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/1-c1c70cf8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-c1c70cf8/inputs/seq.fa: 1 curr_seq: _GGGGGGGGGGGGGGGGGGGAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGGGGGGGGGGGGGGGAAAAAAAAAAAAA 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 32 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: 165 n_atoms_counter: 165 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 32.000000 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/1-c1c70cf8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-c1c70cf8/inputs/seq.fa: 1 curr_seq: _GGGGGGGGGGGGGGGGGGGAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGGGGGGGGGGGGGGGAAAAAAAAAAAAA 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 32 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: 165 n_atoms_counter: 165 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 32.000000 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/1-c1c70cf8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-c1c70cf8/inputs/seq.fa: 1 curr_seq: _GGGGGGGGGGGGGGGGGGGAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGGGGGGGGGGGGGGGAAAAAAAAAAAAA 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 32 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: 165 n_atoms_counter: 165 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 32.000000 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/1-c1c70cf8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-c1c70cf8/inputs/seq.fa: 1 curr_seq: _GGGGGGGGGGGGGGGGGGGAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGGGGGGGGGGGGGGGAAAAAAAAAAAAA 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 32 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: 165 n_atoms_counter: 165 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 32.000000 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/1-c1c70cf8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-c1c70cf8/inputs/seq.fa: 1 curr_seq: _GGGGGGGGGGGGGGGGGGGAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGGGGGGGGGGGGGGGAAAAAAAAAAAAA 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 32 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: 165 n_atoms_counter: 165 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 32.000000 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/1-c1c70cf8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-c1c70cf8/inputs/seq.fa: 1 curr_seq: _GGGGGGGGGGGGGGGGGGGAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGGGGGGGGGGGGGGGAAAAAAAAAAAAA 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 32 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: 165 n_atoms_counter: 165 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 32.000000 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/1-c1c70cf8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-c1c70cf8/inputs/seq.fa: 1 curr_seq: _GGGGGGGGGGGGGGGGGGGAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGGGGGGGGGGGGGGGAAAAAAAAAAAAA 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 32 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: 165 n_atoms_counter: 165 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 32.000000 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/1-c1c70cf8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-c1c70cf8/inputs/seq.fa: 1 curr_seq: _GGGGGGGGGGGGGGGGGGGAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGGGGGGGGGGGGGGGAAAAAAAAAAAAA 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 32 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: 165 n_atoms_counter: 165 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 32.000000 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/1-c1c70cf8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-c1c70cf8/inputs/seq.fa: 1 curr_seq: _GGGGGGGGGGGGGGGGGGGAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGGGGGGGGGGGGGGGAAAAAAAAAAAAA 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 32 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: 165 n_atoms_counter: 165 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 32.000000 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/1-c1c70cf8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-c1c70cf8/inputs/seq.fa: 1 curr_seq: _GGGGGGGGGGGGGGGGGGGAAAAAAAAAAAAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGGGGGGGGGGGGGGGGGAAAAAAAAAAAAA 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 32 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: 165 n_atoms_counter: 165 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 32.000000 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: -119.477407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.477407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.477407 (E_RNA) where: Base-Base interactions energy: -0.679 where: short stacking energy: -0.679 Base-Backbone interact. energy: -0.000 local terms energy: -118.798538 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -119.477407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.477407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.477407 (E_RNA) where: Base-Base interactions energy: -0.679 where: short stacking energy: -0.679 Base-Backbone interact. energy: -0.000 local terms energy: -118.798538 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.813 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -119.477407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.477407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.477407 (E_RNA) where: Base-Base interactions energy: -0.679 where: short stacking energy: -0.679 Base-Backbone interact. energy: -0.000 local terms energy: -118.798538 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.813 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -119.477407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.477407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.477407 (E_RNA) where: Base-Base interactions energy: -0.679 where: short stacking energy: -0.679 Base-Backbone interact. energy: -0.000 local terms energy: -118.798538 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -119.477407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.477407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.477407 (E_RNA) where: Base-Base interactions energy: -0.679 where: short stacking energy: -0.679 Base-Backbone interact. energy: -0.000 local terms energy: -118.798538 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -119.477407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.477407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.477407 (E_RNA) where: Base-Base interactions energy: -0.679 where: short stacking energy: -0.679 Base-Backbone interact. energy: -0.000 local terms energy: -118.798538 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.813 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -119.477407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.477407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.477407 (E_RNA) where: Base-Base interactions energy: -0.679 where: short stacking energy: -0.679 Base-Backbone interact. energy: -0.000 local terms energy: -118.798538 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.813 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -119.477407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.477407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.477407 (E_RNA) where: Base-Base interactions energy: -0.679 where: short stacking energy: -0.679 Base-Backbone interact. energy: -0.000 local terms energy: -118.798538 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.813 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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -119.477407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.477407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.477407 (E_RNA) where: Base-Base interactions energy: -0.679 where: short stacking energy: -0.679 Base-Backbone interact. energy: -0.000 local terms energy: -118.798538 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -119.477407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.477407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.477407 (E_RNA) where: Base-Base interactions energy: -0.679 where: short stacking energy: -0.679 Base-Backbone interact. energy: -0.000 local terms energy: -118.798538 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -210.597575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.597575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.597575 (E_RNA) where: Base-Base interactions energy: -104.495 where: short stacking energy: -104.495 Base-Backbone interact. energy: -0.068 local terms energy: -106.035072 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -19.043 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -200.635626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.635626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.635626 (E_RNA) where: Base-Base interactions energy: -95.842 where: short stacking energy: -95.842 Base-Backbone interact. energy: -0.003 local terms energy: -104.790897 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -198.748465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.748465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.748465 (E_RNA) where: Base-Base interactions energy: -92.187 where: short stacking energy: -91.690 Base-Backbone interact. energy: 1.430 local terms energy: -107.991663 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -20.698 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -176.446803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.446803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.446803 (E_RNA) where: Base-Base interactions energy: -83.607 where: short stacking energy: -82.538 Base-Backbone interact. energy: -0.219 local terms energy: -92.620573 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -14.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -164.269849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.269849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.269849 (E_RNA) where: Base-Base interactions energy: -82.641 where: short stacking energy: -82.152 Base-Backbone interact. energy: -0.058 local terms energy: -81.571375 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -14.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -146.138791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.138791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.138791 (E_RNA) where: Base-Base interactions energy: -65.292 where: short stacking energy: -65.292 Base-Backbone interact. energy: -1.422 local terms energy: -79.425061 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -158.801390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.801390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.801390 (E_RNA) where: Base-Base interactions energy: -73.364 where: short stacking energy: -73.364 Base-Backbone interact. energy: -0.141 local terms energy: -85.296145 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -10.471 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -146.935246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.935246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.935246 (E_RNA) where: Base-Base interactions energy: -71.750 where: short stacking energy: -71.750 Base-Backbone interact. energy: -0.001 local terms energy: -75.184548 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -9.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -125.283179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.283179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.283179 (E_RNA) where: Base-Base interactions energy: -56.677 where: short stacking energy: -56.677 Base-Backbone interact. energy: -0.124 local terms energy: -68.481724 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -131.234475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.234475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.234475 (E_RNA) where: Base-Base interactions energy: -54.386 where: short stacking energy: -51.756 Base-Backbone interact. energy: -0.315 local terms energy: -76.533108 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -231.216269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.216269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.216269 (E_RNA) where: Base-Base interactions energy: -115.445 where: short stacking energy: -114.057 Base-Backbone interact. energy: -0.000 local terms energy: -115.771475 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -228.303262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.303262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.303262 (E_RNA) where: Base-Base interactions energy: -114.841 where: short stacking energy: -114.841 Base-Backbone interact. energy: -0.014 local terms energy: -113.448727 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -198.609333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.609333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.609333 (E_RNA) where: Base-Base interactions energy: -99.088 where: short stacking energy: -97.465 Base-Backbone interact. energy: -0.106 local terms energy: -99.416003 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -19.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -182.695620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.695620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.695620 (E_RNA) where: Base-Base interactions energy: -90.206 where: short stacking energy: -90.206 Base-Backbone interact. energy: -0.658 local terms energy: -91.831288 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -16.