where: short stacking energy: -40.739 Base-Backbone interact. energy: -0.226 local terms energy: -59.614874 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -76.440457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.440457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.440457 (E_RNA) where: Base-Base interactions energy: -28.506 where: short stacking energy: -19.152 Base-Backbone interact. energy: 1.037 local terms energy: -48.971360 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -5.926 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: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -80.963275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.963275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.963275 (E_RNA) where: Base-Base interactions energy: -29.499 where: short stacking energy: -29.499 Base-Backbone interact. energy: -0.563 local terms energy: -50.901381 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -4.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -243.634049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.634049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.634049 (E_RNA) where: Base-Base interactions energy: -162.982 where: short stacking energy: -70.284 Base-Backbone interact. energy: -0.847 local terms energy: -79.805666 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -9.696 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: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -236.739888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.739888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.739888 (E_RNA) where: Base-Base interactions energy: -163.736 where: short stacking energy: -70.750 Base-Backbone interact. energy: -0.002 local terms energy: -73.001807 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -219.871946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.871946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.871946 (E_RNA) where: Base-Base interactions energy: -146.882 where: short stacking energy: -66.452 Base-Backbone interact. energy: -0.093 local terms energy: -72.896776 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -220.475737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.475737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.475737 (E_RNA) where: Base-Base interactions energy: -145.572 where: short stacking energy: -58.493 Base-Backbone interact. energy: -0.054 local terms energy: -74.850363 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -15.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -188.861110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.861110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.861110 (E_RNA) where: Base-Base interactions energy: -121.304 where: short stacking energy: -59.815 Base-Backbone interact. energy: 0.061 local terms energy: -67.617539 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -11.276 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -16.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -180.809140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.809140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.809140 (E_RNA) where: Base-Base interactions energy: -111.772 where: short stacking energy: -54.973 Base-Backbone interact. energy: -1.098 local terms energy: -67.938657 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -9.201 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: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -212.566886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.566886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.566886 (E_RNA) where: Base-Base interactions energy: -151.560 where: short stacking energy: -63.447 Base-Backbone interact. energy: -0.007 local terms energy: -60.999704 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -5.404 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -18.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -153.732103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.732103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.732103 (E_RNA) where: Base-Base interactions energy: -93.183 where: short stacking energy: -56.319 Base-Backbone interact. energy: -0.043 local terms energy: -60.505804 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -8.475 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -86.891310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.891310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.891310 (E_RNA) where: Base-Base interactions energy: -42.639 where: short stacking energy: -42.639 Base-Backbone interact. energy: 1.818 local terms energy: -46.070909 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: 1.331 tors. eta vs tors. theta energy: -3.363 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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -91.654913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.654913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.654913 (E_RNA) where: Base-Base interactions energy: -37.695 where: short stacking energy: -37.695 Base-Backbone interact. energy: -0.140 local terms energy: -53.819125 where: bonds (distance) C4'-P energy: -9.726 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -246.887885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.887885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.887885 (E_RNA) where: Base-Base interactions energy: -168.429 where: short stacking energy: -73.005 Base-Backbone interact. energy: -0.035 local terms energy: -78.424170 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -22.291 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: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -230.168446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.168446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.168446 (E_RNA) where: Base-Base interactions energy: -154.840 where: short stacking energy: -71.611 Base-Backbone interact. energy: -0.487 local terms energy: -74.841252 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -11.186 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: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -229.856292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.856292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.856292 (E_RNA) where: Base-Base interactions energy: -154.405 where: short stacking energy: -63.411 Base-Backbone interact. energy: -0.298 local terms energy: -75.153501 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -17.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -222.956285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.956285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.956285 (E_RNA) where: Base-Base interactions energy: -146.124 where: short stacking energy: -62.787 Base-Backbone interact. energy: -0.076 local terms energy: -76.755842 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -19.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -198.825920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.825920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.825920 (E_RNA) where: Base-Base interactions energy: -135.921 where: short stacking energy: -68.141 Base-Backbone interact. energy: -0.007 local terms energy: -62.898249 where: bonds (distance) C4'-P energy: -8.995 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -14.539 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: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -209.208241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.208241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.208241 (E_RNA) where: Base-Base interactions energy: -131.867 where: short stacking energy: -60.312 Base-Backbone interact. energy: 0.331 local terms energy: -77.672689 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -167.665366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.665366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.665366 (E_RNA) where: Base-Base interactions energy: -104.339 where: short stacking energy: -44.067 Base-Backbone interact. energy: -0.570 local terms energy: -62.756551 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -9.678 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -10.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -165.543659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.543659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.543659 (E_RNA) where: Base-Base interactions energy: -107.360 where: short stacking energy: -54.349 Base-Backbone interact. energy: -0.054 local terms energy: -58.129318 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -12.050 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -97.798039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.798039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.798039 (E_RNA) where: Base-Base interactions energy: -43.504 where: short stacking energy: -34.578 Base-Backbone interact. energy: -0.572 local terms energy: -53.721599 where: bonds (distance) C4'-P energy: -10.629 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -4.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -78.036111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.036111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.036111 (E_RNA) where: Base-Base interactions energy: -32.496 where: short stacking energy: -30.723 Base-Backbone interact. energy: -1.207 local terms energy: -44.333601 where: bonds (distance) C4'-P energy: -8.760 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -10.366 flat angles P-C4'-P energy: -3.929 tors. eta vs tors. theta energy: -6.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -237.613069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.613069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.613069 (E_RNA) where: Base-Base interactions energy: -159.943 where: short stacking energy: -74.422 Base-Backbone interact. energy: -0.209 local terms energy: -77.461102 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -21.393 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: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -238.904735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.904735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.904735 (E_RNA) where: Base-Base interactions energy: -158.358 where: short stacking energy: -62.527 Base-Backbone interact. energy: -0.625 local terms energy: -79.922176 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -226.827708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.827708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.827708 (E_RNA) where: Base-Base interactions energy: -146.538 where: short stacking energy: -72.171 Base-Backbone interact. energy: -0.177 local terms energy: -80.112298 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -218.834074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.834074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.834074 (E_RNA) where: Base-Base interactions energy: -143.213 where: short stacking energy: -67.004 Base-Backbone interact. energy: -0.116 local terms energy: -75.505160 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -18.767 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: 416 Temperature: 1.100000 Total energy: -201.058577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.058577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.058577 (E_RNA) where: Base-Base interactions energy: -120.532 where: short stacking energy: -53.315 Base-Backbone interact. energy: -0.223 local terms energy: -80.303964 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -16.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -209.910658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.910658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.910658 (E_RNA) where: Base-Base interactions energy: -137.956 where: short stacking energy: -61.679 Base-Backbone interact. energy: -0.141 local terms energy: -71.813769 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -15.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -191.893640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.893640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.893640 (E_RNA) where: Base-Base interactions energy: -119.165 where: short stacking energy: -61.794 Base-Backbone interact. energy: -0.016 local terms energy: -72.712917 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -146.307555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.307555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.307555 (E_RNA) where: Base-Base interactions energy: -96.492 where: short stacking energy: -44.051 Base-Backbone interact. energy: -0.804 local terms energy: -49.011524 where: bonds (distance) C4'-P energy: -9.748 bonds (distance) P-C4' energy: -12.413 flat angles C4'-P-C4' energy: -5.787 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -7.708 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: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -91.693117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.693117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.693117 (E_RNA) where: Base-Base interactions energy: -36.299 where: short stacking energy: -36.299 Base-Backbone interact. energy: -0.057 local terms energy: -55.337591 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -11.243 flat angles P-C4'-P energy: -6.740 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: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -83.798331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.798331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.798331 (E_RNA) where: Base-Base interactions energy: -32.914 where: short stacking energy: -27.156 Base-Backbone interact. energy: -0.169 local terms energy: -50.714571 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -9.690 flat angles P-C4'-P energy: -5.262 tors. eta vs tors. theta energy: -3.583 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: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -232.957437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.957437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.957437 (E_RNA) where: Base-Base interactions energy: -152.947 where: short stacking energy: -72.344 Base-Backbone interact. energy: -0.095 local terms energy: -79.915523 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -225.050693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.050693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.050693 (E_RNA) where: Base-Base interactions energy: -148.428 where: short stacking energy: -62.600 Base-Backbone interact. energy: 0.163 local terms energy: -76.786091 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -19.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -228.922451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.922451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.922451 (E_RNA) where: Base-Base interactions energy: -153.531 where: short stacking energy: -60.603 Base-Backbone interact. energy: -1.267 local terms energy: -74.124860 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -18.567 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: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -213.675728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.675728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.675728 (E_RNA) where: Base-Base interactions energy: -144.341 where: short stacking energy: -56.189 Base-Backbone interact. energy: -1.119 local terms energy: -68.215660 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -17.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -199.044030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.044030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.044030 (E_RNA) where: Base-Base interactions energy: -122.407 where: short stacking energy: -58.792 Base-Backbone interact. energy: -0.328 local terms energy: -76.308966 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -15.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -217.876181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.876181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.876181 (E_RNA) where: Base-Base interactions energy: -149.500 where: short stacking energy: -58.237 Base-Backbone interact. energy: -0.350 local terms energy: -68.026173 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -11.672 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -10.743 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: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -180.486158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.486158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.486158 (E_RNA) where: Base-Base interactions energy: -107.085 where: short stacking energy: -60.666 Base-Backbone interact. energy: -0.006 local terms energy: -73.395112 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -149.241251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.241251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.241251 (E_RNA) where: Base-Base interactions energy: -96.135 where: short stacking energy: -51.629 Base-Backbone interact. energy: -0.168 local terms energy: -52.938490 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -1.915 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: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -92.362522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.362522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.362522 (E_RNA) where: Base-Base interactions energy: -36.621 where: short stacking energy: -37.021 Base-Backbone interact. energy: -0.025 local terms energy: -55.716530 where: bonds (distance) C4'-P energy: -10.636 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -6.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -76.508186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.508186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.508186 (E_RNA) where: Base-Base interactions energy: -22.743 where: short stacking energy: -19.668 Base-Backbone interact. energy: -0.085 local terms energy: -53.680746 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -6.826 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: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -227.047432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.047432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.047432 (E_RNA) where: Base-Base interactions energy: -143.925 where: short stacking energy: -71.519 Base-Backbone interact. energy: -0.031 local terms energy: -83.091825 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -13.149 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: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -222.157784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.157784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.157784 (E_RNA) where: Base-Base interactions energy: -142.116 where: short stacking energy: -64.682 Base-Backbone interact. energy: -0.117 local terms energy: -79.925525 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -13.001 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: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -239.342505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.342505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.342505 (E_RNA) where: Base-Base interactions energy: -158.359 where: short stacking energy: -76.914 Base-Backbone interact. energy: -2.027 local terms energy: -78.956013 where: bonds (distance) C4'-P energy: -10.528 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -8.548 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: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -206.940135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.940135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.940135 (E_RNA) where: Base-Base interactions energy: -132.478 where: short stacking energy: -65.389 Base-Backbone interact. energy: -0.069 local terms energy: -74.393994 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -16.048 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: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -216.191129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.191129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.191129 (E_RNA) where: Base-Base interactions energy: -147.489 where: short stacking energy: -62.083 Base-Backbone interact. energy: -1.840 local terms energy: -66.862149 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -11.765 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -17.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -191.608470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.608470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.608470 (E_RNA) where: Base-Base interactions energy: -123.104 where: short stacking energy: -60.183 Base-Backbone interact. energy: -0.448 local terms energy: -68.056271 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -11.568 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -16.751 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: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -190.770974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.770974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.770974 (E_RNA) where: Base-Base interactions energy: -119.818 where: short stacking energy: -57.097 Base-Backbone interact. energy: -0.726 local terms energy: -70.226750 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -16.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -167.908259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.908259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.908259 (E_RNA) where: Base-Base interactions energy: -112.258 where: short stacking energy: -51.015 Base-Backbone interact. energy: -1.245 local terms energy: -54.404818 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -9.816 flat angles C4'-P-C4' energy: -9.334 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -10.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -79.726228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.726228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.726228 (E_RNA) where: Base-Base interactions energy: -30.130 where: short stacking energy: -27.451 Base-Backbone interact. energy: -0.130 local terms energy: -49.466071 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -10.522 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: 1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -80.470949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.470949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.470949 (E_RNA) where: Base-Base interactions energy: -34.560 where: short stacking energy: -26.699 Base-Backbone interact. energy: -0.052 local terms energy: -45.859647 where: bonds (distance) C4'-P energy: -8.548 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -1.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -227.870301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.870301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.870301 (E_RNA) where: Base-Base interactions energy: -148.436 where: short stacking energy: -65.367 Base-Backbone interact. energy: -0.076 local terms energy: -79.358027 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -21.419 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: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -237.666779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.666779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.666779 (E_RNA) where: Base-Base interactions energy: -157.758 where: short stacking energy: -66.622 Base-Backbone interact. energy: 0.196 local terms energy: -80.104855 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -20.644 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: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -228.204766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.204766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.204766 (E_RNA) where: Base-Base interactions energy: -150.295 where: short stacking energy: -65.718 Base-Backbone interact. energy: -0.148 local terms energy: -77.761887 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -13.427 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -17.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -215.146919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.146919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.146919 (E_RNA) where: Base-Base interactions energy: -143.503 where: short stacking energy: -73.318 Base-Backbone interact. energy: 0.135 local terms energy: -71.779249 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -19.574 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: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -177.898765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.898765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.898765 (E_RNA) where: Base-Base interactions energy: -103.449 where: short stacking energy: -48.059 Base-Backbone interact. energy: -0.142 local terms energy: -74.307884 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -12.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -207.748133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.748133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.748133 (E_RNA) where: Base-Base interactions energy: -137.680 where: short stacking energy: -59.211 Base-Backbone interact. energy: -0.105 local terms energy: -69.962897 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -16.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -183.105346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.105346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.105346 (E_RNA) where: Base-Base interactions energy: -123.179 where: short stacking energy: -65.618 Base-Backbone interact. energy: -0.005 local terms energy: -59.921426 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -12.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -162.416646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.416646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.416646 (E_RNA) where: Base-Base interactions energy: -92.620 where: short stacking energy: -39.103 Base-Backbone interact. energy: -1.601 local terms energy: -68.195098 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -8.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -83.496862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.496862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.496862 (E_RNA) where: Base-Base interactions energy: -25.189 where: short stacking energy: -25.189 Base-Backbone interact. energy: -0.209 local terms energy: -58.098945 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -2.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -79.906430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.906430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.906430 (E_RNA) where: Base-Base interactions energy: -27.800 where: short stacking energy: -27.800 Base-Backbone interact. energy: -0.130 local terms energy: -51.975765 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -4.972 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: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -238.097198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.097198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.097198 (E_RNA) where: Base-Base interactions energy: -157.306 where: short stacking energy: -66.496 Base-Backbone interact. energy: -0.510 local terms energy: -80.281932 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -20.184 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: 420 Temperature: 0.950000 Total energy: -236.225131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.225131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.225131 (E_RNA) where: Base-Base interactions energy: -152.631 where: short stacking energy: -70.888 Base-Backbone interact. energy: -0.429 local terms energy: -83.165277 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -23.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -238.083727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.083727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.083727 (E_RNA) where: Base-Base interactions energy: -159.351 where: short stacking energy: -72.688 Base-Backbone interact. energy: -0.033 local terms energy: -78.699912 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -12.430 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: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -209.508520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.508520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.508520 (E_RNA) where: Base-Base interactions energy: -132.859 where: short stacking energy: -68.013 Base-Backbone interact. energy: -0.084 local terms energy: -76.565377 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -18.193 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: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -197.154353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.154353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.154353 (E_RNA) where: Base-Base interactions energy: -132.108 where: short stacking energy: -59.908 Base-Backbone interact. energy: -0.081 local terms energy: -64.965179 where: bonds (distance) C4'-P energy: -10.063 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -9.490 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -15.698 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: 420 Temperature: 1.150000 Total energy: -180.562881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.562881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.562881 (E_RNA) where: Base-Base interactions energy: -121.834 where: short stacking energy: -51.153 Base-Backbone interact. energy: 0.315 local terms energy: -59.044379 where: bonds (distance) C4'-P energy: -10.408 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -9.837 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: 420 Temperature: 1.200000 Total energy: -188.332110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.332110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.332110 (E_RNA) where: Base-Base interactions energy: -124.778 where: short stacking energy: -64.271 Base-Backbone interact. energy: -0.133 local terms energy: -63.421016 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -3.696 tors. eta vs tors. theta energy: -13.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -166.072051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.072051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.072051 (E_RNA) where: Base-Base interactions energy: -108.281 where: short stacking energy: -59.024 Base-Backbone interact. energy: -1.198 local terms energy: -56.593014 where: bonds (distance) C4'-P energy: -4.840 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -12.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -84.212235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.212235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.212235 (E_RNA) where: Base-Base interactions energy: -29.952 where: short stacking energy: -29.952 Base-Backbone interact. energy: -0.068 local terms energy: -54.191889 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -9.167 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -4.875 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: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -80.686524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.686524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.686524 (E_RNA) where: Base-Base interactions energy: -28.001 where: short stacking energy: -27.653 Base-Backbone interact. energy: -0.102 local terms energy: -52.583832 where: bonds (distance) C4'-P energy: -10.448 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -240.859983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.859983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.859983 (E_RNA) where: Base-Base interactions energy: -164.485 where: short stacking energy: -72.102 Base-Backbone interact. energy: -1.613 local terms energy: -74.761818 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -11.214 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: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -228.804637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.804637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.804637 (E_RNA) where: Base-Base interactions energy: -155.957 where: short stacking energy: -64.586 Base-Backbone interact. energy: -0.099 local terms energy: -72.747786 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -20.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -224.582566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.582566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.582566 (E_RNA) where: Base-Base interactions energy: -144.347 where: short stacking energy: -64.586 Base-Backbone interact. energy: -0.034 local terms energy: -80.201303 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -22.228 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: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -222.480417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.480417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.480417 (E_RNA) where: Base-Base interactions energy: -141.301 where: short stacking energy: -71.737 Base-Backbone interact. energy: -0.084 local terms energy: -81.096022 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -209.119341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.119341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.119341 (E_RNA) where: Base-Base interactions energy: -133.664 where: short stacking energy: -69.417 Base-Backbone interact. energy: 0.573 local terms energy: -76.027761 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -10.174 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: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -167.480508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.480508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.480508 (E_RNA) where: Base-Base interactions energy: -111.170 where: short stacking energy: -46.445 Base-Backbone interact. energy: -0.847 local terms energy: -55.463383 where: bonds (distance) C4'-P energy: -10.247 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -2.379 tors. eta vs tors. theta energy: -12.306 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: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -165.349856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.349856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.349856 (E_RNA) where: Base-Base interactions energy: -100.444 where: short stacking energy: -42.961 Base-Backbone interact. energy: -0.349 local terms energy: -64.556214 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -12.359 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: 421 Temperature: 1.250000 Total energy: -178.876485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.876485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.876485 (E_RNA) where: Base-Base interactions energy: -117.342 where: short stacking energy: -47.901 Base-Backbone interact. energy: -0.683 local terms energy: -60.851100 where: bonds (distance) C4'-P energy: -10.458 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -11.502 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: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -79.134806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.134806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.134806 (E_RNA) where: Base-Base interactions energy: -36.968 where: short stacking energy: -28.744 Base-Backbone interact. energy: 1.555 local terms energy: -43.721295 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -4.722 tors. eta vs tors. theta energy: -0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -84.250032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.250032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.250032 (E_RNA) where: Base-Base interactions energy: -30.365 where: short stacking energy: -22.554 Base-Backbone interact. energy: -0.216 local terms energy: -53.669903 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -8.184 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -238.657950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.657950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.657950 (E_RNA) where: Base-Base interactions energy: -167.660 where: short stacking energy: -77.910 Base-Backbone interact. energy: -0.860 local terms energy: -70.138160 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -10.826 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -22.656 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: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -241.801523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.801523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.801523 (E_RNA) where: Base-Base interactions energy: -171.955 where: short stacking energy: -73.194 Base-Backbone interact. energy: -0.878 local terms energy: -68.968783 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -9.558 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -221.327605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.327605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.327605 (E_RNA) where: Base-Base interactions energy: -143.970 where: short stacking energy: -67.778 Base-Backbone interact. energy: -0.032 local terms energy: -77.325563 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -225.271765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.271765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.271765 (E_RNA) where: Base-Base interactions energy: -151.144 where: short stacking energy: -66.590 Base-Backbone interact. energy: -0.227 local terms energy: -73.899858 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -19.205 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: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -183.884321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.884321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.884321 (E_RNA) where: Base-Base interactions energy: -110.792 where: short stacking energy: -53.351 Base-Backbone interact. energy: -0.087 local terms energy: -73.005178 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -208.033051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.033051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.033051 (E_RNA) where: Base-Base interactions energy: -138.012 where: short stacking energy: -65.890 Base-Backbone interact. energy: -0.071 local terms energy: -69.950053 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -171.680197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.680197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.680197 (E_RNA) where: Base-Base interactions energy: -98.863 where: short stacking energy: -52.806 Base-Backbone interact. energy: -1.845 local terms energy: -70.971497 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -158.613028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.613028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.613028 (E_RNA) where: Base-Base interactions energy: -92.128 where: short stacking energy: -42.196 Base-Backbone interact. energy: -0.096 local terms energy: -66.389284 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -7.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -90.742600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.742600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.742600 (E_RNA) where: Base-Base interactions energy: -39.743 where: short stacking energy: -29.880 Base-Backbone interact. energy: -0.912 local terms energy: -50.088113 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -2.514 tors. eta vs tors. theta energy: -4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -105.700274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.700274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.700274 (E_RNA) where: Base-Base interactions energy: -43.676 where: short stacking energy: -37.787 Base-Backbone interact. energy: -0.247 local terms energy: -61.776794 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -7.034 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: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -244.532113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.532113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.532113 (E_RNA) where: Base-Base interactions energy: -170.628 where: short stacking energy: -73.605 Base-Backbone interact. energy: -0.011 local terms energy: -73.893733 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -228.857066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.857066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.857066 (E_RNA) where: Base-Base interactions energy: -141.657 where: short stacking energy: -67.994 Base-Backbone interact. energy: -0.454 local terms energy: -86.746110 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -244.700368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.700368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.700368 (E_RNA) where: Base-Base interactions energy: -168.561 where: short stacking energy: -69.847 Base-Backbone interact. energy: -0.496 local terms energy: -75.643437 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -10.014 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: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -236.140204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.140204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.140204 (E_RNA) where: Base-Base interactions energy: -162.347 where: short stacking energy: -69.358 Base-Backbone interact. energy: -0.109 local terms energy: -73.684302 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -22.470 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: 423 Temperature: 1.100000 Total energy: -189.437170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.437170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.437170 (E_RNA) where: Base-Base interactions energy: -123.007 where: short stacking energy: -59.311 Base-Backbone interact. energy: -0.763 local terms energy: -65.667143 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -14.744 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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -230.257317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.257317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.257317 (E_RNA) where: Base-Base interactions energy: -154.842 where: short stacking energy: -65.700 Base-Backbone interact. energy: -0.191 local terms energy: -75.224814 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -169.331218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.331218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.331218 (E_RNA) where: Base-Base interactions energy: -117.440 where: short stacking energy: -47.725 Base-Backbone interact. energy: 0.124 local terms energy: -52.014507 where: bonds (distance) C4'-P energy: -8.532 bonds (distance) P-C4' energy: -7.663 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -6.595 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: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -163.517842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.517842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.517842 (E_RNA) where: Base-Base interactions energy: -104.793 where: short stacking energy: -46.243 Base-Backbone interact. energy: 4.886 local terms energy: -63.610339 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -12.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -82.900393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.900393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.900393 (E_RNA) where: Base-Base interactions energy: -28.201 where: short stacking energy: -26.073 Base-Backbone interact. energy: 0.271 local terms energy: -54.970033 where: bonds (distance) C4'-P energy: -9.153 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -11.302 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: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -92.429182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.429182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.429182 (E_RNA) where: Base-Base interactions energy: -42.841 where: short stacking energy: -42.841 Base-Backbone interact. energy: 1.916 local terms energy: -51.504598 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -244.725712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.725712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.725712 (E_RNA) where: Base-Base interactions energy: -164.131 where: short stacking energy: -79.110 Base-Backbone interact. energy: 1.406 local terms energy: -82.001152 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -23.