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -151.725166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.725166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.725166 (E_RNA) where: Base-Base interactions energy: -67.376 where: short stacking energy: -61.887 Base-Backbone interact. energy: -1.079 local terms energy: -83.270701 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -9.308 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -174.339544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.339544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.339544 (E_RNA) where: Base-Base interactions energy: -90.292 where: short stacking energy: -90.292 Base-Backbone interact. energy: -0.099 local terms energy: -83.947954 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -137.662282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.662282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.662282 (E_RNA) where: Base-Base interactions energy: -64.737 where: short stacking energy: -62.485 Base-Backbone interact. energy: -0.667 local terms energy: -72.258660 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -125.841420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.841420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.841420 (E_RNA) where: Base-Base interactions energy: -42.198 where: short stacking energy: -42.464 Base-Backbone interact. energy: -0.209 local terms energy: -83.433761 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -13.263 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -127.330000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.330000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.330000 (E_RNA) where: Base-Base interactions energy: -48.362 where: short stacking energy: -45.189 Base-Backbone interact. energy: -0.238 local terms energy: -78.729745 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -7.433 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -111.828318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.828318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.828318 (E_RNA) where: Base-Base interactions energy: -43.455 where: short stacking energy: -40.381 Base-Backbone interact. energy: 3.594 local terms energy: -71.967767 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -0.970 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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -235.787138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.787138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.787138 (E_RNA) where: Base-Base interactions energy: -122.095 where: short stacking energy: -119.391 Base-Backbone interact. energy: -1.554 local terms energy: -112.138378 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -199.609044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.609044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.609044 (E_RNA) where: Base-Base interactions energy: -95.592 where: short stacking energy: -95.547 Base-Backbone interact. energy: -0.133 local terms energy: -103.883844 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -190.879083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.879083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.879083 (E_RNA) where: Base-Base interactions energy: -101.954 where: short stacking energy: -99.778 Base-Backbone interact. energy: -0.024 local terms energy: -88.901075 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -13.617 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -191.513002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.513002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.513002 (E_RNA) where: Base-Base interactions energy: -97.826 where: short stacking energy: -96.230 Base-Backbone interact. energy: -0.452 local terms energy: -93.235070 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -15.679 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: 4 Temperature: 1.100000 Total energy: -182.357067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.357067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.357067 (E_RNA) where: Base-Base interactions energy: -90.653 where: short stacking energy: -90.377 Base-Backbone interact. energy: -0.002 local terms energy: -91.701603 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -10.430 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: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -163.426517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.426517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.426517 (E_RNA) where: Base-Base interactions energy: -80.719 where: short stacking energy: -76.275 Base-Backbone interact. energy: -0.253 local terms energy: -82.454809 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -145.717311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.717311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.717311 (E_RNA) where: Base-Base interactions energy: -68.484 where: short stacking energy: -66.039 Base-Backbone interact. energy: -0.114 local terms energy: -77.119430 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -11.514 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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -156.323180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.323180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.323180 (E_RNA) where: Base-Base interactions energy: -65.547 where: short stacking energy: -65.547 Base-Backbone interact. energy: -0.513 local terms energy: -90.263374 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -21.129 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -131.887689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.887689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.887689 (E_RNA) where: Base-Base interactions energy: -58.441 where: short stacking energy: -57.626 Base-Backbone interact. energy: -0.619 local terms energy: -72.827486 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -6.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -118.598056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.598056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.598056 (E_RNA) where: Base-Base interactions energy: -60.377 where: short stacking energy: -53.533 Base-Backbone interact. energy: -0.635 local terms energy: -57.585542 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -2.687 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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -246.278732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.278732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.278732 (E_RNA) where: Base-Base interactions energy: -133.210 where: short stacking energy: -121.985 Base-Backbone interact. energy: -0.623 local terms energy: -112.445121 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -191.024429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.024429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.024429 (E_RNA) where: Base-Base interactions energy: -90.068 where: short stacking energy: -88.344 Base-Backbone interact. energy: 0.136 local terms energy: -101.091545 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -16.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -184.530010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.530010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.530010 (E_RNA) where: Base-Base interactions energy: -91.816 where: short stacking energy: -90.236 Base-Backbone interact. energy: -0.143 local terms energy: -92.570954 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -15.613 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: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -183.908517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.908517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.908517 (E_RNA) where: Base-Base interactions energy: -88.604 where: short stacking energy: -88.604 Base-Backbone interact. energy: -0.144 local terms energy: -95.160890 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -160.954701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.954701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.954701 (E_RNA) where: Base-Base interactions energy: -73.918 where: short stacking energy: -70.338 Base-Backbone interact. energy: -0.154 local terms energy: -86.882921 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -9.919 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: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -154.087937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.087937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.087937 (E_RNA) where: Base-Base interactions energy: -63.809 where: short stacking energy: -61.921 Base-Backbone interact. energy: -0.232 local terms energy: -90.046635 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -6.214 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: 5 Temperature: 1.200000 Total energy: -155.096257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.096257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.096257 (E_RNA) where: Base-Base interactions energy: -71.338 where: short stacking energy: -70.082 Base-Backbone interact. energy: 0.969 local terms energy: -84.727194 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -142.648202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.648202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.648202 (E_RNA) where: Base-Base interactions energy: -61.431 where: short stacking energy: -59.643 Base-Backbone interact. energy: -0.062 local terms energy: -81.154937 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -8.723 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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -133.249359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.249359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.249359 (E_RNA) where: Base-Base interactions energy: -58.457 where: short stacking energy: -53.015 Base-Backbone interact. energy: -0.884 local terms energy: -73.907798 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -7.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -119.794560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.794560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.794560 (E_RNA) where: Base-Base interactions energy: -57.186 where: short stacking energy: -56.122 Base-Backbone interact. energy: -0.479 local terms energy: -62.128776 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -3.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -253.992461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.992461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.992461 (E_RNA) where: Base-Base interactions energy: -139.361 where: short stacking energy: -125.192 Base-Backbone interact. energy: -0.295 local terms energy: -114.336848 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -32.737 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: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -225.601033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.601033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.601033 (E_RNA) where: Base-Base interactions energy: -115.156 where: short stacking energy: -98.792 Base-Backbone interact. energy: -0.692 local terms energy: -109.753664 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -195.661011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.661011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.661011 (E_RNA) where: Base-Base interactions energy: -97.013 where: short stacking energy: -91.673 Base-Backbone interact. energy: -0.078 local terms energy: -98.570375 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -15.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -168.365009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.365009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.365009 (E_RNA) where: Base-Base interactions energy: -81.492 where: short stacking energy: -81.492 Base-Backbone interact. energy: -0.063 local terms energy: -86.810466 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -16.195 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: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -158.370313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.370313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.370313 (E_RNA) where: Base-Base interactions energy: -69.656 where: short stacking energy: -66.645 Base-Backbone interact. energy: -0.262 local terms energy: -88.452718 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -11.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -169.600802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.600802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.600802 (E_RNA) where: Base-Base interactions energy: -82.494 where: short stacking energy: -80.129 Base-Backbone interact. energy: -0.335 local terms energy: -86.771368 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -150.327730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.327730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.327730 (E_RNA) where: Base-Base interactions energy: -77.508 where: short stacking energy: -77.443 Base-Backbone interact. energy: -0.077 local terms energy: -72.742929 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -11.406 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: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -137.005328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.005328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.005328 (E_RNA) where: Base-Base interactions energy: -58.809 where: short stacking energy: -58.809 Base-Backbone interact. energy: -0.260 local terms energy: -77.936496 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -11.724 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -121.431160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.431160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.431160 (E_RNA) where: Base-Base interactions energy: -56.449 where: short stacking energy: -56.293 Base-Backbone interact. energy: 1.041 local terms energy: -66.023483 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -12.344 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -11.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -131.968946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.968946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.968946 (E_RNA) where: Base-Base interactions energy: -59.017 where: short stacking energy: -58.740 Base-Backbone interact. energy: 1.119 local terms energy: -74.071015 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -12.333 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: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -257.282711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.282711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.282711 (E_RNA) where: Base-Base interactions energy: -133.246 where: short stacking energy: -118.224 Base-Backbone interact. energy: -0.642 local terms energy: -123.394279 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -35.634 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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -249.399312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.399312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.399312 (E_RNA) where: Base-Base interactions energy: -135.760 where: short stacking energy: -124.395 Base-Backbone interact. energy: -0.091 local terms energy: -113.548823 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -180.947307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.947307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.947307 (E_RNA) where: Base-Base interactions energy: -84.454 where: short stacking energy: -84.454 Base-Backbone interact. energy: -0.124 local terms energy: -96.369634 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -15.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -190.969530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.969530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.969530 (E_RNA) where: Base-Base interactions energy: -94.830 where: short stacking energy: -90.647 Base-Backbone interact. energy: -0.181 local terms energy: -95.958733 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -197.062895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.062895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.062895 (E_RNA) where: Base-Base interactions energy: -92.696 where: short stacking energy: -92.696 Base-Backbone interact. energy: -0.031 local terms energy: -104.336038 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -15.802 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: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -151.047713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.047713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.047713 (E_RNA) where: Base-Base interactions energy: -69.202 where: short stacking energy: -65.084 Base-Backbone interact. energy: 0.287 local terms energy: -82.132840 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -7.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -157.625055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.625055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.625055 (E_RNA) where: Base-Base interactions energy: -73.857 where: short stacking energy: -73.857 Base-Backbone interact. energy: -0.299 local terms energy: -83.468769 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -13.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -154.979122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.979122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.979122 (E_RNA) where: Base-Base interactions energy: -70.410 where: short stacking energy: -70.410 Base-Backbone interact. energy: -0.111 local terms energy: -84.458630 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -13.722 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: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -121.472288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.472288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.472288 (E_RNA) where: Base-Base interactions energy: -48.803 where: short stacking energy: -48.803 Base-Backbone interact. energy: 1.356 local terms energy: -74.025766 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -9.629 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: 7 Temperature: 1.350000 Total energy: -130.511334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.511334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.511334 (E_RNA) where: Base-Base interactions energy: -63.764 where: short stacking energy: -63.764 Base-Backbone interact. energy: -0.100 local terms energy: -66.647672 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -8.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -234.886310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.886310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.886310 (E_RNA) where: Base-Base interactions energy: -127.384 where: short stacking energy: -114.768 Base-Backbone interact. energy: -0.551 local terms energy: -106.951384 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -26.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -225.970900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.970900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.970900 (E_RNA) where: Base-Base interactions energy: -117.042 where: short stacking energy: -100.416 Base-Backbone interact. energy: -0.251 local terms energy: -108.677366 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -213.867693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.867693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.867693 (E_RNA) where: Base-Base interactions energy: -105.444 where: short stacking energy: -96.257 Base-Backbone interact. energy: -0.074 local terms energy: -108.348772 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -190.471157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.471157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.471157 (E_RNA) where: Base-Base interactions energy: -93.926 where: short stacking energy: -92.086 Base-Backbone interact. energy: -0.142 local terms energy: -96.403293 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -18.430 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: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -176.728778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.728778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.728778 (E_RNA) where: Base-Base interactions energy: -79.853 where: short stacking energy: -79.853 Base-Backbone interact. energy: 1.753 local terms energy: -98.629102 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -167.155719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.155719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.155719 (E_RNA) where: Base-Base interactions energy: -80.072 where: short stacking energy: -78.966 Base-Backbone interact. energy: -0.125 local terms energy: -86.957843 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -140.950413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.950413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.950413 (E_RNA) where: Base-Base interactions energy: -61.064 where: short stacking energy: -60.678 Base-Backbone interact. energy: -0.044 local terms energy: -79.842639 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -3.986 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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -130.741947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.741947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.741947 (E_RNA) where: Base-Base interactions energy: -52.179 where: short stacking energy: -50.334 Base-Backbone interact. energy: -0.128 local terms energy: -78.434932 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -7.142 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: 8 Temperature: 1.300000 Total energy: -118.357545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.357545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.357545 (E_RNA) where: Base-Base interactions energy: -50.259 where: short stacking energy: -48.228 Base-Backbone interact. energy: -0.866 local terms energy: -67.232701 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -14.498 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: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -123.490104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.490104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.490104 (E_RNA) where: Base-Base interactions energy: -51.008 where: short stacking energy: -51.008 Base-Backbone interact. energy: 3.004 local terms energy: -75.486583 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -238.055855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.055855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.055855 (E_RNA) where: Base-Base interactions energy: -123.369 where: short stacking energy: -119.707 Base-Backbone interact. energy: -0.374 local terms energy: -114.313352 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -227.011399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.011399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.011399 (E_RNA) where: Base-Base interactions energy: -119.007 where: short stacking energy: -112.288 Base-Backbone interact. energy: -0.481 local terms energy: -107.524163 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -209.858534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.858534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.858534 (E_RNA) where: Base-Base interactions energy: -118.339 where: short stacking energy: -113.824 Base-Backbone interact. energy: -0.163 local terms energy: -91.356957 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -22.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -170.128539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.128539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.128539 (E_RNA) where: Base-Base interactions energy: -81.600 where: short stacking energy: -81.588 Base-Backbone interact. energy: -1.171 local terms energy: -87.357416 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -14.076 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: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -166.594756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.594756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.594756 (E_RNA) where: Base-Base interactions energy: -75.255 where: short stacking energy: -75.255 Base-Backbone interact. energy: -0.156 local terms energy: -91.184471 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -146.891275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.891275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.891275 (E_RNA) where: Base-Base interactions energy: -66.149 where: short stacking energy: -62.274 Base-Backbone interact. energy: -1.187 local terms energy: -79.555674 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -7.429 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: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -148.741490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.741490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.741490 (E_RNA) where: Base-Base interactions energy: -64.451 where: short stacking energy: -64.451 Base-Backbone interact. energy: -0.406 local terms energy: -83.884517 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -11.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -142.167750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.167750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.167750 (E_RNA) where: Base-Base interactions energy: -68.483 where: short stacking energy: -64.941 Base-Backbone interact. energy: -0.199 local terms energy: -73.485956 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -9.667 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: 9 Temperature: 1.300000 Total energy: -122.085158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.085158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.085158 (E_RNA) where: Base-Base interactions energy: -51.589 where: short stacking energy: -49.012 Base-Backbone interact. energy: -0.511 local terms energy: -69.985450 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -138.517824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.517824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.517824 (E_RNA) where: Base-Base interactions energy: -60.227 where: short stacking energy: -59.159 Base-Backbone interact. energy: -0.529 local terms energy: -77.761347 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -256.321593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.321593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.321593 (E_RNA) where: Base-Base interactions energy: -136.397 where: short stacking energy: -124.485 Base-Backbone interact. energy: -0.361 local terms energy: -119.563512 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -205.578959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.578959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.578959 (E_RNA) where: Base-Base interactions energy: -110.129 where: short stacking energy: -105.356 Base-Backbone interact. energy: -0.025 local terms energy: -95.425472 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -217.385084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.385084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.385084 (E_RNA) where: Base-Base interactions energy: -106.915 where: short stacking energy: -106.891 Base-Backbone interact. energy: -0.088 local terms energy: -110.382069 