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -229.915460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.915460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.915460 (E_RNA) where: Base-Base interactions energy: -148.404 where: short stacking energy: -69.820 Base-Backbone interact. energy: -0.368 local terms energy: -81.142652 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -241.454918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.454918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.454918 (E_RNA) where: Base-Base interactions energy: -166.322 where: short stacking energy: -77.091 Base-Backbone interact. energy: -0.021 local terms energy: -75.111928 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -224.466038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.466038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.466038 (E_RNA) where: Base-Base interactions energy: -150.379 where: short stacking energy: -59.709 Base-Backbone interact. energy: -0.478 local terms energy: -73.609029 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -20.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -202.515345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.515345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.515345 (E_RNA) where: Base-Base interactions energy: -138.375 where: short stacking energy: -71.359 Base-Backbone interact. energy: -0.113 local terms energy: -64.027884 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -16.742 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: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -187.633809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.633809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.633809 (E_RNA) where: Base-Base interactions energy: -118.875 where: short stacking energy: -64.116 Base-Backbone interact. energy: -0.054 local terms energy: -68.704312 where: bonds (distance) C4'-P energy: -9.412 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -174.079057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.079057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.079057 (E_RNA) where: Base-Base interactions energy: -113.263 where: short stacking energy: -61.180 Base-Backbone interact. energy: -0.009 local terms energy: -60.807585 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -10.935 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -14.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -170.612496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.612496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.612496 (E_RNA) where: Base-Base interactions energy: -111.187 where: short stacking energy: -50.351 Base-Backbone interact. energy: -0.574 local terms energy: -58.851126 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -79.285248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.285248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.285248 (E_RNA) where: Base-Base interactions energy: -27.672 where: short stacking energy: -26.403 Base-Backbone interact. energy: -0.175 local terms energy: -51.437661 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -2.487 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: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -89.086914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.086914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.086914 (E_RNA) where: Base-Base interactions energy: -33.563 where: short stacking energy: -30.478 Base-Backbone interact. energy: -0.138 local terms energy: -55.385601 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -12.107 flat angles C4'-P-C4' energy: -10.843 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -249.142828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.142828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.142828 (E_RNA) where: Base-Base interactions energy: -160.296 where: short stacking energy: -70.492 Base-Backbone interact. energy: -0.641 local terms energy: -88.206034 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -227.702903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.702903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.702903 (E_RNA) where: Base-Base interactions energy: -155.493 where: short stacking energy: -65.764 Base-Backbone interact. energy: -0.757 local terms energy: -71.453591 where: bonds (distance) C4'-P energy: -10.157 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -228.786157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.786157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.786157 (E_RNA) where: Base-Base interactions energy: -148.304 where: short stacking energy: -70.135 Base-Backbone interact. energy: -0.688 local terms energy: -79.793818 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -8.649 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: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -212.214436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.214436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.214436 (E_RNA) where: Base-Base interactions energy: -139.180 where: short stacking energy: -60.386 Base-Backbone interact. energy: -0.067 local terms energy: -72.967952 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -11.005 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: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -227.712321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.712321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.712321 (E_RNA) where: Base-Base interactions energy: -149.595 where: short stacking energy: -59.373 Base-Backbone interact. energy: -0.111 local terms energy: -78.005965 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -184.315041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.315041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.315041 (E_RNA) where: Base-Base interactions energy: -109.310 where: short stacking energy: -63.293 Base-Backbone interact. energy: -0.271 local terms energy: -74.733457 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -13.027 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -16.834 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: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -176.854750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.854750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.854750 (E_RNA) where: Base-Base interactions energy: -111.822 where: short stacking energy: -50.933 Base-Backbone interact. energy: -0.544 local terms energy: -64.488808 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -11.533 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -15.233 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: 425 Temperature: 1.250000 Total energy: -178.433955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.433955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.433955 (E_RNA) where: Base-Base interactions energy: -108.975 where: short stacking energy: -51.860 Base-Backbone interact. energy: -0.531 local terms energy: -68.928510 where: bonds (distance) C4'-P energy: -9.443 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -14.670 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: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -83.520460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.520460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.520460 (E_RNA) where: Base-Base interactions energy: -28.913 where: short stacking energy: -28.913 Base-Backbone interact. energy: -0.063 local terms energy: -54.544526 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -10.428 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -86.564398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.564398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.564398 (E_RNA) where: Base-Base interactions energy: -31.636 where: short stacking energy: -28.665 Base-Backbone interact. energy: -0.022 local terms energy: -54.905876 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -5.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -245.239684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.239684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.239684 (E_RNA) where: Base-Base interactions energy: -155.267 where: short stacking energy: -71.931 Base-Backbone interact. energy: -1.911 local terms energy: -88.062014 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -246.392424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.392424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.392424 (E_RNA) where: Base-Base interactions energy: -160.748 where: short stacking energy: -78.396 Base-Backbone interact. energy: -0.574 local terms energy: -85.070323 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -229.384564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.384564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.384564 (E_RNA) where: Base-Base interactions energy: -147.310 where: short stacking energy: -69.631 Base-Backbone interact. energy: 0.949 local terms energy: -83.023855 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -214.654069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.654069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.654069 (E_RNA) where: Base-Base interactions energy: -143.749 where: short stacking energy: -75.642 Base-Backbone interact. energy: -0.724 local terms energy: -70.181018 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -16.945 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: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -181.921132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.921132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.921132 (E_RNA) where: Base-Base interactions energy: -113.181 where: short stacking energy: -53.718 Base-Backbone interact. energy: -1.016 local terms energy: -67.723932 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -14.857 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: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -198.923411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.923411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.923411 (E_RNA) where: Base-Base interactions energy: -128.981 where: short stacking energy: -68.836 Base-Backbone interact. energy: -0.115 local terms energy: -69.827905 where: bonds (distance) C4'-P energy: -9.236 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -189.092296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.092296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.092296 (E_RNA) where: Base-Base interactions energy: -116.998 where: short stacking energy: -55.335 Base-Backbone interact. energy: 0.462 local terms energy: -72.555789 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -10.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -156.018150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.018150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.018150 (E_RNA) where: Base-Base interactions energy: -95.074 where: short stacking energy: -41.586 Base-Backbone interact. energy: -0.109 local terms energy: -60.835174 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -12.498 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -8.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -156.095442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.095442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.095442 (E_RNA) where: Base-Base interactions energy: -95.050 where: short stacking energy: -49.420 Base-Backbone interact. energy: -0.102 local terms energy: -60.942993 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -11.279 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -9.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -87.856329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.856329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.856329 (E_RNA) where: Base-Base interactions energy: -40.506 where: short stacking energy: -27.165 Base-Backbone interact. energy: -0.054 local terms energy: -47.296962 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -7.726 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -0.448 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: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -247.099139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.099139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.099139 (E_RNA) where: Base-Base interactions energy: -160.693 where: short stacking energy: -77.159 Base-Backbone interact. energy: -0.083 local terms energy: -86.323294 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -12.156 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: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -225.630785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.630785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.630785 (E_RNA) where: Base-Base interactions energy: -148.432 where: short stacking energy: -68.930 Base-Backbone interact. energy: -0.407 local terms energy: -76.791641 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -236.447658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.447658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.447658 (E_RNA) where: Base-Base interactions energy: -157.390 where: short stacking energy: -67.346 Base-Backbone interact. energy: -0.084 local terms energy: -78.973226 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -21.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -212.243495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.243495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.243495 (E_RNA) where: Base-Base interactions energy: -143.743 where: short stacking energy: -64.568 Base-Backbone interact. energy: -0.135 local terms energy: -68.365523 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -13.463 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -4.690 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -193.916761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.916761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.916761 (E_RNA) where: Base-Base interactions energy: -130.680 where: short stacking energy: -68.978 Base-Backbone interact. energy: -0.028 local terms energy: -63.208918 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -8.918 flat angles C4'-P-C4' energy: -10.839 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -213.467604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.467604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.467604 (E_RNA) where: Base-Base interactions energy: -139.693 where: short stacking energy: -59.415 Base-Backbone interact. energy: -0.077 local terms energy: -73.697833 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -11.691 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -17.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -202.067926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.067926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.067926 (E_RNA) where: Base-Base interactions energy: -131.660 where: short stacking energy: -64.666 Base-Backbone interact. energy: -0.526 local terms energy: -69.881943 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -8.198 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -166.433063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.433063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.433063 (E_RNA) where: Base-Base interactions energy: -95.917 where: short stacking energy: -48.767 Base-Backbone interact. energy: -0.083 local terms energy: -70.433192 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -13.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -157.456974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.456974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.456974 (E_RNA) where: Base-Base interactions energy: -94.152 where: short stacking energy: -41.424 Base-Backbone interact. energy: -0.349 local terms energy: -62.956416 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -13.313 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: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -78.031324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.031324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.031324 (E_RNA) where: Base-Base interactions energy: -34.913 where: short stacking energy: -31.074 Base-Backbone interact. energy: -0.232 local terms energy: -42.886272 where: bonds (distance) C4'-P energy: -8.976 bonds (distance) P-C4' energy: -8.784 flat angles C4'-P-C4' energy: -11.879 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -241.194641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.194641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.194641 (E_RNA) where: Base-Base interactions energy: -162.473 where: short stacking energy: -63.481 Base-Backbone interact. energy: -0.012 local terms energy: -78.709729 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -228.920414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.920414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.920414 (E_RNA) where: Base-Base interactions energy: -151.480 where: short stacking energy: -70.411 Base-Backbone interact. energy: -0.002 local terms energy: -77.438674 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -237.270234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.270234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.270234 (E_RNA) where: Base-Base interactions energy: -159.492 where: short stacking energy: -69.351 Base-Backbone interact. energy: -0.315 local terms energy: -77.462668 where: bonds (distance) C4'-P energy: -9.117 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -12.814 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: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -201.593721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.593721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.593721 (E_RNA) where: Base-Base interactions energy: -123.462 where: short stacking energy: -61.622 Base-Backbone interact. energy: -0.517 local terms energy: -77.614746 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -14.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -196.210071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.210071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.210071 (E_RNA) where: Base-Base interactions energy: -122.081 where: short stacking energy: -56.894 Base-Backbone interact. energy: -1.017 local terms energy: -73.111709 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -13.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -201.517068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.517068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.517068 (E_RNA) where: Base-Base interactions energy: -132.413 where: short stacking energy: -55.311 Base-Backbone interact. energy: -0.366 local terms energy: -68.737881 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -9.629 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: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -189.962158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.962158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.962158 (E_RNA) where: Base-Base interactions energy: -124.467 where: short stacking energy: -59.871 Base-Backbone interact. energy: -0.074 local terms energy: -65.421273 where: bonds (distance) C4'-P energy: -10.607 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -17.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -174.586252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.586252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.586252 (E_RNA) where: Base-Base interactions energy: -109.660 where: short stacking energy: -43.648 Base-Backbone interact. energy: -1.396 local terms energy: -63.529679 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -11.518 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -9.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -164.870171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.870171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.870171 (E_RNA) where: Base-Base interactions energy: -110.089 where: short stacking energy: -49.421 Base-Backbone interact. energy: -0.064 local terms energy: -54.716392 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -3.798 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -79.358544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.358544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.358544 (E_RNA) where: Base-Base interactions energy: -24.980 where: short stacking energy: -24.183 Base-Backbone interact. energy: -0.154 local terms energy: -54.224833 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -0.845 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: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -244.236285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.236285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.236285 (E_RNA) where: Base-Base interactions energy: -162.552 where: short stacking energy: -77.238 Base-Backbone interact. energy: 0.115 local terms energy: -81.799401 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -239.754431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.754431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.754431 (E_RNA) where: Base-Base interactions energy: -158.801 where: short stacking energy: -66.014 Base-Backbone interact. energy: -0.018 local terms energy: -80.935029 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -219.357357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.357357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.357357 (E_RNA) where: Base-Base interactions energy: -150.732 where: short stacking energy: -68.193 Base-Backbone interact. energy: 0.317 local terms energy: -68.942188 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -9.829 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -15.691 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: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -187.444686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.444686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.444686 (E_RNA) where: Base-Base interactions energy: -116.874 where: short stacking energy: -58.970 Base-Backbone interact. energy: -0.574 local terms energy: -69.996830 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -13.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -213.106427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.106427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.106427 (E_RNA) where: Base-Base interactions energy: -143.765 where: short stacking energy: -69.805 Base-Backbone interact. energy: -0.316 local terms energy: -69.025028 where: bonds (distance) C4'-P energy: -10.959 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -10.073 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: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -192.464568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.464568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.464568 (E_RNA) where: Base-Base interactions energy: -125.414 where: short stacking energy: -51.504 Base-Backbone interact. energy: -0.535 local terms energy: -66.516420 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -9.896 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: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -196.844625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.844625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.844625 (E_RNA) where: Base-Base interactions energy: -128.941 where: short stacking energy: -42.378 Base-Backbone interact. energy: -0.141 local terms energy: -67.762483 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -12.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -178.398568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.398568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.398568 (E_RNA) where: Base-Base interactions energy: -119.470 where: short stacking energy: -51.912 Base-Backbone interact. energy: -0.803 local terms energy: -58.126096 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -11.134 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -10.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -170.277709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.277709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.277709 (E_RNA) where: Base-Base interactions energy: -112.227 where: short stacking energy: -46.019 Base-Backbone interact. energy: -0.511 local terms energy: -57.540148 where: bonds (distance) C4'-P energy: -8.553 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -8.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -89.319964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.319964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.319964 (E_RNA) where: Base-Base interactions energy: -33.121 where: short stacking energy: -33.084 Base-Backbone interact. energy: -0.155 local terms energy: -56.043846 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -244.045202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.045202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.045202 (E_RNA) where: Base-Base interactions energy: -159.462 where: short stacking energy: -76.961 Base-Backbone interact. energy: -0.005 local terms energy: -84.578333 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -12.735 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: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -241.721942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.721942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.721942 (E_RNA) where: Base-Base interactions energy: -160.179 where: short stacking energy: -71.026 Base-Backbone interact. energy: -0.672 local terms energy: -80.870924 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -13.065 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: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -218.413734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.413734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.413734 (E_RNA) where: Base-Base interactions energy: -144.303 where: short stacking energy: -64.521 Base-Backbone interact. energy: -0.255 local terms energy: -73.855405 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -209.768915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.768915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.768915 (E_RNA) where: Base-Base interactions energy: -136.164 where: short stacking energy: -67.756 Base-Backbone interact. energy: -0.568 local terms energy: -73.036982 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -13.931 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: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -197.307804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.307804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.307804 (E_RNA) where: Base-Base interactions energy: -121.603 where: short stacking energy: -53.542 Base-Backbone interact. energy: -0.722 local terms energy: -74.983489 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -189.355504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.355504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.355504 (E_RNA) where: Base-Base interactions energy: -126.164 where: short stacking energy: -53.685 Base-Backbone interact. energy: 0.615 local terms energy: -63.806703 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -8.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -191.850087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.850087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.850087 (E_RNA) where: Base-Base interactions energy: -126.164 where: short stacking energy: -60.167 Base-Backbone interact. energy: -1.609 local terms energy: -64.077339 where: bonds (distance) C4'-P energy: -6.552 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -13.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -187.252236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.252236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.252236 (E_RNA) where: Base-Base interactions energy: -124.645 where: short stacking energy: -52.567 Base-Backbone interact. energy: -0.040 local terms energy: -62.567294 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -10.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -153.149963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.149963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.149963 (E_RNA) where: Base-Base interactions energy: -94.429 where: short stacking energy: -39.733 Base-Backbone interact. energy: -0.870 local terms energy: -57.850559 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -82.691086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.691086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.691086 (E_RNA) where: Base-Base interactions energy: -44.964 where: short stacking energy: -30.555 Base-Backbone interact. energy: 7.223 local terms energy: -44.950680 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -10.878 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -249.315637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.315637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.315637 (E_RNA) where: Base-Base interactions energy: -167.567 where: short stacking energy: -75.195 Base-Backbone interact. energy: 0.889 local terms energy: -82.637041 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -11.394 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: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -239.445906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.445906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.445906 (E_RNA) where: Base-Base interactions energy: -155.808 where: short stacking energy: -65.109 Base-Backbone interact. energy: -0.788 local terms energy: -82.849890 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -8.491 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: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -225.937737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.937737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.937737 (E_RNA) where: Base-Base interactions energy: -151.100 where: short stacking energy: -65.427 Base-Backbone interact. energy: -0.140 local terms energy: -74.698084 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -17.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -205.307899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.307899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.307899 (E_RNA) where: Base-Base interactions energy: -130.369 where: short stacking energy: -64.833 Base-Backbone interact. energy: -1.709 local terms energy: -73.230437 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -13.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -198.885402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.885402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.885402 (E_RNA) where: Base-Base interactions energy: -130.037 where: short stacking energy: -61.151 Base-Backbone interact. energy: -0.458 local terms energy: -68.389519 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -200.986098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.986098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.986098 (E_RNA) where: Base-Base interactions energy: -134.109 where: short stacking energy: -61.785 Base-Backbone interact. energy: -0.036 local terms energy: -66.840413 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -208.520218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.520218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.520218 (E_RNA) where: Base-Base interactions energy: -143.164 where: short stacking energy: -65.215 Base-Backbone interact. energy: -0.098 local terms energy: -65.257314 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -4.367 tors. eta vs tors. theta energy: -15.489 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: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -160.369517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.369517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.369517 (E_RNA) where: Base-Base interactions energy: -96.825 where: short stacking energy: -39.528 Base-Backbone interact. energy: -0.344 local terms energy: -63.200214 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -8.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -131.851405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.851405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.851405 (E_RNA) where: Base-Base interactions energy: -85.592 where: short stacking energy: -36.872 Base-Backbone interact. energy: 1.299 local terms energy: -47.557857 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -7.597 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -4.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -81.024518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.024518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.024518 (E_RNA) where: Base-Base interactions energy: -31.699 where: short stacking energy: -22.032 Base-Backbone interact. energy: -0.352 local terms energy: -48.973765 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -9.469 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: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -249.043376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.043376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.043376 (E_RNA) where: Base-Base interactions energy: -170.854 where: short stacking energy: -73.475 Base-Backbone interact. energy: -0.099 local terms energy: -78.090536 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -235.997213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.997213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.997213 (E_RNA) where: Base-Base interactions energy: -162.597 where: short stacking energy: -75.377 Base-Backbone interact. energy: -0.519 local terms energy: -72.881104 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -5.753 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -202.030049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.030049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.030049 (E_RNA) where: Base-Base interactions energy: -130.428 where: short stacking energy: -62.293 Base-Backbone interact. energy: -0.479 local terms energy: -71.123520 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -14.428 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: 432 Temperature: 1.050000 Total energy: -223.343648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.343648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.343648 (E_RNA) where: Base-Base interactions energy: -146.013 where: short stacking energy: -75.440 Base-Backbone interact. energy: -0.426 local terms energy: -76.904608 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -187.374529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.374529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.374529 (E_RNA) where: Base-Base interactions energy: -126.982 where: short stacking energy: -58.900 Base-Backbone interact. energy: -0.448 local terms energy: -59.943981 where: bonds (distance) C4'-P energy: -6.125 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -6.981 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: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -200.331267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.331267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.331267 (E_RNA) where: Base-Base interactions energy: -119.523 where: short stacking energy: -65.578 Base-Backbone interact. energy: -0.128 local terms energy: -80.679656 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -195.046836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.046836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.046836 (E_RNA) where: Base-Base interactions energy: -133.481 where: short stacking energy: -59.289 Base-Backbone interact. energy: 0.342 local terms energy: -61.907153 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -2.657 tors. eta vs tors. theta energy: -14.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -176.253743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.253743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.253743 (E_RNA) where: Base-Base interactions energy: -106.342 where: short stacking energy: -53.645 Base-Backbone interact. energy: 1.300 local terms energy: -71.211379 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -13.495 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: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -136.867530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.867530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.867530 (E_RNA) where: Base-Base interactions energy: -72.410 where: short stacking energy: -39.867 Base-Backbone interact. energy: -0.008 local terms energy: -64.449264 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -10.123 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -10.549 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: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -81.935539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.935539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.935539 (E_RNA) where: Base-Base interactions energy: -27.856 where: short stacking energy: -27.949 Base-Backbone interact. energy: -0.119 local terms energy: -53.959760 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -6.523 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -7.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -249.195586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.195586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.195586 (E_RNA) where: Base-Base interactions energy: -162.893 where: short stacking energy: -74.026 Base-Backbone interact. energy: -0.495 local terms energy: -85.807293 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -222.937800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.937800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.937800 (E_RNA) where: Base-Base interactions energy: -148.093 where: short stacking energy: -68.332 Base-Backbone interact. energy: -0.160 local terms energy: -74.684612 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -21.282 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: 433 Temperature: 1.000000 Total energy: -225.964409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.964409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.964409 (E_RNA) where: Base-Base interactions energy: -150.009 where: short stacking energy: -66.920 Base-Backbone interact. energy: -1.012 local terms energy: -74.944094 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -19.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -214.669693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.669693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.669693 (E_RNA) where: Base-Base interactions energy: -143.328 where: short stacking energy: -66.172 Base-Backbone interact. energy: -0.606 local terms energy: -70.736369 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -14.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -194.435071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.435071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.435071 (E_RNA) where: Base-Base interactions energy: -129.683 where: short stacking energy: -61.010 Base-Backbone interact. energy: -0.131 local terms energy: -64.620996 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -220.838212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.838212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.838212 (E_RNA) where: Base-Base interactions energy: -150.300 where: short stacking energy: -63.968 Base-Backbone interact. energy: -0.011 local terms energy: -70.527477 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -10.223 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -165.576913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.576913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.576913 (E_RNA) where: Base-Base interactions energy: -101.450 where: short stacking energy: -46.869 Base-Backbone interact. energy: -0.182 local terms energy: -63.945059 where: bonds (distance) C4'-P energy: -9.543 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -12.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -171.742162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.742162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.742162 (E_RNA) where: Base-Base interactions energy: -110.630 where: short stacking energy: -47.223 Base-Backbone interact. energy: -0.358 local terms energy: -60.754520 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -9.658 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -121.055073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.055073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.055073 (E_RNA) where: Base-Base interactions energy: -71.552 where: short stacking energy: -40.229 Base-Backbone interact. energy: -0.231 local terms energy: -49.271988 where: bonds (distance) C4'-P energy: -8.985 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: -3.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -80.777947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.777947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.777947 (E_RNA) where: Base-Base interactions energy: -27.544 where: short stacking energy: -27.057 Base-Backbone interact. energy: 0.096 local terms energy: -53.329027 where: bonds (distance) C4'-P energy: -9.420 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -6.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -247.592223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.592223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.592223 (E_RNA) where: Base-Base interactions energy: -163.769 where: short stacking energy: -68.815 Base-Backbone interact. energy: -0.723 local terms energy: -83.099264 where: bonds (distance) C4'-P energy: -9.642 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -13.728 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: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -215.102630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.102630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.102630 (E_RNA) where: Base-Base interactions energy: -138.134 where: short stacking energy: -69.148 Base-Backbone interact. energy: -0.055 local terms energy: -76.914213 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -215.993740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.993740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.993740 (E_RNA) where: Base-Base interactions energy: -138.883 where: short stacking energy: -65.140 Base-Backbone interact. energy: -0.063 local terms energy: -77.047619 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -217.318834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.318834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.318834 (E_RNA) where: Base-Base interactions energy: -142.199 where: short stacking energy: -58.796 Base-Backbone interact. energy: -0.134 local terms energy: -74.986602 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -13.548 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: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -190.534218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.534218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.534218 (E_RNA) where: Base-Base interactions energy: -121.014 where: short stacking energy: -59.266 Base-Backbone interact. energy: -0.379 local terms energy: -69.141572 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -11.203 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: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -204.002191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.002191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.002191 (E_RNA) where: Base-Base interactions energy: -129.810 where: short stacking energy: -58.594 Base-Backbone interact. energy: -0.050 local terms energy: -74.142285 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -17.661 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: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -186.571865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.571865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.571865 (E_RNA) where: Base-Base interactions energy: -116.445 where: short stacking energy: -50.242 Base-Backbone interact. energy: -0.186 local terms energy: -69.940984 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -164.203162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.203162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.203162 (E_RNA) where: Base-Base interactions energy: -103.371 where: short stacking energy: -44.317 Base-Backbone interact. energy: -0.087 local terms energy: -60.744465 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -5.641 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: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -89.919730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.919730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.919730 (E_RNA) where: Base-Base interactions energy: -37.509 where: short stacking energy: -32.160 Base-Backbone interact. energy: -1.183 local terms energy: -51.227735 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -9.285 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -5.873 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: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -92.579771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.579771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.579771 (E_RNA) where: Base-Base interactions energy: -35.453 where: short stacking energy: -33.722 Base-Backbone interact. energy: -0.007 local terms energy: -57.120044 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -9.864 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -9.533 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: 435 Temperature: 0.900000 Total energy: -239.696757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.696757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.696757 (E_RNA) where: Base-Base interactions energy: -164.796 where: short stacking energy: -73.603 Base-Backbone interact. energy: -0.080 local terms energy: -74.820572 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -218.611356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.611356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.611356 (E_RNA) where: Base-Base interactions energy: -141.086 where: short stacking energy: -61.061 Base-Backbone interact. energy: -0.023 local terms energy: -77.501615 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -208.993323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.993323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.993323 (E_RNA) where: Base-Base interactions energy: -144.089 where: short stacking energy: -70.350 Base-Backbone interact. energy: 0.057 local terms energy: -64.960565 where: bonds (distance) C4'-P energy: -6.120 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -14.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -228.486396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.486396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.486396 (E_RNA) where: Base-Base interactions energy: -148.236 where: short stacking energy: -72.976 Base-Backbone interact. energy: -0.487 local terms energy: -79.763240 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -184.571638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.571638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.571638 (E_RNA) where: Base-Base interactions energy: -125.093 where: short stacking energy: -48.406 Base-Backbone interact. energy: -0.074 local terms energy: -59.404933 where: bonds (distance) C4'-P energy: -9.310 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -188.103674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.103674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.103674 (E_RNA) where: Base-Base interactions energy: -125.112 where: short stacking energy: -59.769 Base-Backbone interact. energy: -0.485 local terms energy: -62.507211 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -9.430 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -10.900 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: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -202.313430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.313430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.313430 (E_RNA) where: Base-Base interactions energy: -136.128 where: short stacking energy: -53.640 Base-Backbone interact. energy: -0.059 local terms energy: -66.126700 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -10.827 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: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -183.317222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.317222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.317222 (E_RNA) where: Base-Base interactions energy: -123.816 where: short stacking energy: -55.760 Base-Backbone interact. energy: -0.079 local terms energy: -59.421885 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -9.306 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -13.775 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: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -77.550653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.550653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.550653 (E_RNA) where: Base-Base interactions energy: -37.219 where: short stacking energy: -34.952 Base-Backbone interact. energy: 0.839 local terms energy: -41.170301 where: bonds (distance) C4'-P energy: -8.959 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -0.523 tors. eta vs tors. theta energy: -4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -78.663238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.663238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.663238 (E_RNA) where: Base-Base interactions energy: -30.404 where: short stacking energy: -24.948 Base-Backbone interact. energy: -0.608 local terms energy: -47.651758 where: bonds (distance) C4'-P energy: -9.349 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -6.447 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -8.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -236.603676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.603676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.603676 (E_RNA) where: Base-Base interactions energy: -163.568 where: short stacking energy: -70.716 Base-Backbone interact. energy: -0.240 local terms energy: -72.795922 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -17.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -242.456764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.456764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.456764 (E_RNA) where: Base-Base interactions energy: -161.165 where: short stacking energy: -73.620 Base-Backbone interact. energy: -0.328 local terms energy: -80.964435 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -221.875884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.875884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.875884 (E_RNA) where: Base-Base interactions energy: -144.615 where: short stacking energy: -61.263 Base-Backbone interact. energy: 0.050 local terms energy: -77.311174 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -17.443 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: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -206.837183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.837183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.837183 (E_RNA) where: Base-Base interactions energy: -138.730 where: short stacking energy: -62.197 Base-Backbone interact. energy: -0.087 local terms energy: -68.019659 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -16.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -168.110774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.110774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.110774 (E_RNA) where: Base-Base interactions energy: -107.209 where: short stacking energy: -50.139 Base-Backbone interact. energy: -0.749 local terms energy: -60.152677 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -11.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -172.995421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.995421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.995421 (E_RNA) where: Base-Base interactions energy: -109.289 where: short stacking energy: -55.141 Base-Backbone interact. energy: 0.908 local terms energy: -64.614099 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -11.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -175.867700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.867700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.867700 (E_RNA) where: Base-Base interactions energy: -100.993 where: short stacking energy: -47.071 Base-Backbone interact. energy: -0.106 local terms energy: -74.768624 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -14.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -185.414274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.414274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.414274 (E_RNA) where: Base-Base interactions energy: -128.283 where: short stacking energy: -57.317 Base-Backbone interact. energy: -0.281 local terms energy: -56.850107 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -9.308 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -12.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -81.685364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.685364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.685364 (E_RNA) where: Base-Base interactions energy: -35.589 where: short stacking energy: -34.824 Base-Backbone interact. energy: -0.429 local terms energy: -45.667970 where: bonds (distance) C4'-P energy: -7.246 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -91.177097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.177097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.177097 (E_RNA) where: Base-Base interactions energy: -35.236 where: short stacking energy: -35.336 Base-Backbone interact. energy: 1.206 local terms energy: -57.147424 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -12.069 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -3.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -243.051867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.051867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.051867 (E_RNA) where: Base-Base interactions energy: -164.314 where: short stacking energy: -70.861 Base-Backbone interact. energy: -0.110 local terms energy: -78.628487 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -22.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -238.756839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.756839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.756839 (E_RNA) where: Base-Base interactions energy: -159.361 where: short stacking energy: -69.155 Base-Backbone interact. energy: 0.094 local terms energy: -79.490154 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -222.516101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.516101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.516101 (E_RNA) where: Base-Base interactions energy: -151.659 where: short stacking energy: -64.949 Base-Backbone interact. energy: -0.354 local terms energy: -70.503412 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -10.389 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: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -207.437255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.437255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.437255 (E_RNA) where: Base-Base interactions energy: -134.881 where: short stacking energy: -58.439 Base-Backbone interact. energy: -0.033 local terms energy: -72.523312 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -14.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -188.465555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.465555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.465555 (E_RNA) where: Base-Base interactions energy: -122.899 where: short stacking energy: -51.458 Base-Backbone interact. energy: 1.956 local terms energy: -67.522447 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -180.192644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.192644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.192644 (E_RNA) where: Base-Base interactions energy: -117.537 where: short stacking energy: -55.860 Base-Backbone interact. energy: -0.018 local terms energy: -62.637824 where: bonds (distance) C4'-P energy: -9.515 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -13.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -173.378784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.378784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.378784 (E_RNA) where: Base-Base interactions energy: -104.865 where: short stacking energy: -53.276 Base-Backbone interact. energy: -0.243 local terms energy: -68.270297 where: bonds (distance) C4'-P energy: -8.153 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -14.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -183.785061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.785061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.785061 (E_RNA) where: Base-Base interactions energy: -119.504 where: short stacking energy: -57.409 Base-Backbone interact. energy: -0.008 local terms energy: -64.273503 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -11.048 flat angles P-C4'-P energy: -7.275 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: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -87.392975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.392975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.392975 (E_RNA) where: Base-Base interactions energy: -34.321 where: short stacking energy: -30.517 Base-Backbone interact. energy: -0.178 local terms energy: -52.893812 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -10.655 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -1.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -93.793706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.793706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.793706 (E_RNA) where: Base-Base interactions energy: -36.835 where: short stacking energy: -36.835 Base-Backbone interact. energy: 0.517 local terms energy: -57.474988 where: bonds (distance) C4'-P energy: -11.066 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -226.316240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.316240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.316240 (E_RNA) where: Base-Base interactions energy: -150.806 where: short stacking energy: -59.240 Base-Backbone interact. energy: -0.173 local terms energy: -75.336934 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -223.649754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.649754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.649754 (E_RNA) where: Base-Base interactions energy: -155.087 where: short stacking energy: -61.807 Base-Backbone interact. energy: -0.092 local terms energy: -68.470433 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -10.382 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: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -227.111144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.111144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.111144 (E_RNA) where: Base-Base interactions energy: -149.920 where: short stacking energy: -73.198 Base-Backbone interact. energy: -0.152 local terms energy: -77.038908 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -199.154041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.154041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.154041 (E_RNA) where: Base-Base interactions energy: -121.127 where: short stacking energy: -61.807 Base-Backbone interact. energy: -0.292 local terms energy: -77.735566 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -16.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -197.383355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.383355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.383355 (E_RNA) where: Base-Base interactions energy: -130.929 where: short stacking energy: -61.835 Base-Backbone interact. energy: -0.610 local terms energy: -65.844973 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -11.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -178.191978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.191978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.191978 (E_RNA) where: Base-Base interactions energy: -113.959 where: short stacking energy: -54.526 Base-Backbone interact. energy: -0.763 local terms energy: -63.469940 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -9.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -178.714765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.714765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.714765 (E_RNA) where: Base-Base interactions energy: -117.409 where: short stacking energy: -59.128 Base-Backbone interact. energy: -0.070 local terms energy: -61.235573 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -11.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -164.279247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.279247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.279247 (E_RNA) where: Base-Base interactions energy: -107.552 where: short stacking energy: -47.787 Base-Backbone interact. energy: -0.150 local terms energy: -56.577699 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -8.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -86.900136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.900136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.900136 (E_RNA) where: Base-Base interactions energy: -39.143 where: short stacking energy: -31.461 Base-Backbone interact. energy: -0.280 local terms energy: -47.477186 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -10.551 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -3.166 tors. eta vs tors. theta energy: -5.206 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: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -83.297775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.297775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.297775 (E_RNA) where: Base-Base interactions energy: -38.506 where: short stacking energy: -24.968 Base-Backbone interact. energy: -0.128 local terms energy: -44.664446 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -11.487 flat angles P-C4'-P energy: -4.031 tors. eta vs tors. theta energy: 0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -221.832063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.832063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.832063 (E_RNA) where: Base-Base interactions energy: -145.480 where: short stacking energy: -63.281 Base-Backbone interact. energy: -0.688 local terms energy: -75.663316 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -237.759287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.759287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.759287 (E_RNA) where: Base-Base interactions energy: -152.024 where: short stacking energy: -67.552 Base-Backbone interact. energy: -0.674 local terms energy: -85.060538 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -23.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -222.093617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.093617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.093617 (E_RNA) where: Base-Base interactions energy: -145.031 where: short stacking energy: -69.227 Base-Backbone interact. energy: -0.086 local terms energy: -76.976737 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -206.514074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.514074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.514074 (E_RNA) where: Base-Base interactions energy: -133.308 where: short stacking energy: -61.436 Base-Backbone interact. energy: -0.070 local terms energy: -73.136099 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -203.527885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.527885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.527885 (E_RNA) where: Base-Base interactions energy: -125.227 where: short stacking energy: -66.446 Base-Backbone interact. energy: -0.306 local terms energy: -77.994820 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -19.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -186.309526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.309526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.309526 (E_RNA) where: Base-Base interactions energy: -126.346 where: short stacking energy: -53.504 Base-Backbone interact. energy: -0.317 local terms energy: -59.646140 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -7.635 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -12.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -179.242136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.242136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.242136 (E_RNA) where: Base-Base interactions energy: -104.690 where: short stacking energy: -48.653 Base-Backbone interact. energy: -0.359 local terms energy: -74.193558 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -13.741 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: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -173.713259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.713259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.713259 (E_RNA) where: Base-Base interactions energy: -111.750 where: short stacking energy: -47.261 Base-Backbone interact. energy: -0.426 local terms energy: -61.536472 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -91.860563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.860563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.860563 (E_RNA) where: Base-Base interactions energy: -32.972 where: short stacking energy: -31.325 Base-Backbone interact. energy: 1.125 local terms energy: -60.013340 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -9.931 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -10.401 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: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -94.615052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.615052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.615052 (E_RNA) where: Base-Base interactions energy: -42.778 where: short stacking energy: -42.778 Base-Backbone interact. energy: -0.035 local terms energy: -51.801786 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -10.732 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -7.405 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: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -222.910890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.910890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.910890 (E_RNA) where: Base-Base interactions energy: -143.011 where: short stacking energy: -75.289 Base-Backbone interact. energy: -0.990 local terms energy: -78.910422 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -20.434 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: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -237.165046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.165046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.165046 (E_RNA) where: Base-Base interactions energy: -153.506 where: short stacking energy: -72.131 Base-Backbone interact. energy: -0.463 local terms energy: -83.196110 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -14.425 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: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -222.287171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.287171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.287171 (E_RNA) where: Base-Base interactions energy: -141.858 where: short stacking energy: -68.426 Base-Backbone interact. energy: -1.081 local terms energy: -79.348764 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -210.329599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.329599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.329599 (E_RNA) where: Base-Base interactions energy: -140.580 where: short stacking energy: -72.999 Base-Backbone interact. energy: -0.050 local terms energy: -69.699997 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -18.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -237.561603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.561603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.561603 (E_RNA) where: Base-Base interactions energy: -165.269 where: short stacking energy: -77.417 Base-Backbone interact. energy: -0.012 local terms energy: -72.280371 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -12.191 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -182.862805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.862805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.862805 (E_RNA) where: Base-Base interactions energy: -116.166 where: short stacking energy: -52.418 Base-Backbone interact. energy: -0.007 local terms energy: -66.690074 where: bonds (distance) C4'-P energy: -10.548 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -13.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -183.879279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.879279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.879279 (E_RNA) where: Base-Base interactions energy: -110.422 where: short stacking energy: -53.809 Base-Backbone interact. energy: -0.585 local terms energy: -72.872405 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -14.711 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: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -156.375554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.375554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.375554 (E_RNA) where: Base-Base interactions energy: -100.154 where: short stacking energy: -40.965 Base-Backbone interact. energy: -0.260 local terms energy: -55.960803 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -12.528 flat angles C4'-P-C4' energy: -11.640 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -8.492 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: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -87.156676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.156676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.156676 (E_RNA) where: Base-Base interactions energy: -31.563 where: short stacking energy: -31.105 Base-Backbone interact. energy: -0.134 local terms energy: -55.459406 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -11.609 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -5.446 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: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -97.693678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.693678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.693678 (E_RNA) where: Base-Base interactions energy: -41.897 where: short stacking energy: -41.897 Base-Backbone interact. energy: -0.012 local terms energy: -55.784638 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -11.065 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -220.060127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.060127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.060127 (E_RNA) where: Base-Base interactions energy: -150.137 where: short stacking energy: -60.933 Base-Backbone interact. energy: -1.152 local terms energy: -68.772069 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -240.823521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.823521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.823521 (E_RNA) where: Base-Base interactions energy: -157.771 where: short stacking energy: -76.620 Base-Backbone interact. energy: -0.088 local terms energy: -82.964520 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -23.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -216.632494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.632494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.632494 (E_RNA) where: Base-Base interactions energy: -138.948 where: short stacking energy: -67.832 Base-Backbone interact. energy: -1.346 local terms energy: -76.338160 where: bonds (distance) C4'-P energy: -9.403 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -10.337 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: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -209.676333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.676333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.676333 (E_RNA) where: Base-Base interactions energy: -137.955 where: short stacking energy: -60.224 Base-Backbone interact. energy: -1.175 local terms energy: -70.546960 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -199.022091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.022091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.022091 (E_RNA) where: Base-Base interactions energy: -132.125 where: short stacking energy: -57.540 Base-Backbone interact. energy: -0.790 local terms energy: -66.107285 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -11.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -204.536884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.536884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.536884 (E_RNA) where: Base-Base interactions energy: -128.965 where: short stacking energy: -59.172 Base-Backbone interact. energy: -0.781 local terms energy: -74.790692 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -17.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -175.976016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.976016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.976016 (E_RNA) where: Base-Base interactions energy: -102.711 where: short stacking energy: -43.536 Base-Backbone interact. energy: -0.424 local terms energy: -72.841449 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -11.303 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: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -192.887348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.887348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.887348 (E_RNA) where: Base-Base interactions energy: -127.763 where: short stacking energy: -59.928 Base-Backbone interact. energy: -0.094 local terms energy: -65.030494 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -15.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -82.609591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.609591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.609591 (E_RNA) where: Base-Base interactions energy: -40.338 where: short stacking energy: -30.378 Base-Backbone interact. energy: 1.500 local terms energy: -43.771573 where: bonds (distance) C4'-P energy: -9.435 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -7.532 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -2.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -98.724800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.724800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.724800 (E_RNA) where: Base-Base interactions energy: -37.925 where: short stacking energy: -36.226 Base-Backbone interact. energy: -0.300 local terms energy: -60.499141 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -11.906 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -8.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -244.945385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.945385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.945385 (E_RNA) where: Base-Base interactions energy: -165.739 where: short stacking energy: -71.914 Base-Backbone interact. energy: -0.002 local terms energy: -79.203584 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -5.370 tors. eta vs tors. theta energy: -22.717 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: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -239.614826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.614826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.614826 (E_RNA) where: Base-Base interactions energy: -158.950 where: short stacking energy: -69.556 Base-Backbone interact. energy: -0.849 local terms energy: -79.815651 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -12.335 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -221.962680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.962680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.962680 (E_RNA) where: Base-Base interactions energy: -146.811 where: short stacking energy: -62.318 Base-Backbone interact. energy: -0.043 local terms energy: -75.108815 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -15.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -219.512074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.512074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.512074 (E_RNA) where: Base-Base interactions energy: -147.752 where: short stacking energy: -63.431 Base-Backbone interact. energy: -0.001 local terms energy: -71.759576 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -20.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -201.710491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.710491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.710491 (E_RNA) where: Base-Base interactions energy: -135.772 where: short stacking energy: -62.103 Base-Backbone interact. energy: -0.017 local terms energy: -65.921687 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -14.933 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: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -192.166861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.166861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.166861 (E_RNA) where: Base-Base interactions energy: -131.460 where: short stacking energy: -51.971 Base-Backbone interact. energy: -1.262 local terms energy: -59.445036 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -10.216 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: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -177.510821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.510821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.510821 (E_RNA) where: Base-Base interactions energy: -108.119 where: short stacking energy: -56.822 Base-Backbone interact. energy: -0.117 local terms energy: -69.274553 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -15.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -158.040480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.040480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.040480 (E_RNA) where: Base-Base interactions energy: -105.741 where: short stacking energy: -48.825 Base-Backbone interact. energy: -0.211 local terms energy: -52.089111 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -7.452 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -9.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -78.766675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.766675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.766675 (E_RNA) where: Base-Base interactions energy: -33.318 where: short stacking energy: -28.785 Base-Backbone interact. energy: -0.255 local terms energy: -45.194011 where: bonds (distance) C4'-P energy: -8.683 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -6.175 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: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -84.018776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.018776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.018776 (E_RNA) where: Base-Base interactions energy: -32.795 where: short stacking energy: -19.420 Base-Backbone interact. energy: -0.423 local terms energy: -50.800719 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -2.939 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: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -232.674320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.674320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.674320 (E_RNA) where: Base-Base interactions energy: -155.158 where: short stacking energy: -67.971 Base-Backbone interact. energy: 0.778 local terms energy: -78.294553 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -21.293 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: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -223.898464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.898464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.898464 (E_RNA) where: Base-Base interactions energy: -152.892 where: short stacking energy: -64.428 Base-Backbone interact. energy: -0.099 local terms energy: -70.907702 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -4.491 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: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -238.515353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.515353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.515353 (E_RNA) where: Base-Base interactions energy: -159.250 where: short stacking energy: -64.490 Base-Backbone interact. energy: -0.367 local terms energy: -78.898870 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -10.118 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: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -231.771833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.771833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.771833 (E_RNA) where: Base-Base interactions energy: -154.550 where: short stacking energy: -76.762 Base-Backbone interact. energy: -0.000 local terms energy: -77.221556 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -215.682521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.682521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.682521 (E_RNA) where: Base-Base interactions energy: -138.214 where: short stacking energy: -67.058 Base-Backbone interact. energy: -0.131 local terms energy: -77.338094 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -17.739 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: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -188.927945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.927945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.927945 (E_RNA) where: Base-Base interactions energy: -129.320 where: short stacking energy: -62.693 Base-Backbone interact. energy: -0.272 local terms energy: -59.336571 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -12.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -208.935004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.935004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.935004 (E_RNA) where: Base-Base interactions energy: -136.041 where: short stacking energy: -58.662 Base-Backbone interact. energy: -0.577 local terms energy: -72.316533 where: bonds (distance) C4'-P energy: -10.160 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -97.717489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.717489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.717489 (E_RNA) where: Base-Base interactions energy: -36.010 where: short stacking energy: -35.444 Base-Backbone interact. energy: -0.145 local terms energy: -61.562523 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -5.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -149.359779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.359779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.359779 (E_RNA) where: Base-Base interactions energy: -90.385 where: short stacking energy: -40.657 Base-Backbone interact. energy: -0.653 local terms energy: -58.322538 where: bonds (distance) C4'-P energy: -10.577 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -7.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -92.288928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.288928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.288928 (E_RNA) where: Base-Base interactions energy: -43.880 where: short stacking energy: -41.190 Base-Backbone interact. energy: -0.052 local terms energy: -48.357269 where: bonds (distance) C4'-P energy: -7.166 bonds (distance) P-C4' energy: -12.530 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -8.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -248.457031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.457031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.457031 (E_RNA) where: Base-Base interactions energy: -163.384 where: short stacking energy: -71.139 Base-Backbone interact. energy: -0.046 local terms energy: -85.027091 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -14.880 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: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -244.682538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.682538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.682538 (E_RNA) where: Base-Base interactions energy: -158.400 where: short stacking energy: -70.698 Base-Backbone interact. energy: -0.003 local terms energy: -86.279925 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -236.931899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.931899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.931899 (E_RNA) where: Base-Base interactions energy: -164.384 where: short stacking energy: -73.954 Base-Backbone interact. energy: -0.276 local terms energy: -72.271583 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -6.449 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: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -228.479676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.479676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.479676 (E_RNA) where: Base-Base interactions energy: -152.527 where: short stacking energy: -59.346 Base-Backbone interact. energy: -0.676 local terms energy: -75.276868 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -9.498 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -215.653670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.653670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.653670 (E_RNA) where: Base-Base interactions energy: -139.323 where: short stacking energy: -61.540 Base-Backbone interact. energy: -0.000 local terms energy: -76.330164 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -10.171 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -20.922 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: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -197.065361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.065361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.065361 (E_RNA) where: Base-Base interactions energy: -127.939 where: short stacking energy: -56.897 Base-Backbone interact. energy: -0.147 local terms energy: -68.979785 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -11.741 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: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -185.559145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.559145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.559145 (E_RNA) where: Base-Base interactions energy: -115.889 where: short stacking energy: -54.408 Base-Backbone interact. energy: -0.029 local terms energy: -69.641017 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -12.964 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: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -89.756821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.756821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.756821 (E_RNA) where: Base-Base interactions energy: -33.252 where: short stacking energy: -32.845 Base-Backbone interact. energy: -0.398 local terms energy: -56.106741 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -12.191 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -98.357321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.357321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.357321 (E_RNA) where: Base-Base interactions energy: -39.424 where: short stacking energy: -29.719 Base-Backbone interact. energy: -0.046 local terms energy: -58.886575 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -93.456815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.456815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.456815 (E_RNA) where: Base-Base interactions energy: -41.374 where: short stacking energy: -27.495 Base-Backbone interact. energy: -0.120 local terms energy: -51.962390 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -2.966 tors. eta vs tors. theta energy: -2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -245.180442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.180442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.180442 (E_RNA) where: Base-Base interactions energy: -159.463 where: short stacking energy: -71.635 Base-Backbone interact. energy: -0.651 local terms energy: -85.066551 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -10.534 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: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -247.008547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.008547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.008547 (E_RNA) where: Base-Base interactions energy: -157.676 where: short stacking energy: -76.223 Base-Backbone interact. energy: -1.829 local terms energy: -87.503471 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -13.540 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: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -230.281690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.281690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.281690 (E_RNA) where: Base-Base interactions energy: -155.858 where: short stacking energy: -66.960 Base-Backbone interact. energy: -0.448 local terms energy: -73.975481 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -19.169 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: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -231.078753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.078753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.078753 (E_RNA) where: Base-Base interactions energy: -152.431 where: short stacking energy: -64.058 Base-Backbone interact. energy: -0.034 local terms energy: -78.613856 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -18.752 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: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -218.962984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.962984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.962984 (E_RNA) where: Base-Base interactions energy: -144.580 where: short stacking energy: -66.768 Base-Backbone interact. energy: -0.470 local terms energy: -73.913723 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -19.