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -180.288579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.288579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.288579 (E_RNA) where: Base-Base interactions energy: -78.356 where: short stacking energy: -75.238 Base-Backbone interact. energy: -0.176 local terms energy: -101.756428 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -15.056 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: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -175.610451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.610451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.610451 (E_RNA) where: Base-Base interactions energy: -76.955 where: short stacking energy: -76.955 Base-Backbone interact. energy: -0.060 local terms energy: -98.595392 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -18.159 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: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -158.178651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.178651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.178651 (E_RNA) where: Base-Base interactions energy: -73.663 where: short stacking energy: -71.097 Base-Backbone interact. energy: -0.214 local terms energy: -84.301452 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -148.233105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.233105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.233105 (E_RNA) where: Base-Base interactions energy: -75.832 where: short stacking energy: -73.881 Base-Backbone interact. energy: -0.381 local terms energy: -72.019678 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -149.344694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.344694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.344694 (E_RNA) where: Base-Base interactions energy: -68.262 where: short stacking energy: -59.447 Base-Backbone interact. energy: -0.293 local terms energy: -80.789262 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -5.924 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: 10 Temperature: 1.300000 Total energy: -128.883599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.883599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.883599 (E_RNA) where: Base-Base interactions energy: -56.554 where: short stacking energy: -56.019 Base-Backbone interact. energy: 1.734 local terms energy: -74.063490 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -8.987 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: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -135.588983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.588983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.588983 (E_RNA) where: Base-Base interactions energy: -59.765 where: short stacking energy: -59.765 Base-Backbone interact. energy: -0.368 local terms energy: -75.456386 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -5.904 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: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -260.387801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.387801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.387801 (E_RNA) where: Base-Base interactions energy: -143.392 where: short stacking energy: -127.672 Base-Backbone interact. energy: -0.114 local terms energy: -116.881168 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -227.327555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.327555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.327555 (E_RNA) where: Base-Base interactions energy: -117.601 where: short stacking energy: -117.601 Base-Backbone interact. energy: -0.011 local terms energy: -109.715820 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -236.685950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.685950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.685950 (E_RNA) where: Base-Base interactions energy: -129.623 where: short stacking energy: -111.291 Base-Backbone interact. energy: -2.104 local terms energy: -104.959296 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -178.830050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.830050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.830050 (E_RNA) where: Base-Base interactions energy: -79.251 where: short stacking energy: -79.951 Base-Backbone interact. energy: 0.440 local terms energy: -100.019499 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -159.864253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.864253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.864253 (E_RNA) where: Base-Base interactions energy: -74.519 where: short stacking energy: -73.581 Base-Backbone interact. energy: -0.134 local terms energy: -85.211111 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -13.374 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: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -161.790167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.790167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.790167 (E_RNA) where: Base-Base interactions energy: -78.230 where: short stacking energy: -75.273 Base-Backbone interact. energy: -1.470 local terms energy: -82.090295 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -7.957 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: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -145.809033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.809033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.809033 (E_RNA) where: Base-Base interactions energy: -64.743 where: short stacking energy: -62.388 Base-Backbone interact. energy: -0.536 local terms energy: -80.530170 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -12.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -130.117592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.117592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.117592 (E_RNA) where: Base-Base interactions energy: -67.534 where: short stacking energy: -67.534 Base-Backbone interact. energy: -0.021 local terms energy: -62.562715 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -7.631 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -146.265481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.265481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.265481 (E_RNA) where: Base-Base interactions energy: -72.482 where: short stacking energy: -68.994 Base-Backbone interact. energy: -0.680 local terms energy: -73.103567 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -9.499 flat angles P-C4'-P energy: -11.116 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: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -116.262901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.262901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.262901 (E_RNA) where: Base-Base interactions energy: -47.612 where: short stacking energy: -40.092 Base-Backbone interact. energy: -0.821 local terms energy: -67.830210 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: 2.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -243.123862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.123862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.123862 (E_RNA) where: Base-Base interactions energy: -135.185 where: short stacking energy: -120.584 Base-Backbone interact. energy: -0.488 local terms energy: -107.450841 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -227.295083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.295083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.295083 (E_RNA) where: Base-Base interactions energy: -108.796 where: short stacking energy: -106.617 Base-Backbone interact. energy: -0.010 local terms energy: -118.489522 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -229.659975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.659975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.659975 (E_RNA) where: Base-Base interactions energy: -127.992 where: short stacking energy: -106.844 Base-Backbone interact. energy: -0.835 local terms energy: -100.832729 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -186.296510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.296510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.296510 (E_RNA) where: Base-Base interactions energy: -91.020 where: short stacking energy: -87.314 Base-Backbone interact. energy: -0.091 local terms energy: -95.185876 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -20.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -178.180965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.180965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.180965 (E_RNA) where: Base-Base interactions energy: -83.824 where: short stacking energy: -81.624 Base-Backbone interact. energy: -0.155 local terms energy: -94.201984 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -18.503 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: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -157.009325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.009325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.009325 (E_RNA) where: Base-Base interactions energy: -82.084 where: short stacking energy: -80.613 Base-Backbone interact. energy: -0.502 local terms energy: -74.423583 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -10.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -146.717048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.717048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.717048 (E_RNA) where: Base-Base interactions energy: -62.010 where: short stacking energy: -62.010 Base-Backbone interact. energy: -0.395 local terms energy: -84.312211 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -144.346775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.346775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.346775 (E_RNA) where: Base-Base interactions energy: -53.979 where: short stacking energy: -52.564 Base-Backbone interact. energy: -0.484 local terms energy: -89.883890 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -15.912 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: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -124.717292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.717292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.717292 (E_RNA) where: Base-Base interactions energy: -58.189 where: short stacking energy: -58.189 Base-Backbone interact. energy: -0.207 local terms energy: -66.320603 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -5.545 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: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -127.179822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.179822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.179822 (E_RNA) where: Base-Base interactions energy: -62.607 where: short stacking energy: -59.413 Base-Backbone interact. energy: -0.026 local terms energy: -64.546812 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -10.463 flat angles P-C4'-P energy: -11.179 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: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -242.822905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.822905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.822905 (E_RNA) where: Base-Base interactions energy: -127.150 where: short stacking energy: -116.810 Base-Backbone interact. energy: -1.461 local terms energy: -114.211885 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -234.108776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.108776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.108776 (E_RNA) where: Base-Base interactions energy: -116.800 where: short stacking energy: -106.698 Base-Backbone interact. energy: -0.247 local terms energy: -117.061159 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -27.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -218.718363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.718363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.718363 (E_RNA) where: Base-Base interactions energy: -112.974 where: short stacking energy: -111.473 Base-Backbone interact. energy: -0.040 local terms energy: -105.704646 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -30.462 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: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -194.407551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.407551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.407551 (E_RNA) where: Base-Base interactions energy: -98.561 where: short stacking energy: -98.310 Base-Backbone interact. energy: -0.071 local terms energy: -95.775059 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -13.523 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: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -182.569158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.569158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.569158 (E_RNA) where: Base-Base interactions energy: -84.758 where: short stacking energy: -81.603 Base-Backbone interact. energy: 1.512 local terms energy: -99.322974 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -158.794747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.794747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.794747 (E_RNA) where: Base-Base interactions energy: -72.852 where: short stacking energy: -68.993 Base-Backbone interact. energy: -1.678 local terms energy: -84.264954 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -13.