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -195.132795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.132795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.132795 (E_RNA) where: Base-Base interactions energy: -120.889 where: short stacking energy: -45.052 Base-Backbone interact. energy: -0.120 local terms energy: -74.123593 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -194.455114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.455114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.455114 (E_RNA) where: Base-Base interactions energy: -139.150 where: short stacking energy: -56.207 Base-Backbone interact. energy: -0.231 local terms energy: -55.073846 where: bonds (distance) C4'-P energy: -9.223 bonds (distance) P-C4' energy: -11.080 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -4.116 tors. eta vs tors. theta energy: -13.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -88.340247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.340247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.340247 (E_RNA) where: Base-Base interactions energy: -39.225 where: short stacking energy: -39.425 Base-Backbone interact. energy: -0.092 local terms energy: -49.023432 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -10.231 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -2.631 tors. eta vs tors. theta energy: -4.516 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: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -75.560165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.560165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.560165 (E_RNA) where: Base-Base interactions energy: -26.522 where: short stacking energy: -22.893 Base-Backbone interact. energy: -0.093 local terms energy: -48.945193 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -4.476 tors. eta vs tors. theta energy: -0.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -141.662141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.662141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.662141 (E_RNA) where: Base-Base interactions energy: -85.112 where: short stacking energy: -46.150 Base-Backbone interact. energy: -0.007 local terms energy: -56.543004 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -9.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -239.988260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.988260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.988260 (E_RNA) where: Base-Base interactions energy: -154.906 where: short stacking energy: -74.053 Base-Backbone interact. energy: -0.005 local terms energy: -85.077009 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -225.402805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.402805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.402805 (E_RNA) where: Base-Base interactions energy: -149.731 where: short stacking energy: -63.561 Base-Backbone interact. energy: -0.627 local terms energy: -75.043984 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -231.846953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.846953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.846953 (E_RNA) where: Base-Base interactions energy: -153.698 where: short stacking energy: -69.323 Base-Backbone interact. energy: -0.731 local terms energy: -77.418357 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -10.492 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: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -236.805264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.805264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.805264 (E_RNA) where: Base-Base interactions energy: -156.678 where: short stacking energy: -73.862 Base-Backbone interact. energy: -0.323 local terms energy: -79.804714 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -207.058318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.058318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.058318 (E_RNA) where: Base-Base interactions energy: -137.848 where: short stacking energy: -59.675 Base-Backbone interact. energy: -0.063 local terms energy: -69.147074 where: bonds (distance) C4'-P energy: -10.582 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -11.028 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -196.166462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.166462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.166462 (E_RNA) where: Base-Base interactions energy: -124.332 where: short stacking energy: -61.883 Base-Backbone interact. energy: -0.543 local terms energy: -71.291998 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -15.979 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: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -209.578364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.578364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.578364 (E_RNA) where: Base-Base interactions energy: -136.319 where: short stacking energy: -69.006 Base-Backbone interact. energy: -0.256 local terms energy: -73.002471 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -83.426155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.426155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.426155 (E_RNA) where: Base-Base interactions energy: -31.036 where: short stacking energy: -25.735 Base-Backbone interact. energy: -0.122 local terms energy: -52.268456 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -2.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -83.046677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.046677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.046677 (E_RNA) where: Base-Base interactions energy: -36.420 where: short stacking energy: -25.266 Base-Backbone interact. energy: -0.316 local terms energy: -46.310638 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -3.461 tors. eta vs tors. theta energy: 1.228 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: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -80.225099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.225099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.225099 (E_RNA) where: Base-Base interactions energy: -45.209 where: short stacking energy: -29.289 Base-Backbone interact. energy: 0.103 local terms energy: -35.118934 where: bonds (distance) C4'-P energy: -6.068 bonds (distance) P-C4' energy: -10.194 flat angles C4'-P-C4' energy: -8.022 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -239.714360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.714360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.714360 (E_RNA) where: Base-Base interactions energy: -156.247 where: short stacking energy: -80.107 Base-Backbone interact. energy: -0.808 local terms energy: -82.659633 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -234.812145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.812145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.812145 (E_RNA) where: Base-Base interactions energy: -157.247 where: short stacking energy: -66.128 Base-Backbone interact. energy: 0.264 local terms energy: -77.828839 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -229.619455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.619455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.619455 (E_RNA) where: Base-Base interactions energy: -153.263 where: short stacking energy: -68.691 Base-Backbone interact. energy: -0.024 local terms energy: -76.331896 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -227.601956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.601956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.601956 (E_RNA) where: Base-Base interactions energy: -150.776 where: short stacking energy: -67.208 Base-Backbone interact. energy: -0.102 local terms energy: -76.724485 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -11.036 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -231.368267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.368267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.368267 (E_RNA) where: Base-Base interactions energy: -152.330 where: short stacking energy: -69.640 Base-Backbone interact. energy: -0.590 local terms energy: -78.448225 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -208.057410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.057410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.057410 (E_RNA) where: Base-Base interactions energy: -136.958 where: short stacking energy: -59.261 Base-Backbone interact. energy: -0.806 local terms energy: -70.293663 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -195.696418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.696418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.696418 (E_RNA) where: Base-Base interactions energy: -130.993 where: short stacking energy: -54.268 Base-Backbone interact. energy: -0.182 local terms energy: -64.521042 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -3.176 tors. eta vs tors. theta energy: -14.687 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: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -90.226661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.226661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.226661 (E_RNA) where: Base-Base interactions energy: -43.251 where: short stacking energy: -43.251 Base-Backbone interact. energy: -0.067 local terms energy: -46.908175 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -4.120 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -94.841370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.841370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.841370 (E_RNA) where: Base-Base interactions energy: -41.383 where: short stacking energy: -30.247 Base-Backbone interact. energy: -0.148 local terms energy: -53.310404 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -6.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -84.599765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.599765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.599765 (E_RNA) where: Base-Base interactions energy: -31.744 where: short stacking energy: -28.534 Base-Backbone interact. energy: -0.248 local terms energy: -52.607639 where: bonds (distance) C4'-P energy: -10.846 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -0.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -236.147156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.147156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.147156 (E_RNA) where: Base-Base interactions energy: -152.545 where: short stacking energy: -70.517 Base-Backbone interact. energy: -0.053 local terms energy: -83.549490 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -10.812 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: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -232.628693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.628693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.628693 (E_RNA) where: Base-Base interactions energy: -154.190 where: short stacking energy: -64.705 Base-Backbone interact. energy: -0.043 local terms energy: -78.395860 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -19.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -223.419109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.419109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.419109 (E_RNA) where: Base-Base interactions energy: -143.446 where: short stacking energy: -63.528 Base-Backbone interact. energy: -0.008 local terms energy: -79.964824 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -8.085 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: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -232.576526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.576526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.576526 (E_RNA) where: Base-Base interactions energy: -153.156 where: short stacking energy: -65.072 Base-Backbone interact. energy: -0.301 local terms energy: -79.119549 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -219.151792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.151792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.151792 (E_RNA) where: Base-Base interactions energy: -144.868 where: short stacking energy: -57.502 Base-Backbone interact. energy: -0.078 local terms energy: -74.206188 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -9.448 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: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -194.005770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.005770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.005770 (E_RNA) where: Base-Base interactions energy: -134.024 where: short stacking energy: -58.100 Base-Backbone interact. energy: -0.281 local terms energy: -59.700232 where: bonds (distance) C4'-P energy: -8.450 bonds (distance) P-C4' energy: -9.922 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -17.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -173.224926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.224926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.224926 (E_RNA) where: Base-Base interactions energy: -104.105 where: short stacking energy: -52.927 Base-Backbone interact. energy: -0.138 local terms energy: -68.982286 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -13.407 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: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -92.919849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.919849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.919849 (E_RNA) where: Base-Base interactions energy: -34.538 where: short stacking energy: -34.538 Base-Backbone interact. energy: -0.105 local terms energy: -58.277098 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -11.079 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -4.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -94.417475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.417475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.417475 (E_RNA) where: Base-Base interactions energy: -36.327 where: short stacking energy: -33.152 Base-Backbone interact. energy: -0.047 local terms energy: -58.043281 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -10.884 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -87.043998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.043998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.043998 (E_RNA) where: Base-Base interactions energy: -37.870 where: short stacking energy: -33.902 Base-Backbone interact. energy: -0.222 local terms energy: -48.951731 where: bonds (distance) C4'-P energy: -10.592 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -8.914 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -5.128 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: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -244.610702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.610702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.610702 (E_RNA) where: Base-Base interactions energy: -163.773 where: short stacking energy: -71.118 Base-Backbone interact. energy: -0.074 local terms energy: -80.763973 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -238.086730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.086730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.086730 (E_RNA) where: Base-Base interactions energy: -153.698 where: short stacking energy: -70.069 Base-Backbone interact. energy: -0.064 local terms energy: -84.324496 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -220.675223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.675223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.675223 (E_RNA) where: Base-Base interactions energy: -145.604 where: short stacking energy: -59.573 Base-Backbone interact. energy: -0.639 local terms energy: -74.431740 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -11.094 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: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -236.240455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.240455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.240455 (E_RNA) where: Base-Base interactions energy: -162.553 where: short stacking energy: -65.358 Base-Backbone interact. energy: 0.133 local terms energy: -73.820332 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -10.767 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: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -227.247685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.247685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.247685 (E_RNA) where: Base-Base interactions energy: -155.633 where: short stacking energy: -64.978 Base-Backbone interact. energy: -0.002 local terms energy: -71.612529 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -11.845 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -169.830007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.830007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.830007 (E_RNA) where: Base-Base interactions energy: -106.532 where: short stacking energy: -43.795 Base-Backbone interact. energy: 0.026 local terms energy: -63.323937 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -12.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -166.787945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.787945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.787945 (E_RNA) where: Base-Base interactions energy: -100.998 where: short stacking energy: -48.829 Base-Backbone interact. energy: -0.011 local terms energy: -65.779107 where: bonds (distance) C4'-P energy: -8.536 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -90.457303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.457303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.457303 (E_RNA) where: Base-Base interactions energy: -38.851 where: short stacking energy: -38.804 Base-Backbone interact. energy: -0.840 local terms energy: -50.766353 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -10.225 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -3.939 tors. eta vs tors. theta energy: -7.848 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: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -87.092305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.092305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.092305 (E_RNA) where: Base-Base interactions energy: -32.610 where: short stacking energy: -25.056 Base-Backbone interact. energy: -0.066 local terms energy: -54.416696 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -4.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -83.236145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.236145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.236145 (E_RNA) where: Base-Base interactions energy: -41.591 where: short stacking energy: -41.591 Base-Backbone interact. energy: -0.289 local terms energy: -41.356604 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -10.445 flat angles C4'-P-C4' energy: -8.173 flat angles P-C4'-P energy: -2.574 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -252.678326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.678326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.678326 (E_RNA) where: Base-Base interactions energy: -176.193 where: short stacking energy: -75.357 Base-Backbone interact. energy: -0.478 local terms energy: -76.008176 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -11.912 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: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -249.665115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.665115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.665115 (E_RNA) where: Base-Base interactions energy: -163.926 where: short stacking energy: -65.367 Base-Backbone interact. energy: -0.015 local terms energy: -85.724414 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -237.748271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.748271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.748271 (E_RNA) where: Base-Base interactions energy: -159.799 where: short stacking energy: -69.389 Base-Backbone interact. energy: -0.832 local terms energy: -77.117214 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -14.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -221.620038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.620038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.620038 (E_RNA) where: Base-Base interactions energy: -141.416 where: short stacking energy: -60.682 Base-Backbone interact. energy: -0.139 local terms energy: -80.065144 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -17.349 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: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -207.646828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.646828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.646828 (E_RNA) where: Base-Base interactions energy: -141.129 where: short stacking energy: -65.964 Base-Backbone interact. energy: -0.115 local terms energy: -66.402025 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -14.963 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: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -172.935082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.935082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.935082 (E_RNA) where: Base-Base interactions energy: -112.330 where: short stacking energy: -47.340 Base-Backbone interact. energy: -0.043 local terms energy: -60.562237 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -11.488 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -11.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -189.844716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.844716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.844716 (E_RNA) where: Base-Base interactions energy: -126.213 where: short stacking energy: -61.817 Base-Backbone interact. energy: -0.489 local terms energy: -63.143483 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -8.840 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -93.330010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.330010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.330010 (E_RNA) where: Base-Base interactions energy: -41.022 where: short stacking energy: -41.022 Base-Backbone interact. energy: 0.090 local terms energy: -52.398571 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -10.406 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -7.884 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: 450 Temperature: 1.300000 Total energy: -79.569688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.569688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.569688 (E_RNA) where: Base-Base interactions energy: -34.933 where: short stacking energy: -17.930 Base-Backbone interact. energy: -0.413 local terms energy: -44.223426 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -11.583 flat angles P-C4'-P energy: -4.556 tors. eta vs tors. theta energy: 4.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -81.891628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.891628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.891628 (E_RNA) where: Base-Base interactions energy: -31.253 where: short stacking energy: -29.895 Base-Backbone interact. energy: -0.077 local terms energy: -50.561015 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -6.062 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -246.847833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.847833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.847833 (E_RNA) where: Base-Base interactions energy: -157.315 where: short stacking energy: -71.126 Base-Backbone interact. energy: -0.048 local terms energy: -89.484843 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -15.589 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: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -242.038228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.038228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.038228 (E_RNA) where: Base-Base interactions energy: -167.475 where: short stacking energy: -71.832 Base-Backbone interact. energy: -0.219 local terms energy: -74.345016 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -235.094195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.094195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.094195 (E_RNA) where: Base-Base interactions energy: -161.886 where: short stacking energy: -70.895 Base-Backbone interact. energy: -1.325 local terms energy: -71.883079 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -10.201 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -7.903 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: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -218.691914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.691914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.691914 (E_RNA) where: Base-Base interactions energy: -152.003 where: short stacking energy: -67.503 Base-Backbone interact. energy: -0.346 local terms energy: -66.343403 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -18.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -207.749421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.749421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.749421 (E_RNA) where: Base-Base interactions energy: -128.767 where: short stacking energy: -56.986 Base-Backbone interact. energy: -0.725 local terms energy: -78.257435 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -216.047313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.047313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.047313 (E_RNA) where: Base-Base interactions energy: -145.286 where: short stacking energy: -54.270 Base-Backbone interact. energy: -0.236 local terms energy: -70.524758 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -11.695 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -19.809 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: 451 Temperature: 1.200000 Total energy: -181.367783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.367783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.367783 (E_RNA) where: Base-Base interactions energy: -116.714 where: short stacking energy: -53.854 Base-Backbone interact. energy: 0.438 local terms energy: -65.091488 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -9.874 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: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -91.141657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.141657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.141657 (E_RNA) where: Base-Base interactions energy: -36.604 where: short stacking energy: -35.429 Base-Backbone interact. energy: 1.109 local terms energy: -55.645926 where: bonds (distance) C4'-P energy: -10.826 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -81.741333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.741333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.741333 (E_RNA) where: Base-Base interactions energy: -32.620 where: short stacking energy: -32.620 Base-Backbone interact. energy: -0.009 local terms energy: -49.112669 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -2.177 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -102.254004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.254004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.254004 (E_RNA) where: Base-Base interactions energy: -34.974 where: short stacking energy: -34.974 Base-Backbone interact. energy: 0.194 local terms energy: -67.473823 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -9.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -242.119340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.119340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.119340 (E_RNA) where: Base-Base interactions energy: -158.779 where: short stacking energy: -66.081 Base-Backbone interact. energy: -1.889 local terms energy: -81.451764 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -240.990637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.990637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.990637 (E_RNA) where: Base-Base interactions energy: -161.316 where: short stacking energy: -63.971 Base-Backbone interact. energy: -0.784 local terms energy: -78.890791 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -222.108483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.108483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.108483 (E_RNA) where: Base-Base interactions energy: -144.201 where: short stacking energy: -58.743 Base-Backbone interact. energy: -1.273 local terms energy: -76.634551 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -17.142 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: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -233.492920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.492920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.492920 (E_RNA) where: Base-Base interactions energy: -157.464 where: short stacking energy: -63.191 Base-Backbone interact. energy: -0.300 local terms energy: -75.729447 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -9.694 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: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -222.563337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.563337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.563337 (E_RNA) where: Base-Base interactions energy: -146.022 where: short stacking energy: -66.734 Base-Backbone interact. energy: -0.065 local terms energy: -76.476223 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -17.957 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: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -207.347697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.347697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.347697 (E_RNA) where: Base-Base interactions energy: -133.045 where: short stacking energy: -71.089 Base-Backbone interact. energy: -0.106 local terms energy: -74.195813 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -11.634 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -22.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -203.303330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.303330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.303330 (E_RNA) where: Base-Base interactions energy: -139.060 where: short stacking energy: -63.320 Base-Backbone interact. energy: -0.553 local terms energy: -63.690403 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -87.321923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.321923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.321923 (E_RNA) where: Base-Base interactions energy: -26.809 where: short stacking energy: -26.809 Base-Backbone interact. energy: -0.261 local terms energy: -60.251692 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -84.303366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.303366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.303366 (E_RNA) where: Base-Base interactions energy: -30.370 where: short stacking energy: -25.739 Base-Backbone interact. energy: -0.482 local terms energy: -53.450829 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -1.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -78.866052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.866052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.866052 (E_RNA) where: Base-Base interactions energy: -22.083 where: short stacking energy: -18.592 Base-Backbone interact. energy: -0.056 local terms energy: -56.726252 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -8.592 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -4.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -244.373573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.373573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.373573 (E_RNA) where: Base-Base interactions energy: -167.864 where: short stacking energy: -72.726 Base-Backbone interact. energy: -0.680 local terms energy: -75.829699 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -231.573270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.573270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.573270 (E_RNA) where: Base-Base interactions energy: -150.763 where: short stacking energy: -74.882 Base-Backbone interact. energy: -0.317 local terms energy: -80.493662 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -11.572 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: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -238.728139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.728139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.728139 (E_RNA) where: Base-Base interactions energy: -160.455 where: short stacking energy: -68.087 Base-Backbone interact. energy: -0.005 local terms energy: -78.267296 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -21.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -233.196247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.196247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.196247 (E_RNA) where: Base-Base interactions energy: -155.883 where: short stacking energy: -67.258 Base-Backbone interact. energy: -0.006 local terms energy: -77.307308 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -219.274023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.274023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.274023 (E_RNA) where: Base-Base interactions energy: -146.142 where: short stacking energy: -59.993 Base-Backbone interact. energy: -0.402 local terms energy: -72.730155 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -17.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -209.512144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.512144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.512144 (E_RNA) where: Base-Base interactions energy: -139.141 where: short stacking energy: -66.537 Base-Backbone interact. energy: -0.003 local terms energy: -70.367395 where: bonds (distance) C4'-P energy: -8.158 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -190.575399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.575399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.575399 (E_RNA) where: Base-Base interactions energy: -121.410 where: short stacking energy: -52.558 Base-Backbone interact. energy: -0.447 local terms energy: -68.717809 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -10.413 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: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -90.727613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.727613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.727613 (E_RNA) where: Base-Base interactions energy: -31.063 where: short stacking energy: -31.063 Base-Backbone interact. energy: -0.128 local terms energy: -59.536921 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -5.715 tors. eta vs tors. theta energy: -8.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -81.403570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.403570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.403570 (E_RNA) where: Base-Base interactions energy: -33.523 where: short stacking energy: -33.523 Base-Backbone interact. energy: -0.103 local terms energy: -47.777643 where: bonds (distance) C4'-P energy: -8.517 bonds (distance) P-C4' energy: -10.716 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -6.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -77.448487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.448487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.448487 (E_RNA) where: Base-Base interactions energy: -28.532 where: short stacking energy: -28.532 Base-Backbone interact. energy: -0.009 local terms energy: -48.907472 where: bonds (distance) C4'-P energy: -5.816 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -2.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -235.951356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.951356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.951356 (E_RNA) where: Base-Base interactions energy: -151.414 where: short stacking energy: -74.024 Base-Backbone interact. energy: 0.022 local terms energy: -84.559348 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -225.524339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.524339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.524339 (E_RNA) where: Base-Base interactions energy: -151.675 where: short stacking energy: -64.733 Base-Backbone interact. energy: 0.144 local terms energy: -73.993915 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -9.849 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: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -234.627412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.627412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.627412 (E_RNA) where: Base-Base interactions energy: -153.727 where: short stacking energy: -63.912 Base-Backbone interact. energy: -0.647 local terms energy: -80.253546 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -214.206610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.206610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.206610 (E_RNA) where: Base-Base interactions energy: -148.405 where: short stacking energy: -67.937 Base-Backbone interact. energy: -0.005 local terms energy: -65.796794 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -6.045 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -8.240 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: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -220.218186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.218186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.218186 (E_RNA) where: Base-Base interactions energy: -156.708 where: short stacking energy: -75.852 Base-Backbone interact. energy: -0.216 local terms energy: -63.293975 where: bonds (distance) C4'-P energy: -9.587 bonds (distance) P-C4' energy: -9.502 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -19.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -203.648326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.648326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.648326 (E_RNA) where: Base-Base interactions energy: -131.369 where: short stacking energy: -60.197 Base-Backbone interact. energy: -0.319 local terms energy: -71.960579 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -191.304029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.304029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.304029 (E_RNA) where: Base-Base interactions energy: -128.545 where: short stacking energy: -52.815 Base-Backbone interact. energy: -0.210 local terms energy: -62.549404 where: bonds (distance) C4'-P energy: -7.965 bonds (distance) P-C4' energy: -11.476 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -83.978002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.978002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.978002 (E_RNA) where: Base-Base interactions energy: -29.955 where: short stacking energy: -29.955 Base-Backbone interact. energy: -0.009 local terms energy: -54.013760 where: bonds (distance) C4'-P energy: -9.647 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -84.416940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.416940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.416940 (E_RNA) where: Base-Base interactions energy: -29.944 where: short stacking energy: -27.182 Base-Backbone interact. energy: -0.504 local terms energy: -53.968720 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -85.052126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.052126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.052126 (E_RNA) where: Base-Base interactions energy: -29.952 where: short stacking energy: -29.952 Base-Backbone interact. energy: -0.008 local terms energy: -55.091380 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: -6.033 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: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -236.851114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.851114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.851114 (E_RNA) where: Base-Base interactions energy: -149.730 where: short stacking energy: -75.744 Base-Backbone interact. energy: -0.324 local terms energy: -86.797478 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -243.000535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.000535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.000535 (E_RNA) where: Base-Base interactions energy: -163.061 where: short stacking energy: -67.960 Base-Backbone interact. energy: -0.097 local terms energy: -79.842013 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -215.019586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.019586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.019586 (E_RNA) where: Base-Base interactions energy: -146.250 where: short stacking energy: -64.581 Base-Backbone interact. energy: -0.106 local terms energy: -68.663933 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -12.255 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -16.575 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: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -228.226331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.226331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.226331 (E_RNA) where: Base-Base interactions energy: -150.999 where: short stacking energy: -69.530 Base-Backbone interact. energy: -0.038 local terms energy: -77.189650 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -205.607630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.607630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.607630 (E_RNA) where: Base-Base interactions energy: -135.900 where: short stacking energy: -58.649 Base-Backbone interact. energy: -0.076 local terms energy: -69.632011 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -11.933 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: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -203.114711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.114711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.114711 (E_RNA) where: Base-Base interactions energy: -140.755 where: short stacking energy: -56.211 Base-Backbone interact. energy: -0.006 local terms energy: -62.353112 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -14.661 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: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -209.472581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.472581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.472581 (E_RNA) where: Base-Base interactions energy: -141.350 where: short stacking energy: -65.123 Base-Backbone interact. energy: -0.848 local terms energy: -67.274394 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -14.551 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: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -92.910854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.910854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.910854 (E_RNA) where: Base-Base interactions energy: -39.927 where: short stacking energy: -39.927 Base-Backbone interact. energy: -0.063 local terms energy: -52.921060 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -9.145 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -89.862245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.862245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.862245 (E_RNA) where: Base-Base interactions energy: -33.951 where: short stacking energy: -33.951 Base-Backbone interact. energy: -0.042 local terms energy: -55.869202 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -8.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -78.195066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.195066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.195066 (E_RNA) where: Base-Base interactions energy: -28.217 where: short stacking energy: -28.665 Base-Backbone interact. energy: -0.122 local terms energy: -49.856390 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -1.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -242.374257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.374257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.374257 (E_RNA) where: Base-Base interactions energy: -155.683 where: short stacking energy: -74.922 Base-Backbone interact. energy: -0.000 local terms energy: -86.691054 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -24.816 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: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -247.439322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.439322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.439322 (E_RNA) where: Base-Base interactions energy: -168.612 where: short stacking energy: -71.503 Base-Backbone interact. energy: -0.038 local terms energy: -78.788782 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -20.754 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: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -232.672820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.672820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.672820 (E_RNA) where: Base-Base interactions energy: -151.748 where: short stacking energy: -69.135 Base-Backbone interact. energy: -0.008 local terms energy: -80.916686 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -22.566 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: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -209.431339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.431339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.431339 (E_RNA) where: Base-Base interactions energy: -131.840 where: short stacking energy: -68.421 Base-Backbone interact. energy: -0.899 local terms energy: -76.691674 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -20.073 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: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -202.485795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.485795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.485795 (E_RNA) where: Base-Base interactions energy: -131.575 where: short stacking energy: -59.905 Base-Backbone interact. energy: -0.110 local terms energy: -70.800860 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -217.786591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.786591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.786591 (E_RNA) where: Base-Base interactions energy: -144.028 where: short stacking energy: -64.936 Base-Backbone interact. energy: -0.003 local terms energy: -73.755888 where: bonds (distance) C4'-P energy: -9.274 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -198.158046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.158046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.158046 (E_RNA) where: Base-Base interactions energy: -129.354 where: short stacking energy: -61.888 Base-Backbone interact. energy: 0.325 local terms energy: -69.128543 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -100.709668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.709668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.709668 (E_RNA) where: Base-Base interactions energy: -34.583 where: short stacking energy: -34.581 Base-Backbone interact. energy: -0.015 local terms energy: -66.112266 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -86.703795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.703795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.703795 (E_RNA) where: Base-Base interactions energy: -34.142 where: short stacking energy: -34.142 Base-Backbone interact. energy: -0.106 local terms energy: -52.455695 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -85.123012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.123012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.123012 (E_RNA) where: Base-Base interactions energy: -30.690 where: short stacking energy: -30.690 Base-Backbone interact. energy: -0.183 local terms energy: -54.250051 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -237.997300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.997300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.997300 (E_RNA) where: Base-Base interactions energy: -157.290 where: short stacking energy: -75.438 Base-Backbone interact. energy: -0.101 local terms energy: -80.607134 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -22.170 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: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -239.055740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.055740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.055740 (E_RNA) where: Base-Base interactions energy: -157.892 where: short stacking energy: -70.547 Base-Backbone interact. energy: -0.095 local terms energy: -81.068878 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -235.487584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.487584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.487584 (E_RNA) where: Base-Base interactions energy: -164.305 where: short stacking energy: -62.927 Base-Backbone interact. energy: -0.724 local terms energy: -70.459310 where: bonds (distance) C4'-P energy: -9.451 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -20.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -233.440720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.440720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.440720 (E_RNA) where: Base-Base interactions energy: -161.091 where: short stacking energy: -63.661 Base-Backbone interact. energy: -0.077 local terms energy: -72.272991 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -10.939 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -187.955792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.955792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.955792 (E_RNA) where: Base-Base interactions energy: -122.018 where: short stacking energy: -52.358 Base-Backbone interact. energy: -0.243 local terms energy: -65.694766 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -14.586 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: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -210.600549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.600549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.600549 (E_RNA) where: Base-Base interactions energy: -136.484 where: short stacking energy: -59.501 Base-Backbone interact. energy: -0.132 local terms energy: -73.983651 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -187.480906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.480906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.480906 (E_RNA) where: Base-Base interactions energy: -118.830 where: short stacking energy: -45.781 Base-Backbone interact. energy: -0.872 local terms energy: -67.778354 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -13.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -97.237849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.237849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.237849 (E_RNA) where: Base-Base interactions energy: -43.027 where: short stacking energy: -28.388 Base-Backbone interact. energy: -0.109 local terms energy: -54.102223 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -96.655483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.655483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.655483 (E_RNA) where: Base-Base interactions energy: -38.618 where: short stacking energy: -38.618 Base-Backbone interact. energy: -0.223 local terms energy: -57.814267 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -4.501 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: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -74.348258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.348258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.348258 (E_RNA) where: Base-Base interactions energy: -31.180 where: short stacking energy: -26.601 Base-Backbone interact. energy: 0.432 local terms energy: -43.600582 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: -2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -245.661522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.661522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.661522 (E_RNA) where: Base-Base interactions energy: -160.943 where: short stacking energy: -77.467 Base-Backbone interact. energy: -2.750 local terms energy: -81.968763 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -12.174 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -16.355 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: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -228.419277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.419277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.419277 (E_RNA) where: Base-Base interactions energy: -150.251 where: short stacking energy: -67.333 Base-Backbone interact. energy: -0.314 local terms energy: -77.853735 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -236.407591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.407591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.407591 (E_RNA) where: Base-Base interactions energy: -153.720 where: short stacking energy: -63.354 Base-Backbone interact. energy: 0.554 local terms energy: -83.241541 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -24.214 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: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -219.592162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.592162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.592162 (E_RNA) where: Base-Base interactions energy: -147.243 where: short stacking energy: -58.400 Base-Backbone interact. energy: -0.508 local terms energy: -71.840935 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -19.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -211.511906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.511906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.511906 (E_RNA) where: Base-Base interactions energy: -144.902 where: short stacking energy: -60.919 Base-Backbone interact. energy: -0.011 local terms energy: -66.598674 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -180.342396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.342396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.342396 (E_RNA) where: Base-Base interactions energy: -115.888 where: short stacking energy: -54.495 Base-Backbone interact. energy: -0.145 local terms energy: -64.308953 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -11.229 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: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -173.661057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.661057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.661057 (E_RNA) where: Base-Base interactions energy: -115.586 where: short stacking energy: -43.003 Base-Backbone interact. energy: -0.506 local terms energy: -57.569095 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -11.813 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -7.934 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: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -88.702148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.702148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.702148 (E_RNA) where: Base-Base interactions energy: -30.024 where: short stacking energy: -26.872 Base-Backbone interact. energy: -1.144 local terms energy: -57.533878 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -80.441718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.441718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.441718 (E_RNA) where: Base-Base interactions energy: -27.743 where: short stacking energy: -27.743 Base-Backbone interact. energy: -1.053 local terms energy: -51.645178 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -83.040189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.040189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.040189 (E_RNA) where: Base-Base interactions energy: -36.173 where: short stacking energy: -36.584 Base-Backbone interact. energy: -0.019 local terms energy: -46.848234 where: bonds (distance) C4'-P energy: -4.017 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -3.898 tors. eta vs tors. theta energy: -8.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -239.576421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.576421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.576421 (E_RNA) where: Base-Base interactions energy: -160.995 where: short stacking energy: -68.072 Base-Backbone interact. energy: -0.580 local terms energy: -78.000972 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -12.192 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -231.365785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.365785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.365785 (E_RNA) where: Base-Base interactions energy: -148.856 where: short stacking energy: -70.221 Base-Backbone interact. energy: -0.680 local terms energy: -81.829896 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -12.181 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: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -224.931398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.931398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.931398 (E_RNA) where: Base-Base interactions energy: -146.231 where: short stacking energy: -60.299 Base-Backbone interact. energy: -0.010 local terms energy: -78.690834 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -20.308 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: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -222.375888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.375888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.375888 (E_RNA) where: Base-Base interactions energy: -145.420 where: short stacking energy: -68.539 Base-Backbone interact. energy: -0.586 local terms energy: -76.369731 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -19.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -225.049462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.049462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.049462 (E_RNA) where: Base-Base interactions energy: -145.374 where: short stacking energy: -61.139 Base-Backbone interact. energy: -0.059 local terms energy: -79.616503 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -160.417864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.417864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.417864 (E_RNA) where: Base-Base interactions energy: -99.334 where: short stacking energy: -48.989 Base-Backbone interact. energy: -1.013 local terms energy: -60.071000 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -8.753 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: 459 Temperature: 1.200000 Total energy: -166.436763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.436763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.436763 (E_RNA) where: Base-Base interactions energy: -106.660 where: short stacking energy: -48.897 Base-Backbone interact. energy: -0.084 local terms energy: -59.691983 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -7.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -91.400484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.400484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.400484 (E_RNA) where: Base-Base interactions energy: -36.001 where: short stacking energy: -36.001 Base-Backbone interact. energy: -0.015 local terms energy: -55.384236 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -12.457 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -4.812 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -83.556346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.556346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.556346 (E_RNA) where: Base-Base interactions energy: -38.086 where: short stacking energy: -37.307 Base-Backbone interact. energy: 0.918 local terms energy: -46.388465 where: bonds (distance) C4'-P energy: -9.948 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -5.585 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -80.482740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.482740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.482740 (E_RNA) where: Base-Base interactions energy: -28.155 where: short stacking energy: -27.512 Base-Backbone interact. energy: -0.284 local terms energy: -52.043768 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -1.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -233.928600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.928600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.928600 (E_RNA) where: Base-Base interactions energy: -147.771 where: short stacking energy: -66.272 Base-Backbone interact. energy: -0.754 local terms energy: -85.403083 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -10.866 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: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -245.298841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.298841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.298841 (E_RNA) where: Base-Base interactions energy: -166.845 where: short stacking energy: -71.641 Base-Backbone interact. energy: -0.041 local terms energy: -78.412297 where: bonds (distance) C4'-P energy: -10.863 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -220.066397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.066397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.066397 (E_RNA) where: Base-Base interactions energy: -145.121 where: short stacking energy: -67.753 Base-Backbone interact. energy: -0.732 local terms energy: -74.213630 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -21.933 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: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -213.459208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.459208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.459208 (E_RNA) where: Base-Base interactions energy: -143.228 where: short stacking energy: -58.362 Base-Backbone interact. energy: 0.280 local terms energy: -70.511394 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -10.376 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: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -214.754177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.754177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.754177 (E_RNA) where: Base-Base interactions energy: -134.878 where: short stacking energy: -64.414 Base-Backbone interact. energy: -0.027 local terms energy: -79.849039 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -21.359 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: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -182.457102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.457102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.457102 (E_RNA) where: Base-Base interactions energy: -112.393 where: short stacking energy: -47.933 Base-Backbone interact. energy: -0.197 local terms energy: -69.867654 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -11.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -162.438554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.438554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.438554 (E_RNA) where: Base-Base interactions energy: -103.537 where: short stacking energy: -58.303 Base-Backbone interact. energy: -0.518 local terms energy: -58.383805 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -8.231 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -14.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -88.919100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.919100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.919100 (E_RNA) where: Base-Base interactions energy: -33.251 where: short stacking energy: -22.390 Base-Backbone interact. energy: -0.100 local terms energy: -55.567548 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -0.945 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: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -83.341354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.341354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.341354 (E_RNA) where: Base-Base interactions energy: -29.982 where: short stacking energy: -28.407 Base-Backbone interact. energy: -0.161 local terms energy: -53.198137 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -3.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -83.700134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.700134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.700134 (E_RNA) where: Base-Base interactions energy: -26.789 where: short stacking energy: -26.789 Base-Backbone interact. energy: 0.083 local terms energy: -56.993917 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -8.859 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -6.852 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: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -231.922260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.922260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.922260 (E_RNA) where: Base-Base interactions energy: -157.476 where: short stacking energy: -75.452 Base-Backbone interact. energy: -0.000 local terms energy: -74.446183 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -11.936 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -23.552 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: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -240.001395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.001395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.001395 (E_RNA) where: Base-Base interactions energy: -159.658 where: short stacking energy: -69.986 Base-Backbone interact. energy: -0.075 local terms energy: -80.268149 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -20.432 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: 461 Temperature: 1.000000 Total energy: -231.317642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.317642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.317642 (E_RNA) where: Base-Base interactions energy: -158.110 where: short stacking energy: -69.728 Base-Backbone interact. energy: -0.093 local terms energy: -73.114332 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -17.074 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: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -209.286991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.286991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.286991 (E_RNA) where: Base-Base interactions energy: -136.115 where: short stacking energy: -55.435 Base-Backbone interact. energy: -0.244 local terms energy: -72.927697 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -197.867037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.867037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.867037 (E_RNA) where: Base-Base interactions energy: -125.598 where: short stacking energy: -53.621 Base-Backbone interact. energy: -0.084 local terms energy: -72.184628 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -12.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -200.757378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.757378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.757378 (E_RNA) where: Base-Base interactions energy: -131.439 where: short stacking energy: -55.829 Base-Backbone interact. energy: -0.302 local terms energy: -69.015747 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -16.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -167.714610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.714610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.714610 (E_RNA) where: Base-Base interactions energy: -103.339 where: short stacking energy: -46.190 Base-Backbone interact. energy: -0.595 local terms energy: -63.780620 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -11.727 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: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -91.793384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.793384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.793384 (E_RNA) where: Base-Base interactions energy: -40.063 where: short stacking energy: -20.732 Base-Backbone interact. energy: -0.167 local terms energy: -51.563319 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: 2.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -96.445876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.445876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.445876 (E_RNA) where: Base-Base interactions energy: -36.829 where: short stacking energy: -36.013 Base-Backbone interact. energy: -0.169 local terms energy: -59.447546 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -76.718541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.718541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.718541 (E_RNA) where: Base-Base interactions energy: -21.979 where: short stacking energy: -21.979 Base-Backbone interact. energy: -0.388 local terms energy: -54.351233 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: 3.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -236.525307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.525307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.525307 (E_RNA) where: Base-Base interactions energy: -157.204 where: short stacking energy: -70.777 Base-Backbone interact. energy: -0.256 local terms energy: -79.065714 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -22.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -235.374693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.374693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.374693 (E_RNA) where: Base-Base interactions energy: -157.093 where: short stacking energy: -69.581 Base-Backbone interact. energy: 0.097 local terms energy: -78.379135 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -232.451792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.451792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.451792 (E_RNA) where: Base-Base interactions energy: -148.805 where: short stacking energy: -72.853 Base-Backbone interact. energy: -0.987 local terms energy: -82.659944 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -14.615 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: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -219.105332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.105332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.105332 (E_RNA) where: Base-Base interactions energy: -145.258 where: short stacking energy: -60.715 Base-Backbone interact. energy: -0.819 local terms energy: -73.027983 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -13.565 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: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -210.382001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.382001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.382001 (E_RNA) where: Base-Base interactions energy: -134.380 where: short stacking energy: -60.252 Base-Backbone interact. energy: -1.909 local terms energy: -74.093236 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -17.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -189.688606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.688606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.688606 (E_RNA) where: Base-Base interactions energy: -131.276 where: short stacking energy: -65.837 Base-Backbone interact. energy: 0.112 local terms energy: -58.523902 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -10.580 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -2.225 tors. eta vs tors. theta energy: -15.791 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: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -94.022979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.022979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.022979 (E_RNA) where: Base-Base interactions energy: -35.378 where: short stacking energy: -35.378 Base-Backbone interact. energy: -0.002 local terms energy: -58.643453 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -5.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -168.509108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.509108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.509108 (E_RNA) where: Base-Base interactions energy: -109.153 where: short stacking energy: -44.216 Base-Backbone interact. energy: -0.142 local terms energy: -59.213965 where: bonds (distance) C4'-P energy: -10.504 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -12.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -93.659704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.659704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.659704 (E_RNA) where: Base-Base interactions energy: -39.248 where: short stacking energy: -39.248 Base-Backbone interact. energy: -0.121 local terms energy: -54.291057 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -1.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -78.281319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.281319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.281319 (E_RNA) where: Base-Base interactions energy: -29.217 where: short stacking energy: -29.217 Base-Backbone interact. energy: 0.067 local terms energy: -49.131157 where: bonds (distance) C4'-P energy: -9.406 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -4.233 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: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -236.630162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.630162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.630162 (E_RNA) where: Base-Base interactions energy: -155.804 where: short stacking energy: -71.270 Base-Backbone interact. energy: -0.722 local terms energy: -80.104723 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -237.750970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.750970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.750970 (E_RNA) where: Base-Base interactions energy: -161.138 where: short stacking energy: -58.121 Base-Backbone interact. energy: -0.155 local terms energy: -76.457641 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -11.578 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -226.610256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.610256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.610256 (E_RNA) where: Base-Base interactions energy: -145.487 where: short stacking energy: -70.637 Base-Backbone interact. energy: -0.048 local terms energy: -81.075562 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -20.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -206.626584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.626584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.626584 (E_RNA) where: Base-Base interactions energy: -132.964 where: short stacking energy: -62.212 Base-Backbone interact. energy: -0.126 local terms energy: -73.536953 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -13.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -182.041762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.041762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.041762 (E_RNA) where: Base-Base interactions energy: -112.289 where: short stacking energy: -50.642 Base-Backbone interact. energy: -1.002 local terms energy: -68.751376 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -211.406322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.406322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.406322 (E_RNA) where: Base-Base interactions energy: -141.245 where: short stacking energy: -65.276 Base-Backbone interact. energy: -0.081 local terms energy: -70.080522 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -13.106 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: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -96.959203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.959203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.959203 (E_RNA) where: Base-Base interactions energy: -40.379 where: short stacking energy: -34.988 Base-Backbone interact. energy: -0.163 local terms energy: -56.417364 where: bonds (distance) C4'-P energy: -9.897 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -6.158 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: 463 Temperature: 1.250000 Total energy: -197.996992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.996992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.996992 (E_RNA) where: Base-Base interactions energy: -133.874 where: short stacking energy: -60.710 Base-Backbone interact. energy: -0.051 local terms energy: -64.071894 where: bonds (distance) C4'-P energy: -9.196 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -82.144930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.144930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.144930 (E_RNA) where: Base-Base interactions energy: -24.975 where: short stacking energy: -20.372 Base-Backbone interact. energy: -0.178 local terms energy: -56.991479 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: 2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -77.666005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.666005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.666005 (E_RNA) where: Base-Base interactions energy: -31.932 where: short stacking energy: -31.932 Base-Backbone interact. energy: -0.475 local terms energy: -45.259087 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -9.066 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: -2.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -244.373424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.373424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.373424 (E_RNA) where: Base-Base interactions energy: -164.200 where: short stacking energy: -71.221 Base-Backbone interact. energy: -0.293 local terms energy: -79.880103 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -20.378 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: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -231.754013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.754013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.754013 (E_RNA) where: Base-Base interactions energy: -144.432 where: short stacking energy: -68.651 Base-Backbone interact. energy: -0.182 local terms energy: -87.139999 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -233.454755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.454755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.454755 (E_RNA) where: Base-Base interactions energy: -160.730 where: short stacking energy: -75.614 Base-Backbone interact. energy: -0.086 local terms energy: -72.639590 where: bonds (distance) C4'-P energy: -10.457 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -11.274 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: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -207.883975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.883975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.883975 (E_RNA) where: Base-Base interactions energy: -130.628 where: short stacking energy: -69.201 Base-Backbone interact. energy: -0.354 local terms energy: -76.901714 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -169.408745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.408745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.408745 (E_RNA) where: Base-Base interactions energy: -104.506 where: short stacking energy: -48.044 Base-Backbone interact. energy: -0.176 local terms energy: -64.726916 where: bonds (distance) C4'-P energy: -8.500 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -12.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -194.123344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.123344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.123344 (E_RNA) where: Base-Base interactions energy: -121.666 where: short stacking energy: -52.726 Base-Backbone interact. energy: 0.049 local terms energy: -72.506994 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -15.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -190.029534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.029534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.029534 (E_RNA) where: Base-Base interactions energy: -120.808 where: short stacking energy: -55.882 Base-Backbone interact. energy: -1.221 local terms energy: -68.000428 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -86.979738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.979738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.979738 (E_RNA) where: Base-Base interactions energy: -36.879 where: short stacking energy: -30.352 Base-Backbone interact. energy: -0.129 local terms energy: -49.971766 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -6.538 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -6.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -86.624145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.624145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.624145 (E_RNA) where: Base-Base interactions energy: -34.143 where: short stacking energy: -31.743 Base-Backbone interact. energy: -0.217 local terms energy: -52.263635 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -0.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -90.387497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.387497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.387497 (E_RNA) where: Base-Base interactions energy: -35.282 where: short stacking energy: -26.021 Base-Backbone interact. energy: -0.297 local terms energy: -54.809059 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -2.214 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: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -240.643274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.643274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.643274 (E_RNA) where: Base-Base interactions energy: -161.485 where: short stacking energy: -70.391 Base-Backbone interact. energy: -0.499 local terms energy: -78.660131 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -235.629703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.629703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.629703 (E_RNA) where: Base-Base interactions energy: -151.595 where: short stacking energy: -70.643 Base-Backbone interact. energy: -0.427 local terms energy: -83.607124 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -13.928 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: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -228.828322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.828322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.828322 (E_RNA) where: Base-Base interactions energy: -146.538 where: short stacking energy: -71.270 Base-Backbone interact. energy: 0.492 local terms energy: -82.781628 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -22.475 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: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -211.284891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.284891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.284891 (E_RNA) where: Base-Base interactions energy: -144.999 where: short stacking energy: -65.515 Base-Backbone interact. energy: -0.240 local terms energy: -66.046681 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -16.711 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: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -196.126884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.126884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.126884 (E_RNA) where: Base-Base interactions energy: -121.310 where: short stacking energy: -57.386 Base-Backbone interact. energy: -0.083 local terms energy: -74.733681 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -173.842335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.842335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.842335 (E_RNA) where: Base-Base interactions energy: -112.619 where: short stacking energy: -57.797 Base-Backbone interact. energy: -0.097 local terms energy: -61.126874 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -10.578 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -11.417 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: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -198.599293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.599293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.599293 (E_RNA) where: Base-Base interactions energy: -123.664 where: short stacking energy: -65.052 Base-Backbone interact. energy: -0.098 local terms energy: -74.837930 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -12.009 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -100.488877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.488877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.488877 (E_RNA) where: Base-Base interactions energy: -51.634 where: short stacking energy: -40.099 Base-Backbone interact. energy: -0.200 local terms energy: -48.654503 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -9.140 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -2.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -140.856525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.856525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.856525 (E_RNA) where: Base-Base interactions energy: -84.747 where: short stacking energy: -37.349 Base-Backbone interact. energy: -0.180 local terms energy: -55.929134 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -11.142 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -7.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -87.606088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.606088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.606088 (E_RNA) where: Base-Base interactions energy: -31.847 where: short stacking energy: -32.047 Base-Backbone interact. energy: -0.067 local terms energy: -55.692657 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -6.