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -146.611264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.611264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.611264 (E_RNA) where: Base-Base interactions energy: -62.267 where: short stacking energy: -58.305 Base-Backbone interact. energy: -0.665 local terms energy: -83.678917 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -19.174 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: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -129.261341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.261341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.261341 (E_RNA) where: Base-Base interactions energy: -59.545 where: short stacking energy: -58.552 Base-Backbone interact. energy: -0.347 local terms energy: -69.370243 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -5.889 tors. eta vs tors. theta energy: -7.944 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: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -130.437384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.437384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.437384 (E_RNA) where: Base-Base interactions energy: -55.972 where: short stacking energy: -53.674 Base-Backbone interact. energy: -0.581 local terms energy: -73.884353 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -10.182 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: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -142.681180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.681180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.681180 (E_RNA) where: Base-Base interactions energy: -59.756 where: short stacking energy: -58.713 Base-Backbone interact. energy: -0.176 local terms energy: -82.748700 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -11.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -237.522300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.522300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.522300 (E_RNA) where: Base-Base interactions energy: -129.584 where: short stacking energy: -114.252 Base-Backbone interact. energy: -0.547 local terms energy: -107.391182 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -229.345622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.345622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.345622 (E_RNA) where: Base-Base interactions energy: -122.938 where: short stacking energy: -107.050 Base-Backbone interact. energy: -0.361 local terms energy: -106.046685 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -223.335941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.335941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.335941 (E_RNA) where: Base-Base interactions energy: -113.867 where: short stacking energy: -113.867 Base-Backbone interact. energy: -0.001 local terms energy: -109.467597 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -31.601 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: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -192.899535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.899535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.899535 (E_RNA) where: Base-Base interactions energy: -100.945 where: short stacking energy: -97.299 Base-Backbone interact. energy: -0.096 local terms energy: -91.858663 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -193.812105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.812105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.812105 (E_RNA) where: Base-Base interactions energy: -95.215 where: short stacking energy: -95.215 Base-Backbone interact. energy: -1.116 local terms energy: -97.480563 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -17.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -151.282882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.282882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.282882 (E_RNA) where: Base-Base interactions energy: -72.578 where: short stacking energy: -70.539 Base-Backbone interact. energy: -0.764 local terms energy: -77.940373 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: -6.620 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: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -144.540831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.540831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.540831 (E_RNA) where: Base-Base interactions energy: -59.993 where: short stacking energy: -59.993 Base-Backbone interact. energy: -0.015 local terms energy: -84.532706 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -137.896279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.896279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.896279 (E_RNA) where: Base-Base interactions energy: -51.756 where: short stacking energy: -51.756 Base-Backbone interact. energy: -0.085 local terms energy: -86.055017 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -7.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -123.040874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.040874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.040874 (E_RNA) where: Base-Base interactions energy: -47.134 where: short stacking energy: -45.789 Base-Backbone interact. energy: -0.523 local terms energy: -75.384058 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -4.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -114.247444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.247444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.247444 (E_RNA) where: Base-Base interactions energy: -45.493 where: short stacking energy: -40.494 Base-Backbone interact. energy: -0.231 local terms energy: -68.523522 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -236.814440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.814440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.814440 (E_RNA) where: Base-Base interactions energy: -126.720 where: short stacking energy: -101.680 Base-Backbone interact. energy: -2.751 local terms energy: -107.343643 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -19.599 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: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -208.663923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.663923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.663923 (E_RNA) where: Base-Base interactions energy: -104.954 where: short stacking energy: -104.518 Base-Backbone interact. energy: -0.181 local terms energy: -103.529069 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -231.772575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.772575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.772575 (E_RNA) where: Base-Base interactions energy: -126.485 where: short stacking energy: -117.311 Base-Backbone interact. energy: -0.236 local terms energy: -105.051590 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -184.770371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.770371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.770371 (E_RNA) where: Base-Base interactions energy: -87.791 where: short stacking energy: -87.791 Base-Backbone interact. energy: -0.030 local terms energy: -96.949319 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -190.806542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.806542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.806542 (E_RNA) where: Base-Base interactions energy: -102.609 where: short stacking energy: -99.916 Base-Backbone interact. energy: -0.078 local terms energy: -88.119673 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -147.330118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.330118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.330118 (E_RNA) where: Base-Base interactions energy: -66.737 where: short stacking energy: -62.163 Base-Backbone interact. energy: 0.890 local terms energy: -81.483352 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -9.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -146.593812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.593812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.593812 (E_RNA) where: Base-Base interactions energy: -70.611 where: short stacking energy: -70.568 Base-Backbone interact. energy: -0.569 local terms energy: -75.413739 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -8.206 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: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -133.797109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.797109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.797109 (E_RNA) where: Base-Base interactions energy: -61.414 where: short stacking energy: -54.654 Base-Backbone interact. energy: -0.081 local terms energy: -72.302165 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -8.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -142.821707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.821707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.821707 (E_RNA) where: Base-Base interactions energy: -59.069 where: short stacking energy: -55.316 Base-Backbone interact. energy: -0.433 local terms energy: -83.320107 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -13.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -107.169123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.169123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.169123 (E_RNA) where: Base-Base interactions energy: -44.164 where: short stacking energy: -42.504 Base-Backbone interact. energy: -0.223 local terms energy: -62.782294 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -11.001 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: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -222.552947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.552947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.552947 (E_RNA) where: Base-Base interactions energy: -113.420 where: short stacking energy: -110.176 Base-Backbone interact. energy: -0.240 local terms energy: -108.892985 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -246.439263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.439263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.439263 (E_RNA) where: Base-Base interactions energy: -132.870 where: short stacking energy: -122.246 Base-Backbone interact. energy: 0.111 local terms energy: -113.679742 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -219.382932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.382932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.382932 (E_RNA) where: Base-Base interactions energy: -108.800 where: short stacking energy: -104.334 Base-Backbone interact. energy: 0.267 local terms energy: -110.850627 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -168.748455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.748455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.748455 (E_RNA) where: Base-Base interactions energy: -79.447 where: short stacking energy: -77.844 Base-Backbone interact. energy: -0.288 local terms energy: -89.012809 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -11.254 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: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -176.043331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.043331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.043331 (E_RNA) where: Base-Base interactions energy: -84.572 where: short stacking energy: -78.629 Base-Backbone interact. energy: -2.487 local terms energy: -88.985091 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -17.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -177.490682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.490682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.490682 (E_RNA) where: Base-Base interactions energy: -84.064 where: short stacking energy: -81.534 Base-Backbone interact. energy: -0.002 local terms energy: -93.424165 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -7.816 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: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -139.421604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.421604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.421604 (E_RNA) where: Base-Base interactions energy: -64.472 where: short stacking energy: -60.499 Base-Backbone interact. energy: -0.144 local terms energy: -74.805576 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -139.232522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.232522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.232522 (E_RNA) where: Base-Base interactions energy: -63.243 where: short stacking energy: -56.901 Base-Backbone interact. energy: -0.410 local terms energy: -75.579574 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -6.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -129.139476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.139476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.139476 (E_RNA) where: Base-Base interactions energy: -57.429 where: short stacking energy: -55.989 Base-Backbone interact. energy: -0.394 local terms energy: -71.316574 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -6.