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -248.501804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.501804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.501804 (E_RNA) where: Base-Base interactions energy: -164.981 where: short stacking energy: -75.806 Base-Backbone interact. energy: -1.466 local terms energy: -82.054386 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -241.724259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.724259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.724259 (E_RNA) where: Base-Base interactions energy: -158.523 where: short stacking energy: -74.951 Base-Backbone interact. energy: -0.679 local terms energy: -82.522146 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -22.937 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: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -224.677291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.677291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.677291 (E_RNA) where: Base-Base interactions energy: -143.586 where: short stacking energy: -65.917 Base-Backbone interact. energy: -0.255 local terms energy: -80.835563 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -10.956 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: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -215.478305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.478305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.478305 (E_RNA) where: Base-Base interactions energy: -141.473 where: short stacking energy: -75.376 Base-Backbone interact. energy: 0.407 local terms energy: -74.411670 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -9.862 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -199.805824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.805824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.805824 (E_RNA) where: Base-Base interactions energy: -125.591 where: short stacking energy: -58.771 Base-Backbone interact. energy: -0.665 local terms energy: -73.549050 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -175.368963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.368963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.368963 (E_RNA) where: Base-Base interactions energy: -116.949 where: short stacking energy: -38.297 Base-Backbone interact. energy: -1.004 local terms energy: -57.415965 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -3.437 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: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -196.993662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.993662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.993662 (E_RNA) where: Base-Base interactions energy: -125.905 where: short stacking energy: -62.748 Base-Backbone interact. energy: -0.948 local terms energy: -70.141628 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -15.687 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: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -99.163164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.163164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.163164 (E_RNA) where: Base-Base interactions energy: -41.929 where: short stacking energy: -40.126 Base-Backbone interact. energy: -0.239 local terms energy: -56.995782 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -154.506308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.506308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.506308 (E_RNA) where: Base-Base interactions energy: -86.500 where: short stacking energy: -43.656 Base-Backbone interact. energy: -0.458 local terms energy: -67.548475 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -14.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -83.215556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.215556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.215556 (E_RNA) where: Base-Base interactions energy: -30.947 where: short stacking energy: -29.548 Base-Backbone interact. energy: -0.101 local terms energy: -52.167538 where: bonds (distance) C4'-P energy: -6.353 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -8.846 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -8.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -240.481387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.481387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.481387 (E_RNA) where: Base-Base interactions energy: -154.461 where: short stacking energy: -75.919 Base-Backbone interact. energy: -0.355 local terms energy: -85.665385 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -11.167 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: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -240.754486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.754486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.754486 (E_RNA) where: Base-Base interactions energy: -162.931 where: short stacking energy: -70.009 Base-Backbone interact. energy: -0.001 local terms energy: -77.821822 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -225.589399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.589399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.589399 (E_RNA) where: Base-Base interactions energy: -148.143 where: short stacking energy: -69.058 Base-Backbone interact. energy: 0.113 local terms energy: -77.559731 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -7.699 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: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -182.432901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.432901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.432901 (E_RNA) where: Base-Base interactions energy: -112.309 where: short stacking energy: -56.782 Base-Backbone interact. energy: -0.130 local terms energy: -69.994151 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -16.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -206.617409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.617409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.617409 (E_RNA) where: Base-Base interactions energy: -132.804 where: short stacking energy: -68.810 Base-Backbone interact. energy: -0.080 local terms energy: -73.732514 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -11.173 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -198.717185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.717185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.717185 (E_RNA) where: Base-Base interactions energy: -130.543 where: short stacking energy: -66.097 Base-Backbone interact. energy: -0.142 local terms energy: -68.031763 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -10.528 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -15.695 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: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -168.561388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.561388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.561388 (E_RNA) where: Base-Base interactions energy: -107.565 where: short stacking energy: -41.299 Base-Backbone interact. energy: -0.638 local terms energy: -60.358442 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -7.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -157.362774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.362774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.362774 (E_RNA) where: Base-Base interactions energy: -101.063 where: short stacking energy: -41.836 Base-Backbone interact. energy: -0.373 local terms energy: -55.926212 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -8.344 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -88.788961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.788961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.788961 (E_RNA) where: Base-Base interactions energy: -45.379 where: short stacking energy: -38.808 Base-Backbone interact. energy: -0.176 local terms energy: -43.234090 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -6.674 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -79.565035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.565035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.565035 (E_RNA) where: Base-Base interactions energy: -21.290 where: short stacking energy: -21.470 Base-Backbone interact. energy: -1.769 local terms energy: -56.505669 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -11.796 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -5.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -234.083160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.083160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.083160 (E_RNA) where: Base-Base interactions energy: -159.680 where: short stacking energy: -72.026 Base-Backbone interact. energy: -0.127 local terms energy: -74.276243 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -10.854 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: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -241.210619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.210619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.210619 (E_RNA) where: Base-Base interactions energy: -161.134 where: short stacking energy: -71.011 Base-Backbone interact. energy: -0.070 local terms energy: -80.006951 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -11.443 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: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -226.140312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.140312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.140312 (E_RNA) where: Base-Base interactions energy: -146.535 where: short stacking energy: -68.230 Base-Backbone interact. energy: -0.396 local terms energy: -79.208350 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -23.423 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: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -186.264951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.264951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.264951 (E_RNA) where: Base-Base interactions energy: -120.117 where: short stacking energy: -47.961 Base-Backbone interact. energy: -0.465 local terms energy: -65.682675 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -6.273 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: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -188.119101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.119101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.119101 (E_RNA) where: Base-Base interactions energy: -113.251 where: short stacking energy: -50.618 Base-Backbone interact. energy: -0.148 local terms energy: -74.719972 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -12.913 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: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -201.586746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.586746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.586746 (E_RNA) where: Base-Base interactions energy: -121.026 where: short stacking energy: -54.859 Base-Backbone interact. energy: -0.088 local terms energy: -80.473575 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -171.971345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.971345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.971345 (E_RNA) where: Base-Base interactions energy: -106.601 where: short stacking energy: -52.729 Base-Backbone interact. energy: -0.865 local terms energy: -64.505622 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -8.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -163.340004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.340004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.340004 (E_RNA) where: Base-Base interactions energy: -92.429 where: short stacking energy: -48.581 Base-Backbone interact. energy: -0.683 local terms energy: -70.228106 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -13.642 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: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -84.981835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.981835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.981835 (E_RNA) where: Base-Base interactions energy: -30.193 where: short stacking energy: -28.311 Base-Backbone interact. energy: -0.217 local terms energy: -54.571668 where: bonds (distance) C4'-P energy: -10.819 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -3.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -89.470404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.470404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.470404 (E_RNA) where: Base-Base interactions energy: -31.937 where: short stacking energy: -31.492 Base-Backbone interact. energy: -0.013 local terms energy: -57.520501 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -9.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -239.064876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.064876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.064876 (E_RNA) where: Base-Base interactions energy: -158.208 where: short stacking energy: -68.716 Base-Backbone interact. energy: -1.595 local terms energy: -79.261692 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -9.734 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: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -244.271159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.271159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.271159 (E_RNA) where: Base-Base interactions energy: -163.922 where: short stacking energy: -64.534 Base-Backbone interact. energy: -0.587 local terms energy: -79.762853 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -21.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -222.809984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.809984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.809984 (E_RNA) where: Base-Base interactions energy: -146.516 where: short stacking energy: -66.611 Base-Backbone interact. energy: -0.047 local terms energy: -76.246316 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -21.257 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: 469 Temperature: 1.050000 Total energy: -204.608352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.608352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.608352 (E_RNA) where: Base-Base interactions energy: -132.519 where: short stacking energy: -55.210 Base-Backbone interact. energy: -0.824 local terms energy: -71.265841 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -11.577 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -14.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -207.179695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.179695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.179695 (E_RNA) where: Base-Base interactions energy: -133.031 where: short stacking energy: -57.622 Base-Backbone interact. energy: -0.208 local terms energy: -73.940489 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -18.974 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: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -213.028892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.028892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.028892 (E_RNA) where: Base-Base interactions energy: -130.376 where: short stacking energy: -61.667 Base-Backbone interact. energy: -0.432 local terms energy: -82.220240 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -164.751099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.751099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.751099 (E_RNA) where: Base-Base interactions energy: -98.767 where: short stacking energy: -45.386 Base-Backbone interact. energy: -0.764 local terms energy: -65.219690 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -11.248 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: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -165.841044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.841044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.841044 (E_RNA) where: Base-Base interactions energy: -98.912 where: short stacking energy: -45.636 Base-Backbone interact. energy: -0.019 local terms energy: -66.910097 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -7.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -97.801618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.801618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.801618 (E_RNA) where: Base-Base interactions energy: -43.162 where: short stacking energy: -41.668 Base-Backbone interact. energy: -0.045 local terms energy: -54.594737 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -12.191 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -6.252 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: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -80.774403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.774403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.774403 (E_RNA) where: Base-Base interactions energy: -31.813 where: short stacking energy: -16.166 Base-Backbone interact. energy: -0.127 local terms energy: -48.834329 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -3.795 tors. eta vs tors. theta energy: -2.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -247.819802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.819802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.819802 (E_RNA) where: Base-Base interactions energy: -167.106 where: short stacking energy: -67.959 Base-Backbone interact. energy: -0.063 local terms energy: -80.650658 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -7.194 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: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -238.068863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.068863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.068863 (E_RNA) where: Base-Base interactions energy: -154.512 where: short stacking energy: -71.486 Base-Backbone interact. energy: -0.195 local terms energy: -83.361315 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -229.621408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.621408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.621408 (E_RNA) where: Base-Base interactions energy: -151.912 where: short stacking energy: -75.956 Base-Backbone interact. energy: -0.094 local terms energy: -77.615121 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -22.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -231.656827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.656827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.656827 (E_RNA) where: Base-Base interactions energy: -158.918 where: short stacking energy: -61.828 Base-Backbone interact. energy: -0.076 local terms energy: -72.663059 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -200.467932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.467932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.467932 (E_RNA) where: Base-Base interactions energy: -124.524 where: short stacking energy: -59.626 Base-Backbone interact. energy: -0.184 local terms energy: -75.759915 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -15.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -185.781661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.781661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.781661 (E_RNA) where: Base-Base interactions energy: -117.304 where: short stacking energy: -48.457 Base-Backbone interact. energy: -0.155 local terms energy: -68.323182 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -14.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -162.690026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.690026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.690026 (E_RNA) where: Base-Base interactions energy: -99.200 where: short stacking energy: -46.517 Base-Backbone interact. energy: -0.009 local terms energy: -63.481467 where: bonds (distance) C4'-P energy: -9.668 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -137.880921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.880921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.880921 (E_RNA) where: Base-Base interactions energy: -93.194 where: short stacking energy: -31.791 Base-Backbone interact. energy: -0.734 local terms energy: -43.953040 where: bonds (distance) C4'-P energy: -7.727 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -9.764 flat angles P-C4'-P energy: -4.880 tors. eta vs tors. theta energy: -5.258 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: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -82.041925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.041925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.041925 (E_RNA) where: Base-Base interactions energy: -28.601 where: short stacking energy: -23.249 Base-Backbone interact. energy: 1.114 local terms energy: -54.555309 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -8.835 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: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -81.082095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.082095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.082095 (E_RNA) where: Base-Base interactions energy: -33.033 where: short stacking energy: -25.394 Base-Backbone interact. energy: 0.470 local terms energy: -48.518556 where: bonds (distance) C4'-P energy: -9.980 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: 0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -241.134602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.134602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.134602 (E_RNA) where: Base-Base interactions energy: -158.795 where: short stacking energy: -74.319 Base-Backbone interact. energy: -0.653 local terms energy: -81.686662 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -249.584322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.584322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.584322 (E_RNA) where: Base-Base interactions energy: -167.333 where: short stacking energy: -72.562 Base-Backbone interact. energy: -0.415 local terms energy: -81.836837 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -230.835047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.835047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.835047 (E_RNA) where: Base-Base interactions energy: -153.600 where: short stacking energy: -69.062 Base-Backbone interact. energy: -0.062 local terms energy: -77.172515 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -219.927057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.927057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.927057 (E_RNA) where: Base-Base interactions energy: -144.261 where: short stacking energy: -67.208 Base-Backbone interact. energy: -0.122 local terms energy: -75.544291 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -18.165 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: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -212.701652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.701652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.701652 (E_RNA) where: Base-Base interactions energy: -136.222 where: short stacking energy: -61.341 Base-Backbone interact. energy: -0.016 local terms energy: -76.462738 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -15.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -187.673488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.673488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.673488 (E_RNA) where: Base-Base interactions energy: -122.793 where: short stacking energy: -60.395 Base-Backbone interact. energy: -0.249 local terms energy: -64.632195 where: bonds (distance) C4'-P energy: -13.372 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -14.418 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: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -170.279549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.279549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.279549 (E_RNA) where: Base-Base interactions energy: -100.643 where: short stacking energy: -49.162 Base-Backbone interact. energy: -0.171 local terms energy: -69.465757 where: bonds (distance) C4'-P energy: -10.333 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -87.404413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.404413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.404413 (E_RNA) where: Base-Base interactions energy: -39.364 where: short stacking energy: -19.021 Base-Backbone interact. energy: -0.304 local terms energy: -47.736343 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -10.775 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: 2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -114.747521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.747521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.747521 (E_RNA) where: Base-Base interactions energy: -58.808 where: short stacking energy: -36.528 Base-Backbone interact. energy: -0.061 local terms energy: -55.878841 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -4.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -76.678403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.678403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.678403 (E_RNA) where: Base-Base interactions energy: -27.424 where: short stacking energy: -18.065 Base-Backbone interact. energy: 0.083 local terms energy: -49.337610 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -11.019 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -236.897925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.897925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.897925 (E_RNA) where: Base-Base interactions energy: -155.175 where: short stacking energy: -64.756 Base-Backbone interact. energy: -0.895 local terms energy: -80.827426 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -242.362764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.362764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.362764 (E_RNA) where: Base-Base interactions energy: -164.707 where: short stacking energy: -72.058 Base-Backbone interact. energy: -0.175 local terms energy: -77.480087 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -11.770 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: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -225.077614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.077614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.077614 (E_RNA) where: Base-Base interactions energy: -149.904 where: short stacking energy: -65.898 Base-Backbone interact. energy: -0.597 local terms energy: -74.576872 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -220.856302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.856302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.856302 (E_RNA) where: Base-Base interactions energy: -145.797 where: short stacking energy: -59.557 Base-Backbone interact. energy: -0.265 local terms energy: -74.794921 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -18.132 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: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -212.699624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.699624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.699624 (E_RNA) where: Base-Base interactions energy: -147.407 where: short stacking energy: -65.542 Base-Backbone interact. energy: -0.116 local terms energy: -65.176867 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -191.514898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.514898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.514898 (E_RNA) where: Base-Base interactions energy: -129.795 where: short stacking energy: -60.931 Base-Backbone interact. energy: -0.889 local terms energy: -60.830398 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -10.199 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -15.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -172.328670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.328670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.328670 (E_RNA) where: Base-Base interactions energy: -118.429 where: short stacking energy: -48.081 Base-Backbone interact. energy: -0.113 local terms energy: -53.786493 where: bonds (distance) C4'-P energy: -10.263 bonds (distance) P-C4' energy: -8.670 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -13.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -99.614787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.614787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.614787 (E_RNA) where: Base-Base interactions energy: -42.570 where: short stacking energy: -42.318 Base-Backbone interact. energy: -0.260 local terms energy: -56.784759 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -85.628537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.628537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.628537 (E_RNA) where: Base-Base interactions energy: -32.062 where: short stacking energy: -31.792 Base-Backbone interact. energy: -0.417 local terms energy: -53.148681 where: bonds (distance) C4'-P energy: -11.078 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -11.063 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -82.897050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.897050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.897050 (E_RNA) where: Base-Base interactions energy: -29.258 where: short stacking energy: -29.258 Base-Backbone interact. energy: -0.389 local terms energy: -53.250419 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -241.019650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.019650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.019650 (E_RNA) where: Base-Base interactions energy: -156.981 where: short stacking energy: -64.620 Base-Backbone interact. energy: -0.830 local terms energy: -83.208133 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -239.774324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.774324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.774324 (E_RNA) where: Base-Base interactions energy: -160.887 where: short stacking energy: -72.866 Base-Backbone interact. energy: -0.339 local terms energy: -78.547849 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -21.469 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: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -235.001614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.001614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.001614 (E_RNA) where: Base-Base interactions energy: -155.518 where: short stacking energy: -68.077 Base-Backbone interact. energy: -0.286 local terms energy: -79.197762 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -206.918613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.918613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.918613 (E_RNA) where: Base-Base interactions energy: -133.234 where: short stacking energy: -66.130 Base-Backbone interact. energy: -0.247 local terms energy: -73.437496 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -218.097940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.097940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.097940 (E_RNA) where: Base-Base interactions energy: -142.945 where: short stacking energy: -66.353 Base-Backbone interact. energy: -0.048 local terms energy: -75.105389 where: bonds (distance) C4'-P energy: -8.886 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -188.384687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.384687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.384687 (E_RNA) where: Base-Base interactions energy: -123.282 where: short stacking energy: -59.132 Base-Backbone interact. energy: -0.403 local terms energy: -64.699699 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -14.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -174.788903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.788903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.788903 (E_RNA) where: Base-Base interactions energy: -117.860 where: short stacking energy: -49.644 Base-Backbone interact. energy: -0.266 local terms energy: -56.663597 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -9.352 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: 473 Temperature: 1.250000 Total energy: -90.336704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.336704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.336704 (E_RNA) where: Base-Base interactions energy: -35.087 where: short stacking energy: -33.239 Base-Backbone interact. energy: -0.322 local terms energy: -54.927457 where: bonds (distance) C4'-P energy: -9.749 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -14.007 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: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -85.473634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.473634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.473634 (E_RNA) where: Base-Base interactions energy: -27.258 where: short stacking energy: -27.258 Base-Backbone interact. energy: -0.110 local terms energy: -58.105914 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -10.729 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -3.195 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: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -92.339950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.339950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.339950 (E_RNA) where: Base-Base interactions energy: -31.548 where: short stacking energy: -23.051 Base-Backbone interact. energy: 0.133 local terms energy: -60.924753 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -5.556 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: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -237.294272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.294272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.294272 (E_RNA) where: Base-Base interactions energy: -158.804 where: short stacking energy: -68.579 Base-Backbone interact. energy: -0.262 local terms energy: -78.228924 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -11.014 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: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -241.897597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.897597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.897597 (E_RNA) where: Base-Base interactions energy: -156.370 where: short stacking energy: -68.760 Base-Backbone interact. energy: -0.688 local terms energy: -84.840305 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -219.917550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.917550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.917550 (E_RNA) where: Base-Base interactions energy: -144.804 where: short stacking energy: -81.246 Base-Backbone interact. energy: -0.041 local terms energy: -75.072562 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -9.782 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: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -230.163797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.163797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.163797 (E_RNA) where: Base-Base interactions energy: -146.935 where: short stacking energy: -67.017 Base-Backbone interact. energy: -0.019 local terms energy: -83.210128 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -216.418041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.418041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.418041 (E_RNA) where: Base-Base interactions energy: -143.151 where: short stacking energy: -66.698 Base-Backbone interact. energy: -0.410 local terms energy: -72.856477 where: bonds (distance) C4'-P energy: -11.344 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -192.958548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.958548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.958548 (E_RNA) where: Base-Base interactions energy: -123.272 where: short stacking energy: -62.190 Base-Backbone interact. energy: -0.120 local terms energy: -69.566678 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -14.444 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: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -175.719884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.719884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.719884 (E_RNA) where: Base-Base interactions energy: -110.898 where: short stacking energy: -40.017 Base-Backbone interact. energy: -0.121 local terms energy: -64.700762 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -7.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -85.340626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.340626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.340626 (E_RNA) where: Base-Base interactions energy: -30.733 where: short stacking energy: -30.733 Base-Backbone interact. energy: 0.338 local terms energy: -54.944808 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -8.837 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: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -92.609899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.609899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.609899 (E_RNA) where: Base-Base interactions energy: -38.412 where: short stacking energy: -34.952 Base-Backbone interact. energy: -0.088 local terms energy: -54.109620 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -11.284 flat angles C4'-P-C4' energy: -8.332 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -5.837 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: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -75.341654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.341654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.341654 (E_RNA) where: Base-Base interactions energy: -26.075 where: short stacking energy: -26.075 Base-Backbone interact. energy: -0.213 local terms energy: -49.054026 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -1.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -236.203517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.203517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.203517 (E_RNA) where: Base-Base interactions energy: -152.880 where: short stacking energy: -65.738 Base-Backbone interact. energy: -0.036 local terms energy: -83.288107 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -240.677372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.677372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.677372 (E_RNA) where: Base-Base interactions energy: -161.662 where: short stacking energy: -72.368 Base-Backbone interact. energy: -0.842 local terms energy: -78.173563 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -241.043622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.043622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.043622 (E_RNA) where: Base-Base interactions energy: -161.436 where: short stacking energy: -69.560 Base-Backbone interact. energy: -0.096 local terms energy: -79.512593 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -11.843 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -23.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -226.781387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.781387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.781387 (E_RNA) where: Base-Base interactions energy: -152.320 where: short stacking energy: -74.494 Base-Backbone interact. energy: -0.008 local terms energy: -74.453400 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -2.185 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -207.006492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.006492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.006492 (E_RNA) where: Base-Base interactions energy: -139.857 where: short stacking energy: -61.969 Base-Backbone interact. energy: -0.111 local terms energy: -67.038337 where: bonds (distance) C4'-P energy: -10.209 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -16.172 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: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -185.972617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.972617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.972617 (E_RNA) where: Base-Base interactions energy: -111.569 where: short stacking energy: -42.515 Base-Backbone interact. energy: -0.592 local terms energy: -73.811644 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -14.283 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: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -181.198401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.198401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.198401 (E_RNA) where: Base-Base interactions energy: -127.187 where: short stacking energy: -53.475 Base-Backbone interact. energy: -0.149 local terms energy: -53.862670 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -9.382 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -8.766 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: 475 Temperature: 1.250000 Total energy: -88.015206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.015206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.015206 (E_RNA) where: Base-Base interactions energy: -25.009 where: short stacking energy: -25.210 Base-Backbone interact. energy: -0.058 local terms energy: -62.948949 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -4.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -93.439682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.439682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.439682 (E_RNA) where: Base-Base interactions energy: -37.448 where: short stacking energy: -37.318 Base-Backbone interact. energy: -0.006 local terms energy: -55.986159 where: bonds (distance) C4'-P energy: -10.825 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -89.927208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.927208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.927208 (E_RNA) where: Base-Base interactions energy: -39.761 where: short stacking energy: -24.348 Base-Backbone interact. energy: 1.475 local terms energy: -51.641025 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -5.618 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: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -248.451504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.451504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.451504 (E_RNA) where: Base-Base interactions energy: -163.440 where: short stacking energy: -74.044 Base-Backbone interact. energy: -0.000 local terms energy: -85.011376 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -23.141 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: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -237.552747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.552747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.552747 (E_RNA) where: Base-Base interactions energy: -156.388 where: short stacking energy: -72.178 Base-Backbone interact. energy: -2.159 local terms energy: -79.005862 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -221.812061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.812061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.812061 (E_RNA) where: Base-Base interactions energy: -146.107 where: short stacking energy: -80.381 Base-Backbone interact. energy: -0.383 local terms energy: -75.321104 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -223.187715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.187715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.187715 (E_RNA) where: Base-Base interactions energy: -153.672 where: short stacking energy: -66.562 Base-Backbone interact. energy: -0.082 local terms energy: -69.434219 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -180.988568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.988568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.988568 (E_RNA) where: Base-Base interactions energy: -110.887 where: short stacking energy: -53.923 Base-Backbone interact. energy: -0.069 local terms energy: -70.032225 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -10.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -220.148864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.148864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.148864 (E_RNA) where: Base-Base interactions energy: -151.075 where: short stacking energy: -70.037 Base-Backbone interact. energy: -0.421 local terms energy: -68.652995 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -19.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -205.366862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.366862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.366862 (E_RNA) where: Base-Base interactions energy: -128.768 where: short stacking energy: -61.699 Base-Backbone interact. energy: -0.996 local terms energy: -75.603596 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -19.164 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: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -85.985861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.985861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.985861 (E_RNA) where: Base-Base interactions energy: -35.198 where: short stacking energy: -34.123 Base-Backbone interact. energy: -0.952 local terms energy: -49.835849 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -5.660 flat angles P-C4'-P energy: -5.648 tors. eta vs tors. theta energy: -10.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -92.876583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.876583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.876583 (E_RNA) where: Base-Base interactions energy: -38.445 where: short stacking energy: -25.194 Base-Backbone interact. energy: 2.094 local terms energy: -56.525793 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -0.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -73.269262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.269262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.269262 (E_RNA) where: Base-Base interactions energy: -26.365 where: short stacking energy: -22.055 Base-Backbone interact. energy: -0.006 local terms energy: -46.898715 where: bonds (distance) C4'-P energy: -10.554 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -10.564 flat angles P-C4'-P energy: -5.370 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -248.862213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.862213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.862213 (E_RNA) where: Base-Base interactions energy: -166.513 where: short stacking energy: -70.631 Base-Backbone interact. energy: -0.106 local terms energy: -82.242944 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -11.034 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: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -234.026022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.026022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.026022 (E_RNA) where: Base-Base interactions energy: -154.320 where: short stacking energy: -60.176 Base-Backbone interact. energy: -0.383 local terms energy: -79.323130 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -11.810 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -20.934 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: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -229.021587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.021587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.021587 (E_RNA) where: Base-Base interactions energy: -144.593 where: short stacking energy: -68.298 Base-Backbone interact. energy: -0.078 local terms energy: -84.350556 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -213.276017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.276017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.276017 (E_RNA) where: Base-Base interactions energy: -142.199 where: short stacking energy: -65.091 Base-Backbone interact. energy: -0.035 local terms energy: -71.042654 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -20.750 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: 477 Temperature: 1.100000 Total energy: -220.644813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.644813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.644813 (E_RNA) where: Base-Base interactions energy: -149.543 where: short stacking energy: -65.077 Base-Backbone interact. energy: -0.041 local terms energy: -71.060303 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -210.207344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.207344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.207344 (E_RNA) where: Base-Base interactions energy: -138.472 where: short stacking energy: -59.227 Base-Backbone interact. energy: -0.089 local terms energy: -71.645972 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -11.139 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -12.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -184.834372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.834372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.834372 (E_RNA) where: Base-Base interactions energy: -109.728 where: short stacking energy: -60.573 Base-Backbone interact. energy: -0.149 local terms energy: -74.957860 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -93.426245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.426245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.426245 (E_RNA) where: Base-Base interactions energy: -43.545 where: short stacking energy: -43.545 Base-Backbone interact. energy: -0.002 local terms energy: -49.879148 where: bonds (distance) C4'-P energy: -7.133 bonds (distance) P-C4' energy: -9.411 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -81.808346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.808346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.808346 (E_RNA) where: Base-Base interactions energy: -30.787 where: short stacking energy: -22.512 Base-Backbone interact. energy: -0.233 local terms energy: -50.788400 where: bonds (distance) C4'-P energy: -10.709 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -10.776 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -3.665 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: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -97.927689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.927689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.927689 (E_RNA) where: Base-Base interactions energy: -45.908 where: short stacking energy: -37.866 Base-Backbone interact. energy: -0.252 local terms energy: -51.767123 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -4.743 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: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -246.796291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.796291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.796291 (E_RNA) where: Base-Base interactions energy: -165.564 where: short stacking energy: -79.065 Base-Backbone interact. energy: -1.017 local terms energy: -80.215411 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -10.234 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: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -239.450335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.450335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.450335 (E_RNA) where: Base-Base interactions energy: -158.211 where: short stacking energy: -71.800 Base-Backbone interact. energy: -0.129 local terms energy: -81.110684 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -227.594565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.594565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.594565 (E_RNA) where: Base-Base interactions energy: -153.870 where: short stacking energy: -64.178 Base-Backbone interact. energy: -0.801 local terms energy: -72.923088 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -208.006204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.006204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.006204 (E_RNA) where: Base-Base interactions energy: -132.026 where: short stacking energy: -69.257 Base-Backbone interact. energy: -0.486 local terms energy: -75.494582 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -11.385 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: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -220.093623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.093623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.093623 (E_RNA) where: Base-Base interactions energy: -145.000 where: short stacking energy: -60.710 Base-Backbone interact. energy: -0.070 local terms energy: -75.023577 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -13.478 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: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -210.167992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.167992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.167992 (E_RNA) where: Base-Base interactions energy: -138.622 where: short stacking energy: -65.197 Base-Backbone interact. energy: -0.101 local terms energy: -71.445407 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -8.184 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: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -194.103377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.103377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.103377 (E_RNA) where: Base-Base interactions energy: -119.583 where: short stacking energy: -59.416 Base-Backbone interact. energy: -1.647 local terms energy: -72.873171 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -18.259 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: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -97.125623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.125623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.125623 (E_RNA) where: Base-Base interactions energy: -44.403 where: short stacking energy: -29.001 Base-Backbone interact. energy: -0.010 local terms energy: -52.713011 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -10.253 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -0.878 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: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -85.369871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.369871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.369871 (E_RNA) where: Base-Base interactions energy: -39.315 where: short stacking energy: -39.315 Base-Backbone interact. energy: -0.198 local terms energy: -45.855939 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -9.202 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -91.815210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.815210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.815210 (E_RNA) where: Base-Base interactions energy: -43.037 where: short stacking energy: -43.137 Base-Backbone interact. energy: -0.056 local terms energy: -48.722178 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -11.502 flat angles P-C4'-P energy: 0.004 tors. eta vs tors. theta energy: -10.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -239.590116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.590116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.590116 (E_RNA) where: Base-Base interactions energy: -159.614 where: short stacking energy: -71.666 Base-Backbone interact. energy: -1.552 local terms energy: -78.424003 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -238.705275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.705275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.705275 (E_RNA) where: Base-Base interactions energy: -165.131 where: short stacking energy: -66.887 Base-Backbone interact. energy: -1.711 local terms energy: -71.862666 where: bonds (distance) C4'-P energy: -12.979 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -9.206 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: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -243.751487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.751487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.751487 (E_RNA) where: Base-Base interactions energy: -159.882 where: short stacking energy: -73.103 Base-Backbone interact. energy: -0.868 local terms energy: -83.000827 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -200.347998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.347998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.347998 (E_RNA) where: Base-Base interactions energy: -137.066 where: short stacking energy: -60.231 Base-Backbone interact. energy: -0.309 local terms energy: -62.973254 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -12.043 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: -15.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -216.020559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.020559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.020559 (E_RNA) where: Base-Base interactions energy: -138.980 where: short stacking energy: -64.578 Base-Backbone interact. energy: -0.597 local terms energy: -76.443568 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -216.170634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.170634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.170634 (E_RNA) where: Base-Base interactions energy: -142.291 where: short stacking energy: -70.659 Base-Backbone interact. energy: -0.395 local terms energy: -73.484181 where: bonds (distance) C4'-P energy: -9.427 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -209.371605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.371605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.371605 (E_RNA) where: Base-Base interactions energy: -134.571 where: short stacking energy: -65.907 Base-Backbone interact. energy: -0.006 local terms energy: -74.794535 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -78.131102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.131102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.131102 (E_RNA) where: Base-Base interactions energy: -28.040 where: short stacking energy: -23.569 Base-Backbone interact. energy: -0.143 local terms energy: -49.948811 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -1.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -102.862241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.862241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.862241 (E_RNA) where: Base-Base interactions energy: -44.442 where: short stacking energy: -42.676 Base-Backbone interact. energy: -0.117 local terms energy: -58.303184 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -7.530 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: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -89.100170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.100170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.100170 (E_RNA) where: Base-Base interactions energy: -31.350 where: short stacking energy: -31.350 Base-Backbone interact. energy: -0.304 local terms energy: -57.446215 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -9.312 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -8.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -243.504203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.504203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.504203 (E_RNA) where: Base-Base interactions energy: -163.277 where: short stacking energy: -75.392 Base-Backbone interact. energy: -0.435 local terms energy: -79.792593 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -242.124954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.124954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.124954 (E_RNA) where: Base-Base interactions energy: -162.032 where: short stacking energy: -77.018 Base-Backbone interact. energy: -0.331 local terms energy: -79.762200 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -19.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -233.920264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.920264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.920264 (E_RNA) where: Base-Base interactions energy: -155.328 where: short stacking energy: -64.983 Base-Backbone interact. energy: -0.740 local terms energy: -77.852039 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -10.414 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: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -217.498114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.498114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.498114 (E_RNA) where: Base-Base interactions energy: -135.520 where: short stacking energy: -73.217 Base-Backbone interact. energy: -0.914 local terms energy: -81.064842 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -18.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -221.380003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.380003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.380003 (E_RNA) where: Base-Base interactions energy: -153.318 where: short stacking energy: -61.530 Base-Backbone interact. energy: 0.220 local terms energy: -68.282254 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -15.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -212.786966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.786966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.786966 (E_RNA) where: Base-Base interactions energy: -140.488 where: short stacking energy: -58.475 Base-Backbone interact. energy: -1.375 local terms energy: -70.923492 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -206.535153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.535153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.535153 (E_RNA) where: Base-Base interactions energy: -134.562 where: short stacking energy: -56.366 Base-Backbone interact. energy: -0.079 local terms energy: -71.894416 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -15.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -96.752556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.752556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.752556 (E_RNA) where: Base-Base interactions energy: -47.933 where: short stacking energy: -23.980 Base-Backbone interact. energy: -0.391 local terms energy: -48.428348 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: 0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -86.417125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.417125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.417125 (E_RNA) where: Base-Base interactions energy: -35.464 where: short stacking energy: -35.464 Base-Backbone interact. energy: -0.744 local terms energy: -50.209391 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -8.268 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -7.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -88.032600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.032600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.032600 (E_RNA) where: Base-Base interactions energy: -38.512 where: short stacking energy: -38.512 Base-Backbone interact. energy: 0.023 local terms energy: -49.544478 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -12.350 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -251.468306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.468306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.468306 (E_RNA) where: Base-Base interactions energy: -163.995 where: short stacking energy: -78.906 Base-Backbone interact. energy: -0.033 local terms energy: -87.439839 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -247.775419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.775419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.775419 (E_RNA) where: Base-Base interactions energy: -167.541 where: short stacking energy: -66.958 Base-Backbone interact. energy: -0.272 local terms energy: -79.963362 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -228.129640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.129640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.129640 (E_RNA) where: Base-Base interactions energy: -151.111 where: short stacking energy: -68.545 Base-Backbone interact. energy: -0.479 local terms energy: -76.539116 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -214.129861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.129861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.129861 (E_RNA) where: Base-Base interactions energy: -137.178 where: short stacking energy: -61.943 Base-Backbone interact. energy: -0.130 local terms energy: -76.822600 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -16.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -214.860859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.860859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.860859 (E_RNA) where: Base-Base interactions energy: -142.980 where: short stacking energy: -64.199 Base-Backbone interact. energy: -0.095 local terms energy: -71.785858 where: bonds (distance) C4'-P energy: -11.537 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -193.479987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.479987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.479987 (E_RNA) where: Base-Base interactions energy: -117.832 where: short stacking energy: -61.395 Base-Backbone interact. energy: -0.185 local terms energy: -75.463364 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -15.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -198.541530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.541530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.541530 (E_RNA) where: Base-Base interactions energy: -128.503 where: short stacking energy: -51.398 Base-Backbone interact. energy: -0.009 local terms energy: -70.029094 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -11.059 flat angles P-C4'-P energy: -12.089 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: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -102.750045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.750045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.750045 (E_RNA) where: Base-Base interactions energy: -48.421 where: short stacking energy: -25.247 Base-Backbone interact. energy: -0.041 local terms energy: -54.287753 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -94.961764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.961764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.961764 (E_RNA) where: Base-Base interactions energy: -36.134 where: short stacking energy: -33.655 Base-Backbone interact. energy: 1.784 local terms energy: -60.611686 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -11.316 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -9.550 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: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -89.594826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.594826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.594826 (E_RNA) where: Base-Base interactions energy: -35.418 where: short stacking energy: -35.418 Base-Backbone interact. energy: -0.013 local terms energy: -54.164339 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -251.146185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.146185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.146185 (E_RNA) where: Base-Base interactions energy: -174.490 where: short stacking energy: -74.713 Base-Backbone interact. energy: -0.368 local terms energy: -76.288497 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -11.607 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -243.230446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.230446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.230446 (E_RNA) where: Base-Base interactions energy: -161.817 where: short stacking energy: -71.321 Base-Backbone interact. energy: -0.682 local terms energy: -80.731807 where: bonds (distance) C4'-P energy: -10.122 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -12.603 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: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -232.581219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.581219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.581219 (E_RNA) where: Base-Base interactions energy: -153.799 where: short stacking energy: -70.301 Base-Backbone interact. energy: -1.085 local terms energy: -77.698150 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -211.885621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.885621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.885621 (E_RNA) where: Base-Base interactions energy: -137.615 where: short stacking energy: -61.849 Base-Backbone interact. energy: -0.475 local terms energy: -73.795556 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -8.969 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: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -218.367677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.367677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.367677 (E_RNA) where: Base-Base interactions energy: -142.328 where: short stacking energy: -60.611 Base-Backbone interact. energy: -0.034 local terms energy: -76.005593 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -19.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -177.207193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.207193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.207193 (E_RNA) where: Base-Base interactions energy: -110.652 where: short stacking energy: -50.393 Base-Backbone interact. energy: -0.231 local terms energy: -66.324277 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -11.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -205.238418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.238418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.238418 (E_RNA) where: Base-Base interactions energy: -135.346 where: short stacking energy: -66.090 Base-Backbone interact. energy: -0.002 local terms energy: -69.889715 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -16.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -101.275122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.275122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.275122 (E_RNA) where: Base-Base interactions energy: -37.214 where: short stacking energy: -37.105 Base-Backbone interact. energy: -0.182 local terms energy: -63.878301 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -9.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -86.354535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.354535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.354535 (E_RNA) where: Base-Base interactions energy: -34.459 where: short stacking energy: -30.262 Base-Backbone interact. energy: 0.502 local terms energy: -52.397439 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -10.485 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -81.992866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.992866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.992866 (E_RNA) where: Base-Base interactions energy: -39.354 where: short stacking energy: -29.094 Base-Backbone interact. energy: -0.296 local terms energy: -42.343143 where: bonds (distance) C4'-P energy: -8.641 bonds (distance) P-C4' energy: -10.953 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -5.521 tors. eta vs tors. theta energy: -2.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -242.066787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.066787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.066787 (E_RNA) where: Base-Base interactions energy: -158.312 where: short stacking energy: -72.883 Base-Backbone interact. energy: -0.679 local terms energy: -83.075763 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -232.054810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.054810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.054810 (E_RNA) where: Base-Base interactions energy: -150.668 where: short stacking energy: -72.963 Base-Backbone interact. energy: 0.413 local terms energy: -81.800232 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -237.604962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.604962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.604962 (E_RNA) where: Base-Base interactions energy: -160.663 where: short stacking energy: -68.389 Base-Backbone interact. energy: -1.101 local terms energy: -75.841740 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -21.340 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: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -219.602047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.602047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.602047 (E_RNA) where: Base-Base interactions energy: -147.546 where: short stacking energy: -57.894 Base-Backbone interact. energy: 0.144 local terms energy: -72.200098 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -15.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -187.605656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.605656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.605656 (E_RNA) where: Base-Base interactions energy: -121.101 where: short stacking energy: -54.875 Base-Backbone interact. energy: -0.998 local terms energy: -65.506920 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -7.862 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: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -196.590697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.590697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.590697 (E_RNA) where: Base-Base interactions energy: -132.001 where: short stacking energy: -57.294 Base-Backbone interact. energy: -0.873 local terms energy: -63.716806 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -11.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -174.857948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.857948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.857948 (E_RNA) where: Base-Base interactions energy: -112.760 where: short stacking energy: -49.662 Base-Backbone interact. energy: -0.257 local terms energy: -61.840747 where: bonds (distance) C4'-P energy: -10.601 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -10.934 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: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -102.852162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.852162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.852162 (E_RNA) where: Base-Base interactions energy: -53.172 where: short stacking energy: -37.268 Base-Backbone interact. energy: -0.104 local terms energy: -49.576262 where: bonds (distance) C4'-P energy: -9.592 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -6.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -98.490469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.490469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.490469 (E_RNA) where: Base-Base interactions energy: -45.227 where: short stacking energy: -42.186 Base-Backbone interact. energy: -0.553 local terms energy: -52.710925 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: 0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -82.675119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.675119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.675119 (E_RNA) where: Base-Base interactions energy: -30.009 where: short stacking energy: -30.009 Base-Backbone interact. energy: -0.068 local terms energy: -52.598750 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -9.054 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -243.038047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.038047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.038047 (E_RNA) where: Base-Base interactions energy: -163.148 where: short stacking energy: -77.216 Base-Backbone interact. energy: 0.507 local terms energy: -80.396677 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -11.548 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -245.308674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.308674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.308674 (E_RNA) where: Base-Base interactions energy: -165.582 where: short stacking energy: -68.074 Base-Backbone interact. energy: -0.001 local terms energy: -79.725461 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -238.012115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.012115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.012115 (E_RNA) where: Base-Base interactions energy: -165.864 where: short stacking energy: -69.098 Base-Backbone interact. energy: -0.009 local terms energy: -72.139314 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -236.455446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.455446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.455446 (E_RNA) where: Base-Base interactions energy: -160.621 where: short stacking energy: -74.572 Base-Backbone interact. energy: -0.305 local terms energy: -75.529694 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -21.116 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: 484 Temperature: 1.100000 Total energy: -211.661462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.661462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.661462 (E_RNA) where: Base-Base interactions energy: -138.794 where: short stacking energy: -65.116 Base-Backbone interact. energy: -0.760 local terms energy: -72.107391 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -14.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -168.914748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.914748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.914748 (E_RNA) where: Base-Base interactions energy: -101.921 where: short stacking energy: -57.213 Base-Backbone interact. energy: -0.158 local terms energy: -66.836092 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -15.317 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: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -196.322729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.322729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.322729 (E_RNA) where: Base-Base interactions energy: -129.318 where: short stacking energy: -53.539 Base-Backbone interact. energy: -0.250 local terms energy: -66.754123 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -14.359 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: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -96.829932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.829932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.829932 (E_RNA) where: Base-Base interactions energy: -48.290 where: short stacking energy: -36.285 Base-Backbone interact. energy: -0.174 local terms energy: -48.366031 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -4.962 tors. eta vs tors. theta energy: -0.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -113.220253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.220253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.220253 (E_RNA) where: Base-Base interactions energy: -61.511 where: short stacking energy: -34.278 Base-Backbone interact. energy: -0.162 local terms energy: -51.547185 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -11.706 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -81.561620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.561620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.561620 (E_RNA) where: Base-Base interactions energy: -37.974 where: short stacking energy: -31.157 Base-Backbone interact. energy: -0.105 local terms energy: -43.483237 where: bonds (distance) C4'-P energy: -9.316 bonds (distance) P-C4' energy: -13.631 flat angles C4'-P-C4' energy: -11.323 flat angles P-C4'-P energy: -8.647 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: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -256.368071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.368071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.368071 (E_RNA) where: Base-Base interactions energy: -172.731 where: short stacking energy: -68.112 Base-Backbone interact. energy: -0.361 local terms energy: -83.276005 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -243.199778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.199778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.199778 (E_RNA) where: Base-Base interactions energy: -161.293 where: short stacking energy: -71.637 Base-Backbone interact. energy: -0.065 local terms energy: -81.842312 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -238.752381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.752381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.752381 (E_RNA) where: Base-Base interactions energy: -158.184 where: short stacking energy: -65.286 Base-Backbone interact. energy: -0.822 local terms energy: -79.746327 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -12.955 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: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -232.563216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.563216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.563216 (E_RNA) where: Base-Base interactions energy: -159.711 where: short stacking energy: -66.586 Base-Backbone interact. energy: -0.017 local terms energy: -72.834674 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -8.162 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -233.900987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.900987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.900987 (E_RNA) where: Base-Base interactions energy: -157.002 where: short stacking energy: -71.508 Base-Backbone interact. energy: -0.521 local terms energy: -76.377773 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -7.740 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: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -183.725059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.725059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.725059 (E_RNA) where: Base-Base interactions energy: -120.335 where: short stacking energy: -53.820 Base-Backbone interact. energy: -0.003 local terms energy: -63.386545 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -166.536649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.536649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.536649 (E_RNA) where: Base-Base interactions energy: -102.493 where: short stacking energy: -53.151 Base-Backbone interact. energy: -0.095 local terms energy: -63.948461 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -15.019 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: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -98.028907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.028907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.028907 (E_RNA) where: Base-Base interactions energy: -42.056 where: short stacking energy: -30.769 Base-Backbone interact. energy: -0.101 local terms energy: -55.871926 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -5.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -95.142182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.142182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.142182 (E_RNA) where: Base-Base interactions energy: -34.966 where: short stacking energy: -34.966 Base-Backbone interact. energy: -0.087 local terms energy: -60.088300 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -88.983365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.983365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.983365 (E_RNA) where: Base-Base interactions energy: -40.057 where: short stacking energy: -20.074 Base-Backbone interact. energy: 1.034 local terms energy: -49.960111 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: 3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -247.869351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.869351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.869351 (E_RNA) where: Base-Base interactions energy: -166.253 where: short stacking energy: -83.656 Base-Backbone interact. energy: -0.232 local terms energy: -81.384495 where: bonds (distance) C4'-P energy: -9.538 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -24.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -245.286160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.286160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.286160 (E_RNA) where: Base-Base interactions energy: -155.977 where: short stacking energy: -72.331 Base-Backbone interact. energy: -1.147 local terms energy: -88.162217 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -11.760 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: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -238.618210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.618210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.618210 (E_RNA) where: Base-Base interactions energy: -160.335 where: short stacking energy: -66.757 Base-Backbone interact. energy: 0.384 local terms energy: -78.667221 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -223.444372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.444372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.444372 (E_RNA) where: Base-Base interactions energy: -146.673 where: short stacking energy: -64.598 Base-Backbone interact. energy: -0.198 local terms energy: -76.573414 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -209.726393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.726393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.726393 (E_RNA) where: Base-Base interactions energy: -134.293 where: short stacking energy: -54.208 Base-Backbone interact. energy: -0.474 local terms energy: -74.959100 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -189.821019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.821019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.821019 (E_RNA) where: Base-Base interactions energy: -118.507 where: short stacking energy: -55.776 Base-Backbone interact. energy: -0.141 local terms energy: -71.172535 where: bonds (distance) C4'-P energy: -10.064 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -12.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -191.085307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.085307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.085307 (E_RNA) where: Base-Base interactions energy: -123.928 where: short stacking energy: -56.081 Base-Backbone interact. energy: 0.323 local terms energy: -67.479975 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -4.764 tors. eta vs tors. theta energy: -16.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -97.955700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.955700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.955700 (E_RNA) where: Base-Base interactions energy: -52.634 where: short stacking energy: -41.155 Base-Backbone interact. energy: -0.479 local terms energy: -44.842679 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -10.590 flat angles C4'-P-C4' energy: -11.626 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: 0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -88.227604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.227604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.227604 (E_RNA) where: Base-Base interactions energy: -30.684 where: short stacking energy: -26.216 Base-Backbone interact. energy: 1.512 local terms energy: -59.055987 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -9.234 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -80.587093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.587093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.587093 (E_RNA) where: Base-Base interactions energy: -31.600 where: short stacking energy: -31.600 Base-Backbone interact. energy: -0.008 local terms energy: -48.979063 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: 5.679 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -241.906669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.906669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.906669 (E_RNA) where: Base-Base interactions energy: -157.199 where: short stacking energy: -77.509 Base-Backbone interact. energy: -0.060 local terms energy: -84.647839 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -242.335980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.335980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.335980 (E_RNA) where: Base-Base interactions energy: -166.519 where: short stacking energy: -76.713 Base-Backbone interact. energy: -0.286 local terms energy: -75.531364 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -20.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -226.033614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.033614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.033614 (E_RNA) where: Base-Base interactions energy: -137.841 where: short stacking energy: -57.510 Base-Backbone interact. energy: -1.051 local terms energy: -87.141582 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -21.060 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: 487 Temperature: 1.050000 Total energy: -192.545262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.545262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.545262 (E_RNA) where: Base-Base interactions energy: -122.627 where: short stacking energy: -57.168 Base-Backbone interact. energy: -1.160 local terms energy: -68.758850 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -12.759 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: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -201.915796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.915796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.915796 (E_RNA) where: Base-Base interactions energy: -130.464 where: short stacking energy: -53.483 Base-Backbone interact. energy: 0.246 local terms energy: -71.698234 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -203.920127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.920127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.920127 (E_RNA) where: Base-Base interactions energy: -134.010 where: short stacking energy: -60.525 Base-Backbone interact. energy: -0.079 local terms energy: -69.831210 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -18.144 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: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -174.222173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.222173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.222173 (E_RNA) where: Base-Base interactions energy: -113.433 where: short stacking energy: -50.404 Base-Backbone interact. energy: -0.187 local terms energy: -60.601585 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -9.