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -109.407376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.407376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.407376 (E_RNA) where: Base-Base interactions energy: -40.684 where: short stacking energy: -36.084 Base-Backbone interact. energy: -0.478 local terms energy: -68.245792 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: 4.097 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: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -242.553951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.553951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.553951 (E_RNA) where: Base-Base interactions energy: -124.865 where: short stacking energy: -124.865 Base-Backbone interact. energy: 0.023 local terms energy: -117.711354 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -32.460 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: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -211.421484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.421484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.421484 (E_RNA) where: Base-Base interactions energy: -104.184 where: short stacking energy: -102.761 Base-Backbone interact. energy: -0.133 local terms energy: -107.104351 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -195.578774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.578774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.578774 (E_RNA) where: Base-Base interactions energy: -93.389 where: short stacking energy: -86.782 Base-Backbone interact. energy: 0.436 local terms energy: -102.625985 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -16.778 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: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -187.354142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.354142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.354142 (E_RNA) where: Base-Base interactions energy: -83.831 where: short stacking energy: -83.831 Base-Backbone interact. energy: -0.494 local terms energy: -103.028362 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -14.464 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: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -179.269131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.269131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.269131 (E_RNA) where: Base-Base interactions energy: -84.127 where: short stacking energy: -83.548 Base-Backbone interact. energy: -0.139 local terms energy: -95.003084 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -17.227 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: 17 Temperature: 1.150000 Total energy: -146.114643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.114643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.114643 (E_RNA) where: Base-Base interactions energy: -68.295 where: short stacking energy: -66.523 Base-Backbone interact. energy: -0.515 local terms energy: -77.304592 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -12.364 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: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -149.547320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.547320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.547320 (E_RNA) where: Base-Base interactions energy: -64.578 where: short stacking energy: -64.578 Base-Backbone interact. energy: -0.370 local terms energy: -84.598905 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -9.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -163.549325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.549325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.549325 (E_RNA) where: Base-Base interactions energy: -72.077 where: short stacking energy: -71.511 Base-Backbone interact. energy: -1.411 local terms energy: -90.061182 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -15.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -125.429168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.429168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.429168 (E_RNA) where: Base-Base interactions energy: -59.376 where: short stacking energy: -59.376 Base-Backbone interact. energy: 0.187 local terms energy: -66.240220 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -3.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -116.685075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.685075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.685075 (E_RNA) where: Base-Base interactions energy: -48.333 where: short stacking energy: -44.393 Base-Backbone interact. energy: -1.265 local terms energy: -67.087686 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -1.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -234.745075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.745075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.745075 (E_RNA) where: Base-Base interactions energy: -122.651 where: short stacking energy: -113.996 Base-Backbone interact. energy: -0.309 local terms energy: -111.784284 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -216.853511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.853511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.853511 (E_RNA) where: Base-Base interactions energy: -116.834 where: short stacking energy: -99.419 Base-Backbone interact. energy: -0.415 local terms energy: -99.603910 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -25.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -173.991994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.991994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.991994 (E_RNA) where: Base-Base interactions energy: -84.639 where: short stacking energy: -84.639 Base-Backbone interact. energy: -0.421 local terms energy: -88.931366 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -179.350861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.350861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.350861 (E_RNA) where: Base-Base interactions energy: -81.299 where: short stacking energy: -79.248 Base-Backbone interact. energy: -0.122 local terms energy: -97.929423 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -13.059 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: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -178.260750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.260750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.260750 (E_RNA) where: Base-Base interactions energy: -78.989 where: short stacking energy: -78.915 Base-Backbone interact. energy: -0.179 local terms energy: -99.092232 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -172.098625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.098625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.098625 (E_RNA) where: Base-Base interactions energy: -95.102 where: short stacking energy: -91.809 Base-Backbone interact. energy: -0.091 local terms energy: -76.905480 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -16.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -151.453550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.453550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.453550 (E_RNA) where: Base-Base interactions energy: -68.817 where: short stacking energy: -59.001 Base-Backbone interact. energy: -0.446 local terms energy: -82.190585 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -7.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -136.447231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.447231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.447231 (E_RNA) where: Base-Base interactions energy: -55.829 where: short stacking energy: -55.829 Base-Backbone interact. energy: -0.308 local terms energy: -80.309574 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -13.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -119.528114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.528114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.528114 (E_RNA) where: Base-Base interactions energy: -40.666 where: short stacking energy: -40.666 Base-Backbone interact. energy: -1.103 local terms energy: -77.759216 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -10.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -110.029773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.029773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.029773 (E_RNA) where: Base-Base interactions energy: -46.463 where: short stacking energy: -44.634 Base-Backbone interact. energy: -0.345 local terms energy: -63.221288 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: 1.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -222.080837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.080837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.080837 (E_RNA) where: Base-Base interactions energy: -117.809 where: short stacking energy: -100.062 Base-Backbone interact. energy: -0.021 local terms energy: -104.250521 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -218.930914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.930914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.930914 (E_RNA) where: Base-Base interactions energy: -110.333 where: short stacking energy: -108.375 Base-Backbone interact. energy: -0.729 local terms energy: -107.868572 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -223.366685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.366685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.366685 (E_RNA) where: Base-Base interactions energy: -122.366 where: short stacking energy: -110.962 Base-Backbone interact. energy: -0.131 local terms energy: -100.869220 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -178.673907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.673907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.673907 (E_RNA) where: Base-Base interactions energy: -88.401 where: short stacking energy: -85.604 Base-Backbone interact. energy: -0.337 local terms energy: -89.935745 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -17.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -156.351371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.351371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.351371 (E_RNA) where: Base-Base interactions energy: -74.272 where: short stacking energy: -74.272 Base-Backbone interact. energy: -0.057 local terms energy: -82.022205 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -9.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -164.705064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.705064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.705064 (E_RNA) where: Base-Base interactions energy: -81.842 where: short stacking energy: -78.290 Base-Backbone interact. energy: 0.534 local terms energy: -83.397368 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -11.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -144.579451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.579451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.579451 (E_RNA) where: Base-Base interactions energy: -68.331 where: short stacking energy: -68.045 Base-Backbone interact. energy: -0.314 local terms energy: -75.934227 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -11.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -141.431828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.431828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.431828 (E_RNA) where: Base-Base interactions energy: -65.111 where: short stacking energy: -61.588 Base-Backbone interact. energy: -0.155 local terms energy: -76.166270 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -11.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -137.723748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.723748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.723748 (E_RNA) where: Base-Base interactions energy: -73.938 where: short stacking energy: -73.088 Base-Backbone interact. energy: -0.804 local terms energy: -62.981570 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -9.210 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: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -127.367153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.367153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.367153 (E_RNA) where: Base-Base interactions energy: -53.109 where: short stacking energy: -50.191 Base-Backbone interact. energy: -1.134 local terms energy: -73.123651 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -230.107585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.107585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.107585 (E_RNA) where: Base-Base interactions energy: -120.910 where: short stacking energy: -120.668 Base-Backbone interact. energy: -0.029 local terms energy: -109.168876 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -223.215796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.215796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.215796 (E_RNA) where: Base-Base interactions energy: -113.733 where: short stacking energy: -107.847 Base-Backbone interact. energy: -1.739 local terms energy: -107.743946 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -203.350394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.350394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.350394 (E_RNA) where: Base-Base interactions energy: -103.654 where: short stacking energy: -98.216 Base-Backbone interact. energy: -1.179 local terms energy: -98.517281 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -224.832609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.832609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.832609 (E_RNA) where: Base-Base interactions energy: -108.925 where: short stacking energy: -96.015 Base-Backbone interact. energy: -1.216 local terms energy: -114.691366 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -183.214942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.214942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.214942 (E_RNA) where: Base-Base interactions energy: -86.291 where: short stacking energy: -78.709 Base-Backbone interact. energy: -0.878 local terms energy: -96.046024 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -142.900681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.900681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.900681 (E_RNA) where: Base-Base interactions energy: -61.750 where: short stacking energy: -61.750 Base-Backbone interact. energy: -1.181 local terms energy: -79.969672 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -137.803239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.803239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.803239 (E_RNA) where: Base-Base interactions energy: -62.481 where: short stacking energy: -62.481 Base-Backbone interact. energy: -0.531 local terms energy: -74.791427 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -150.594438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.594438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.594438 (E_RNA) where: Base-Base interactions energy: -65.741 where: short stacking energy: -62.174 Base-Backbone interact. energy: -0.245 local terms energy: -84.608537 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -9.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -130.895791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.895791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.895791 (E_RNA) where: Base-Base interactions energy: -56.544 where: short stacking energy: -49.149 Base-Backbone interact. energy: -0.377 local terms energy: -73.974804 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -9.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -121.062729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.062729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.062729 (E_RNA) where: Base-Base interactions energy: -62.884 where: short stacking energy: -58.086 Base-Backbone interact. energy: 0.807 local terms energy: -58.985084 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -10.615 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -8.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -232.000619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.000619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.000619 (E_RNA) where: Base-Base interactions energy: -118.445 where: short stacking energy: -118.445 Base-Backbone interact. energy: -0.001 local terms energy: -113.554463 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -221.294753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.294753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.294753 (E_RNA) where: Base-Base interactions energy: -110.123 where: short stacking energy: -108.746 Base-Backbone interact. energy: -1.342 local terms energy: -109.830109 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -25.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -212.299722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.299722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.299722 (E_RNA) where: Base-Base interactions energy: -107.182 where: short stacking energy: -101.630 Base-Backbone interact. energy: -0.546 local terms energy: -104.571494 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -189.528247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.528247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.528247 (E_RNA) where: Base-Base interactions energy: -89.958 where: short stacking energy: -88.532 Base-Backbone interact. energy: -0.292 local terms energy: -99.278893 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -17.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -167.219811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.219811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.219811 (E_RNA) where: Base-Base interactions energy: -80.968 where: short stacking energy: -81.219 Base-Backbone interact. energy: 1.379 local terms energy: -87.630866 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -14.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -166.260249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.260249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.260249 (E_RNA) where: Base-Base interactions energy: -80.104 where: short stacking energy: -71.712 Base-Backbone interact. energy: -0.127 local terms energy: -86.029285 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -136.383730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.383730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.383730 (E_RNA) where: Base-Base interactions energy: -48.555 where: short stacking energy: -48.555 Base-Backbone interact. energy: -0.347 local terms energy: -87.481276 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -146.208439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.208439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.208439 (E_RNA) where: Base-Base interactions energy: -65.725 where: short stacking energy: -63.098 Base-Backbone interact. energy: -0.156 local terms energy: -80.327400 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -5.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -133.349428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.349428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.349428 (E_RNA) where: Base-Base interactions energy: -63.666 where: short stacking energy: -63.666 Base-Backbone interact. energy: -0.311 local terms energy: -69.372903 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -8.759 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: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -126.924513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.924513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.924513 (E_RNA) where: Base-Base interactions energy: -59.497 where: short stacking energy: -55.561 Base-Backbone interact. energy: -0.166 local terms energy: -67.260966 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -9.584 flat angles P-C4'-P energy: -12.738 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: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -235.714078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.714078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.714078 (E_RNA) where: Base-Base interactions energy: -118.538 where: short stacking energy: -118.494 Base-Backbone interact. energy: -0.000 local terms energy: -117.175929 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -31.305 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: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -224.425874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.425874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.425874 (E_RNA) where: Base-Base interactions energy: -115.978 where: short stacking energy: -115.074 Base-Backbone interact. energy: -0.170 local terms energy: -108.277960 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -181.942057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.942057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.942057 (E_RNA) where: Base-Base interactions energy: -87.520 where: short stacking energy: -81.051 Base-Backbone interact. energy: -0.131 local terms energy: -94.290706 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -17.631 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: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -183.371152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.371152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.371152 (E_RNA) where: Base-Base interactions energy: -90.806 where: short stacking energy: -90.806 Base-Backbone interact. energy: -0.052 local terms energy: -92.513275 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -11.809 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: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -163.028369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.028369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.028369 (E_RNA) where: Base-Base interactions energy: -70.792 where: short stacking energy: -70.792 Base-Backbone interact. energy: -0.110 local terms energy: -92.126726 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -153.282520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.282520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.282520 (E_RNA) where: Base-Base interactions energy: -62.451 where: short stacking energy: -61.824 Base-Backbone interact. energy: -1.055 local terms energy: -89.777040 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -9.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -141.427929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.427929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.427929 (E_RNA) where: Base-Base interactions energy: -67.320 where: short stacking energy: -62.120 Base-Backbone interact. energy: 1.060 local terms energy: -75.168236 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -8.034 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: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -147.551473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.551473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.551473 (E_RNA) where: Base-Base interactions energy: -67.655 where: short stacking energy: -67.655 Base-Backbone interact. energy: -0.060 local terms energy: -79.836655 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -12.454 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: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -119.679823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.679823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.679823 (E_RNA) where: Base-Base interactions energy: -48.554 where: short stacking energy: -47.562 Base-Backbone interact. energy: 0.426 local terms energy: -71.551990 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -1.327 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: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -126.511832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.511832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.511832 (E_RNA) where: Base-Base interactions energy: -49.265 where: short stacking energy: -42.453 Base-Backbone interact. energy: 0.705 local terms energy: -77.952277 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -3.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -222.454458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.454458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.454458 (E_RNA) where: Base-Base interactions energy: -111.619 where: short stacking energy: -111.273 Base-Backbone interact. energy: -0.018 local terms energy: -110.817703 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -232.423971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.423971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.423971 (E_RNA) where: Base-Base interactions energy: -123.592 where: short stacking energy: -113.927 Base-Backbone interact. energy: -0.426 local terms energy: -108.406214 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -191.643487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.643487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.643487 (E_RNA) where: Base-Base interactions energy: -94.432 where: short stacking energy: -94.432 Base-Backbone interact. energy: -0.006 local terms energy: -97.205553 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -16.308 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: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -184.570692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.570692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.570692 (E_RNA) where: Base-Base interactions energy: -82.397 where: short stacking energy: -82.397 Base-Backbone interact. energy: 1.106 local terms energy: -103.279414 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -15.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -155.397774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.397774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.397774 (E_RNA) where: Base-Base interactions energy: -65.972 where: short stacking energy: -61.415 Base-Backbone interact. energy: -0.205 local terms energy: -89.221457 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -10.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -147.818188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.818188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.818188 (E_RNA) where: Base-Base interactions energy: -68.769 where: short stacking energy: -67.531 Base-Backbone interact. energy: -0.493 local terms energy: -78.556243 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -10.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -144.482336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.482336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.482336 (E_RNA) where: Base-Base interactions energy: -71.502 where: short stacking energy: -69.767 Base-Backbone interact. energy: 0.022 local terms energy: -73.002813 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -9.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -152.458503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.458503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.458503 (E_RNA) where: Base-Base interactions energy: -76.612 where: short stacking energy: -74.162 Base-Backbone interact. energy: -0.539 local terms energy: -75.306972 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -15.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -132.436009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.436009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.436009 (E_RNA) where: Base-Base interactions energy: -59.121 where: short stacking energy: -58.289 Base-Backbone interact. energy: -0.256 local terms energy: -73.058785 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -5.111 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: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -116.517933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.517933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.517933 (E_RNA) where: Base-Base interactions energy: -44.713 where: short stacking energy: -44.713 Base-Backbone interact. energy: -0.487 local terms energy: -71.318176 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -0.418 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: 24 Temperature: 0.900000 Total energy: -228.798096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.798096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.798096 (E_RNA) where: Base-Base interactions energy: -117.351 where: short stacking energy: -117.351 Base-Backbone interact. energy: -0.001 local terms energy: -111.446026 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -202.833371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.833371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.833371 (E_RNA) where: Base-Base interactions energy: -98.144 where: short stacking energy: -98.144 Base-Backbone interact. energy: -0.044 local terms energy: -104.645004 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -192.569460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.569460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.569460 (E_RNA) where: Base-Base interactions energy: -97.951 where: short stacking energy: -97.562 Base-Backbone interact. energy: 0.870 local terms energy: -95.488608 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -15.140 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: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -175.851395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.851395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.851395 (E_RNA) where: Base-Base interactions energy: -88.909 where: short stacking energy: -88.909 Base-Backbone interact. energy: 1.555 local terms energy: -88.497317 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -19.