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -84.581263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.581263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.581263 (E_RNA) where: Base-Base interactions energy: -35.944 where: short stacking energy: -36.544 Base-Backbone interact. energy: 0.642 local terms energy: -49.279306 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -5.407 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -90.996230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.996230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.996230 (E_RNA) where: Base-Base interactions energy: -49.282 where: short stacking energy: -40.811 Base-Backbone interact. energy: -0.634 local terms energy: -41.080394 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -9.912 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -84.495416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.495416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.495416 (E_RNA) where: Base-Base interactions energy: -31.649 where: short stacking energy: -28.630 Base-Backbone interact. energy: -0.282 local terms energy: -52.563499 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -6.849 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: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -242.860623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.860623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.860623 (E_RNA) where: Base-Base interactions energy: -156.243 where: short stacking energy: -71.350 Base-Backbone interact. energy: -0.438 local terms energy: -86.179592 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -234.417112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.417112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.417112 (E_RNA) where: Base-Base interactions energy: -155.332 where: short stacking energy: -75.253 Base-Backbone interact. energy: 0.152 local terms energy: -79.237844 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -205.719395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.719395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.719395 (E_RNA) where: Base-Base interactions energy: -129.948 where: short stacking energy: -67.628 Base-Backbone interact. energy: -0.031 local terms energy: -75.739986 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -10.219 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: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -231.547289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.547289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.547289 (E_RNA) where: Base-Base interactions energy: -146.837 where: short stacking energy: -66.916 Base-Backbone interact. energy: -0.342 local terms energy: -84.368012 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -23.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -213.135250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.135250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.135250 (E_RNA) where: Base-Base interactions energy: -142.526 where: short stacking energy: -61.024 Base-Backbone interact. energy: -0.906 local terms energy: -69.703020 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -14.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -201.910859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.910859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.910859 (E_RNA) where: Base-Base interactions energy: -131.350 where: short stacking energy: -62.024 Base-Backbone interact. energy: -0.007 local terms energy: -70.554137 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -190.880333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.880333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.880333 (E_RNA) where: Base-Base interactions energy: -126.888 where: short stacking energy: -46.179 Base-Backbone interact. energy: -0.740 local terms energy: -63.251962 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -7.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -98.615534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.615534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.615534 (E_RNA) where: Base-Base interactions energy: -39.706 where: short stacking energy: -36.476 Base-Backbone interact. energy: -0.242 local terms energy: -58.666869 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -9.392 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -95.477245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.477245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.477245 (E_RNA) where: Base-Base interactions energy: -34.777 where: short stacking energy: -32.647 Base-Backbone interact. energy: -0.184 local terms energy: -60.516217 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -83.537660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.537660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.537660 (E_RNA) where: Base-Base interactions energy: -40.266 where: short stacking energy: -38.935 Base-Backbone interact. energy: -0.008 local terms energy: -43.264195 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -5.228 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: -4.489 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: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -242.904401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.904401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.904401 (E_RNA) where: Base-Base interactions energy: -157.902 where: short stacking energy: -65.315 Base-Backbone interact. energy: -1.285 local terms energy: -83.717355 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -20.338 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: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -215.951473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.951473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.951473 (E_RNA) where: Base-Base interactions energy: -144.504 where: short stacking energy: -66.479 Base-Backbone interact. energy: -0.501 local terms energy: -70.946955 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -15.073 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: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -235.194706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.194706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.194706 (E_RNA) where: Base-Base interactions energy: -157.500 where: short stacking energy: -69.333 Base-Backbone interact. energy: -0.099 local terms energy: -77.595755 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -218.817338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.817338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.817338 (E_RNA) where: Base-Base interactions energy: -146.982 where: short stacking energy: -66.492 Base-Backbone interact. energy: -0.572 local terms energy: -71.263661 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -213.456515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.456515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.456515 (E_RNA) where: Base-Base interactions energy: -140.832 where: short stacking energy: -63.849 Base-Backbone interact. energy: -0.247 local terms energy: -72.377491 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -183.492975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.492975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.492975 (E_RNA) where: Base-Base interactions energy: -117.997 where: short stacking energy: -54.941 Base-Backbone interact. energy: 0.261 local terms energy: -65.756691 where: bonds (distance) C4'-P energy: -10.564 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -12.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -177.945532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.945532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.945532 (E_RNA) where: Base-Base interactions energy: -113.657 where: short stacking energy: -49.402 Base-Backbone interact. energy: -0.041 local terms energy: -64.247778 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -3.352 tors. eta vs tors. theta energy: -15.566 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: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -98.753394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.753394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.753394 (E_RNA) where: Base-Base interactions energy: -40.690 where: short stacking energy: -40.272 Base-Backbone interact. energy: -0.024 local terms energy: -58.040136 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -6.704 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -13.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -82.332856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.332856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.332856 (E_RNA) where: Base-Base interactions energy: -28.016 where: short stacking energy: -25.699 Base-Backbone interact. energy: -0.213 local terms energy: -54.103710 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -11.951 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -1.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -84.878720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.878720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.878720 (E_RNA) where: Base-Base interactions energy: -36.349 where: short stacking energy: -36.349 Base-Backbone interact. energy: -0.060 local terms energy: -48.470380 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -4.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -226.031813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.031813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.031813 (E_RNA) where: Base-Base interactions energy: -146.183 where: short stacking energy: -63.988 Base-Backbone interact. energy: -1.782 local terms energy: -78.066896 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -17.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -232.584255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.584255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.584255 (E_RNA) where: Base-Base interactions energy: -151.485 where: short stacking energy: -70.453 Base-Backbone interact. energy: -2.558 local terms energy: -78.540914 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -23.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -236.414297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.414297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.414297 (E_RNA) where: Base-Base interactions energy: -158.723 where: short stacking energy: -63.439 Base-Backbone interact. energy: 0.343 local terms energy: -78.033495 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -20.557 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: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -201.100179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.100179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.100179 (E_RNA) where: Base-Base interactions energy: -131.771 where: short stacking energy: -62.878 Base-Backbone interact. energy: 0.078 local terms energy: -69.406587 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -8.840 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: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -207.348458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.348458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.348458 (E_RNA) where: Base-Base interactions energy: -137.254 where: short stacking energy: -59.305 Base-Backbone interact. energy: -0.405 local terms energy: -69.689895 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -11.017 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -191.435557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.435557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.435557 (E_RNA) where: Base-Base interactions energy: -128.495 where: short stacking energy: -52.109 Base-Backbone interact. energy: -0.213 local terms energy: -62.727829 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -12.917 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: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -110.213022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.213022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.213022 (E_RNA) where: Base-Base interactions energy: -45.909 where: short stacking energy: -45.909 Base-Backbone interact. energy: -0.028 local terms energy: -64.276616 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -11.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -183.847194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.847194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.847194 (E_RNA) where: Base-Base interactions energy: -117.872 where: short stacking energy: -65.567 Base-Backbone interact. energy: -0.048 local terms energy: -65.927065 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -12.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -80.194245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.194245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.194245 (E_RNA) where: Base-Base interactions energy: -31.249 where: short stacking energy: -31.249 Base-Backbone interact. energy: 0.054 local terms energy: -48.999276 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -5.520 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: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -87.410941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.410941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.410941 (E_RNA) where: Base-Base interactions energy: -32.825 where: short stacking energy: -32.825 Base-Backbone interact. energy: -0.296 local terms energy: -54.290174 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -9.262 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: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -243.961462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.961462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.961462 (E_RNA) where: Base-Base interactions energy: -153.801 where: short stacking energy: -69.543 Base-Backbone interact. energy: -2.639 local terms energy: -87.521596 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -244.356080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.356080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.356080 (E_RNA) where: Base-Base interactions energy: -170.566 where: short stacking energy: -69.596 Base-Backbone interact. energy: -0.551 local terms energy: -73.239633 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -11.418 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -245.918995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.918995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.918995 (E_RNA) where: Base-Base interactions energy: -163.247 where: short stacking energy: -78.342 Base-Backbone interact. energy: -0.054 local terms energy: -82.618410 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -209.512495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.512495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.512495 (E_RNA) where: Base-Base interactions energy: -142.803 where: short stacking energy: -61.868 Base-Backbone interact. energy: -0.110 local terms energy: -66.599905 where: bonds (distance) C4'-P energy: -7.242 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -20.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -209.839475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.839475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.839475 (E_RNA) where: Base-Base interactions energy: -131.094 where: short stacking energy: -72.620 Base-Backbone interact. energy: -0.558 local terms energy: -78.187397 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -99.556185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.556185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.556185 (E_RNA) where: Base-Base interactions energy: -47.084 where: short stacking energy: -38.360 Base-Backbone interact. energy: 0.274 local terms energy: -52.746203 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -10.872 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -4.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -205.220151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.220151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.220151 (E_RNA) where: Base-Base interactions energy: -128.980 where: short stacking energy: -55.090 Base-Backbone interact. energy: -0.028 local terms energy: -76.212304 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -17.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -192.911515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.911515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.911515 (E_RNA) where: Base-Base interactions energy: -119.847 where: short stacking energy: -53.102 Base-Backbone interact. energy: -0.046 local terms energy: -73.018369 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -16.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -86.585409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.585409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.585409 (E_RNA) where: Base-Base interactions energy: -34.274 where: short stacking energy: -33.713 Base-Backbone interact. energy: -0.387 local terms energy: -51.924792 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: 2.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -79.359651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.359651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.359651 (E_RNA) where: Base-Base interactions energy: -35.219 where: short stacking energy: -28.422 Base-Backbone interact. energy: 1.094 local terms energy: -45.233970 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -10.705 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: 2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -253.710806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.710806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.710806 (E_RNA) where: Base-Base interactions energy: -163.800 where: short stacking energy: -77.851 Base-Backbone interact. energy: -0.002 local terms energy: -89.908812 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -10.703 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: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -233.698766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.698766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.698766 (E_RNA) where: Base-Base interactions energy: -146.758 where: short stacking energy: -59.186 Base-Backbone interact. energy: -0.507 local terms energy: -86.433774 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -234.264897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.264897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.264897 (E_RNA) where: Base-Base interactions energy: -156.798 where: short stacking energy: -69.573 Base-Backbone interact. energy: -0.030 local terms energy: -77.437267 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -212.713170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.713170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.713170 (E_RNA) where: Base-Base interactions energy: -133.450 where: short stacking energy: -65.905 Base-Backbone interact. energy: -0.468 local terms energy: -78.795707 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -17.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -223.904380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.904380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.904380 (E_RNA) where: Base-Base interactions energy: -149.879 where: short stacking energy: -66.332 Base-Backbone interact. energy: -0.658 local terms energy: -73.367378 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -18.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -110.234229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.234229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.234229 (E_RNA) where: Base-Base interactions energy: -56.208 where: short stacking energy: -34.984 Base-Backbone interact. energy: -0.227 local terms energy: -53.798661 where: bonds (distance) C4'-P energy: -10.164 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -4.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -193.229355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.229355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.229355 (E_RNA) where: Base-Base interactions energy: -124.334 where: short stacking energy: -62.675 Base-Backbone interact. energy: -0.377 local terms energy: -68.518368 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -10.642 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -15.443 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: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -162.233808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.233808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.233808 (E_RNA) where: Base-Base interactions energy: -104.055 where: short stacking energy: -47.437 Base-Backbone interact. energy: -0.261 local terms energy: -57.917958 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -10.573 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: 492 Temperature: 1.300000 Total energy: -108.234854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.234854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.234854 (E_RNA) where: Base-Base interactions energy: -57.619 where: short stacking energy: -37.779 Base-Backbone interact. energy: -0.179 local terms energy: -50.436814 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -5.388 tors. eta vs tors. theta energy: -2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -80.880405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.880405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.880405 (E_RNA) where: Base-Base interactions energy: -34.643 where: short stacking energy: -32.387 Base-Backbone interact. energy: -0.021 local terms energy: -46.216134 where: bonds (distance) C4'-P energy: -9.888 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -8.193 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -243.999696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.999696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.999696 (E_RNA) where: Base-Base interactions energy: -162.465 where: short stacking energy: -74.650 Base-Backbone interact. energy: 0.262 local terms energy: -81.796854 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -24.261 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: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -236.983105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.983105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.983105 (E_RNA) where: Base-Base interactions energy: -154.725 where: short stacking energy: -65.192 Base-Backbone interact. energy: -0.104 local terms energy: -82.153821 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -20.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -233.912065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.912065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.912065 (E_RNA) where: Base-Base interactions energy: -153.020 where: short stacking energy: -70.197 Base-Backbone interact. energy: -0.025 local terms energy: -80.867189 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -211.251442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.251442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.251442 (E_RNA) where: Base-Base interactions energy: -133.425 where: short stacking energy: -65.341 Base-Backbone interact. energy: 0.603 local terms energy: -78.429400 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -19.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -209.004572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.004572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.004572 (E_RNA) where: Base-Base interactions energy: -138.745 where: short stacking energy: -75.908 Base-Backbone interact. energy: -0.621 local terms energy: -69.639263 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -11.705 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -10.078 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: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -193.891989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.891989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.891989 (E_RNA) where: Base-Base interactions energy: -119.323 where: short stacking energy: -56.002 Base-Backbone interact. energy: -0.060 local terms energy: -74.509176 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -15.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -107.264976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.264976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.264976 (E_RNA) where: Base-Base interactions energy: -44.890 where: short stacking energy: -44.890 Base-Backbone interact. energy: -0.195 local terms energy: -62.179145 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -171.108544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.108544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.108544 (E_RNA) where: Base-Base interactions energy: -109.482 where: short stacking energy: -52.729 Base-Backbone interact. energy: -0.159 local terms energy: -61.467798 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -11.574 flat angles C4'-P-C4' energy: -11.391 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -104.990545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.990545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.990545 (E_RNA) where: Base-Base interactions energy: -49.084 where: short stacking energy: -27.290 Base-Backbone interact. energy: 0.294 local terms energy: -56.201239 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -5.752 tors. eta vs tors. theta energy: -4.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -85.575852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.575852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.575852 (E_RNA) where: Base-Base interactions energy: -39.398 where: short stacking energy: -32.037 Base-Backbone interact. energy: -0.162 local terms energy: -46.015773 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -11.398 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -2.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -250.087041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.087041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.087041 (E_RNA) where: Base-Base interactions energy: -173.758 where: short stacking energy: -71.490 Base-Backbone interact. energy: -0.100 local terms energy: -76.229242 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -12.061 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -18.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -238.776346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.776346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.776346 (E_RNA) where: Base-Base interactions energy: -159.195 where: short stacking energy: -74.465 Base-Backbone interact. energy: -0.100 local terms energy: -79.481076 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -215.407647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.407647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.407647 (E_RNA) where: Base-Base interactions energy: -142.159 where: short stacking energy: -66.443 Base-Backbone interact. energy: -0.029 local terms energy: -73.220051 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -10.366 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: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -224.246254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.246254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.246254 (E_RNA) where: Base-Base interactions energy: -143.256 where: short stacking energy: -71.032 Base-Backbone interact. energy: -0.004 local terms energy: -80.986616 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -215.505094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.505094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.505094 (E_RNA) where: Base-Base interactions energy: -143.676 where: short stacking energy: -63.790 Base-Backbone interact. energy: -0.163 local terms energy: -71.666030 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -17.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -191.906678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.906678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.906678 (E_RNA) where: Base-Base interactions energy: -130.608 where: short stacking energy: -57.924 Base-Backbone interact. energy: -0.157 local terms energy: -61.142042 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -11.933 flat angles C4'-P-C4' energy: -10.645 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -16.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -186.214333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.214333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.214333 (E_RNA) where: Base-Base interactions energy: -116.177 where: short stacking energy: -54.795 Base-Backbone interact. energy: -0.105 local terms energy: -69.932418 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -13.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -93.027159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.027159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.027159 (E_RNA) where: Base-Base interactions energy: -32.922 where: short stacking energy: -32.922 Base-Backbone interact. energy: -0.047 local terms energy: -60.058401 where: bonds (distance) C4'-P energy: -9.750 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -8.957 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: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -97.047811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.047811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.047811 (E_RNA) where: Base-Base interactions energy: -36.582 where: short stacking energy: -36.582 Base-Backbone interact. energy: -0.263 local terms energy: -60.202465 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -6.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -75.093790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.093790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.093790 (E_RNA) where: Base-Base interactions energy: -28.078 where: short stacking energy: -9.347 Base-Backbone interact. energy: -0.684 local terms energy: -46.332073 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -12.247 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: 4.141 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: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -243.937401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.937401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.937401 (E_RNA) where: Base-Base interactions energy: -171.969 where: short stacking energy: -74.354 Base-Backbone interact. energy: -0.188 local terms energy: -71.780467 where: bonds (distance) C4'-P energy: -8.637 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -236.510088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.510088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.510088 (E_RNA) where: Base-Base interactions energy: -158.193 where: short stacking energy: -72.500 Base-Backbone interact. energy: 0.760 local terms energy: -79.077346 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -206.448511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.448511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.448511 (E_RNA) where: Base-Base interactions energy: -138.843 where: short stacking energy: -64.703 Base-Backbone interact. energy: -1.857 local terms energy: -65.747744 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -11.132 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -13.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -210.608780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.608780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.608780 (E_RNA) where: Base-Base interactions energy: -135.089 where: short stacking energy: -61.808 Base-Backbone interact. energy: -0.054 local terms energy: -75.465782 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -191.147189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.147189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.147189 (E_RNA) where: Base-Base interactions energy: -115.131 where: short stacking energy: -55.743 Base-Backbone interact. energy: -0.007 local terms energy: -76.008843 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -183.546210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.546210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.546210 (E_RNA) where: Base-Base interactions energy: -113.334 where: short stacking energy: -55.234 Base-Backbone interact. energy: -0.103 local terms energy: -70.109459 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -15.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -189.964379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.964379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.964379 (E_RNA) where: Base-Base interactions energy: -119.899 where: short stacking energy: -52.608 Base-Backbone interact. energy: -0.061 local terms energy: -70.003883 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -11.404 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: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -81.348982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.348982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.348982 (E_RNA) where: Base-Base interactions energy: -28.943 where: short stacking energy: -28.943 Base-Backbone interact. energy: -0.280 local terms energy: -52.126375 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -4.734 tors. eta vs tors. theta energy: -1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -81.639407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.639407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.639407 (E_RNA) where: Base-Base interactions energy: -43.922 where: short stacking energy: -31.533 Base-Backbone interact. energy: -0.040 local terms energy: -37.677867 where: bonds (distance) C4'-P energy: -9.199 bonds (distance) P-C4' energy: -5.894 flat angles C4'-P-C4' energy: -11.657 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -82.780976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.780976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.780976 (E_RNA) where: Base-Base interactions energy: -40.670 where: short stacking energy: -19.667 Base-Backbone interact. energy: 0.087 local terms energy: -42.198644 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -9.232 flat angles P-C4'-P energy: -3.515 tors. eta vs tors. theta energy: -3.193 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: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -246.833788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.833788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.833788 (E_RNA) where: Base-Base interactions energy: -166.935 where: short stacking energy: -79.060 Base-Backbone interact. energy: -0.614 local terms energy: -79.285214 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -24.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -239.870480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.870480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.870480 (E_RNA) where: Base-Base interactions energy: -161.942 where: short stacking energy: -62.134 Base-Backbone interact. energy: -1.039 local terms energy: -76.889418 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -243.310587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.310587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.310587 (E_RNA) where: Base-Base interactions energy: -165.109 where: short stacking energy: -78.488 Base-Backbone interact. energy: -0.974 local terms energy: -77.228207 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -20.567 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: 496 Temperature: 1.050000 Total energy: -205.994410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.994410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.994410 (E_RNA) where: Base-Base interactions energy: -136.417 where: short stacking energy: -61.648 Base-Backbone interact. energy: -0.070 local terms energy: -69.508110 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -18.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -199.636591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.636591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.636591 (E_RNA) where: Base-Base interactions energy: -132.024 where: short stacking energy: -62.246 Base-Backbone interact. energy: -0.424 local terms energy: -67.189473 where: bonds (distance) C4'-P energy: -8.257 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -16.628 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: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -189.418875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.418875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.418875 (E_RNA) where: Base-Base interactions energy: -123.168 where: short stacking energy: -58.893 Base-Backbone interact. energy: -0.089 local terms energy: -66.162057 where: bonds (distance) C4'-P energy: -10.736 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -10.216 flat angles P-C4'-P energy: -8.403 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: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -165.286181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.286181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.286181 (E_RNA) where: Base-Base interactions energy: -108.370 where: short stacking energy: -54.037 Base-Backbone interact. energy: 1.015 local terms energy: -57.931572 where: bonds (distance) C4'-P energy: -9.287 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -8.951 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: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -87.806097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.806097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.806097 (E_RNA) where: Base-Base interactions energy: -37.473 where: short stacking energy: -32.831 Base-Backbone interact. energy: -0.072 local terms energy: -50.260951 where: bonds (distance) C4'-P energy: -11.004 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -1.414 tors. eta vs tors. theta energy: -5.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -81.686269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.686269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.686269 (E_RNA) where: Base-Base interactions energy: -18.974 where: short stacking energy: -15.350 Base-Backbone interact. energy: 1.012 local terms energy: -63.724118 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -12.427 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: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -79.487511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.487511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.487511 (E_RNA) where: Base-Base interactions energy: -24.880 where: short stacking energy: -24.360 Base-Backbone interact. energy: -0.284 local terms energy: -54.324016 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -232.168109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.168109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.168109 (E_RNA) where: Base-Base interactions energy: -153.675 where: short stacking energy: -69.999 Base-Backbone interact. energy: -0.080 local terms energy: -78.412970 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -11.342 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: 2, replica: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -241.706272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.706272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.706272 (E_RNA) where: Base-Base interactions energy: -164.572 where: short stacking energy: -71.088 Base-Backbone interact. energy: -0.027 local terms energy: -77.106985 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -239.303306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.303306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.303306 (E_RNA) where: Base-Base interactions energy: -159.099 where: short stacking energy: -73.569 Base-Backbone interact. energy: -0.004 local terms energy: -80.200102 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -11.725 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: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -228.960233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.960233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.960233 (E_RNA) where: Base-Base interactions energy: -146.717 where: short stacking energy: -65.683 Base-Backbone interact. energy: -0.054 local terms energy: -82.188950 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -13.270 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: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -192.989561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.989561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.989561 (E_RNA) where: Base-Base interactions energy: -122.764 where: short stacking energy: -62.093 Base-Backbone interact. energy: -0.094 local terms energy: -70.132010 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -194.532752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.532752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.532752 (E_RNA) where: Base-Base interactions energy: -124.458 where: short stacking energy: -58.654 Base-Backbone interact. energy: -0.582 local terms energy: -69.492283 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -14.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -172.270747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.270747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.270747 (E_RNA) where: Base-Base interactions energy: -113.927 where: short stacking energy: -52.485 Base-Backbone interact. energy: 0.163 local terms energy: -58.506249 where: bonds (distance) C4'-P energy: -8.872 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -10.747 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -14.178 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: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -86.939398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.939398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.939398 (E_RNA) where: Base-Base interactions energy: -37.687 where: short stacking energy: -37.687 Base-Backbone interact. energy: 2.713 local terms energy: -51.965907 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -11.164 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -5.350 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: 497 Temperature: 1.300000 Total energy: -84.902467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.902467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.902467 (E_RNA) where: Base-Base interactions energy: -30.464 where: short stacking energy: -26.699 Base-Backbone interact. energy: -0.082 local terms energy: -54.356243 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -3.658 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: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -99.003391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.003391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.003391 (E_RNA) where: Base-Base interactions energy: -39.317 where: short stacking energy: -35.943 Base-Backbone interact. energy: -0.111 local terms energy: -59.575711 where: bonds (distance) C4'-P energy: -8.386 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -11.600 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -12.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/miR-34a-c0303498_01 DONE DONE DONE DONE DONE DONE DONE DONE