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -171.265041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.265041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.265041 (E_RNA) where: Base-Base interactions energy: -76.982 where: short stacking energy: -76.982 Base-Backbone interact. energy: -0.061 local terms energy: -94.222314 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -22.339 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: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -159.414735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.414735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.414735 (E_RNA) where: Base-Base interactions energy: -70.388 where: short stacking energy: -69.755 Base-Backbone interact. energy: -0.171 local terms energy: -88.855326 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -16.473 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: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -149.462281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.462281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.462281 (E_RNA) where: Base-Base interactions energy: -66.799 where: short stacking energy: -66.756 Base-Backbone interact. energy: -0.049 local terms energy: -82.614527 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -9.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -127.934594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.934594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.934594 (E_RNA) where: Base-Base interactions energy: -53.439 where: short stacking energy: -51.001 Base-Backbone interact. energy: -1.360 local terms energy: -73.135544 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -8.959 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: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -128.060252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.060252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.060252 (E_RNA) where: Base-Base interactions energy: -48.414 where: short stacking energy: -46.175 Base-Backbone interact. energy: 0.406 local terms energy: -80.052122 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -126.076706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.076706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.076706 (E_RNA) where: Base-Base interactions energy: -47.908 where: short stacking energy: -47.482 Base-Backbone interact. energy: -0.140 local terms energy: -78.028335 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -1.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -243.550782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.550782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.550782 (E_RNA) where: Base-Base interactions energy: -120.381 where: short stacking energy: -119.189 Base-Backbone interact. energy: -0.004 local terms energy: -123.164998 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -207.123689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.123689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.123689 (E_RNA) where: Base-Base interactions energy: -104.393 where: short stacking energy: -104.393 Base-Backbone interact. energy: -0.071 local terms energy: -102.659751 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -209.690510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.690510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.690510 (E_RNA) where: Base-Base interactions energy: -102.771 where: short stacking energy: -101.137 Base-Backbone interact. energy: -0.256 local terms energy: -106.663306 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -27.079 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: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -180.391839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.391839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.391839 (E_RNA) where: Base-Base interactions energy: -83.274 where: short stacking energy: -78.668 Base-Backbone interact. energy: -1.870 local terms energy: -95.247718 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -15.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -180.542430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.542430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.542430 (E_RNA) where: Base-Base interactions energy: -74.338 where: short stacking energy: -73.237 Base-Backbone interact. energy: -0.125 local terms energy: -106.080248 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -18.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -167.980830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.980830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.980830 (E_RNA) where: Base-Base interactions energy: -72.992 where: short stacking energy: -72.000 Base-Backbone interact. energy: -1.018 local terms energy: -93.970903 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -14.790 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: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -142.449032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.449032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.449032 (E_RNA) where: Base-Base interactions energy: -60.100 where: short stacking energy: -60.100 Base-Backbone interact. energy: 0.919 local terms energy: -83.267729 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -14.540 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: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -130.520892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.520892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.520892 (E_RNA) where: Base-Base interactions energy: -51.504 where: short stacking energy: -51.009 Base-Backbone interact. energy: -0.102 local terms energy: -78.915198 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -13.312 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: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -129.838325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.838325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.838325 (E_RNA) where: Base-Base interactions energy: -46.337 where: short stacking energy: -43.641 Base-Backbone interact. energy: -3.147 local terms energy: -80.354108 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -10.356 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: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -132.903356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.903356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.903356 (E_RNA) where: Base-Base interactions energy: -52.447 where: short stacking energy: -51.984 Base-Backbone interact. energy: -0.180 local terms energy: -80.276663 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -10.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -233.269272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.269272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.269272 (E_RNA) where: Base-Base interactions energy: -114.723 where: short stacking energy: -110.305 Base-Backbone interact. energy: -0.119 local terms energy: -118.427371 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -220.091635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.091635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.091635 (E_RNA) where: Base-Base interactions energy: -112.855 where: short stacking energy: -112.855 Base-Backbone interact. energy: -0.006 local terms energy: -107.229798 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -195.745133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.745133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.745133 (E_RNA) where: Base-Base interactions energy: -100.715 where: short stacking energy: -100.715 Base-Backbone interact. energy: -0.004 local terms energy: -95.026488 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -6.761 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: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -208.014417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.014417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.014417 (E_RNA) where: Base-Base interactions energy: -101.910 where: short stacking energy: -101.910 Base-Backbone interact. energy: -0.064 local terms energy: -106.040937 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -15.267 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: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -183.564315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.564315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.564315 (E_RNA) where: Base-Base interactions energy: -88.946 where: short stacking energy: -88.946 Base-Backbone interact. energy: -0.537 local terms energy: -94.081403 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -165.088179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.088179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.088179 (E_RNA) where: Base-Base interactions energy: -79.964 where: short stacking energy: -72.717 Base-Backbone interact. energy: -1.321 local terms energy: -83.803731 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -10.972 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: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -139.091125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.091125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.091125 (E_RNA) where: Base-Base interactions energy: -52.319 where: short stacking energy: -51.036 Base-Backbone interact. energy: -0.436 local terms energy: -86.336115 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -12.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -143.802785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.802785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.802785 (E_RNA) where: Base-Base interactions energy: -67.035 where: short stacking energy: -67.035 Base-Backbone interact. energy: -0.555 local terms energy: -76.212584 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -9.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -154.990627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.990627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.990627 (E_RNA) where: Base-Base interactions energy: -75.210 where: short stacking energy: -73.771 Base-Backbone interact. energy: 0.223 local terms energy: -80.003746 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -12.494 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: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -129.213280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.213280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.213280 (E_RNA) where: Base-Base interactions energy: -49.769 where: short stacking energy: -48.384 Base-Backbone interact. energy: -0.057 local terms energy: -79.387711 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -7.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -243.414732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.414732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.414732 (E_RNA) where: Base-Base interactions energy: -127.067 where: short stacking energy: -123.979 Base-Backbone interact. energy: -1.139 local terms energy: -115.208996 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -220.900150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.900150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.900150 (E_RNA) where: Base-Base interactions energy: -112.958 where: short stacking energy: -112.193 Base-Backbone interact. energy: -0.640 local terms energy: -107.302540 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -194.256815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.256815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.256815 (E_RNA) where: Base-Base interactions energy: -97.439 where: short stacking energy: -90.536 Base-Backbone interact. energy: 0.258 local terms energy: -97.075420 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -199.384984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.384984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.384984 (E_RNA) where: Base-Base interactions energy: -100.258 where: short stacking energy: -100.258 Base-Backbone interact. energy: -0.072 local terms energy: -99.054798 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -163.165279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.165279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.165279 (E_RNA) where: Base-Base interactions energy: -83.378 where: short stacking energy: -76.740 Base-Backbone interact. energy: -0.301 local terms energy: -79.486171 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -10.500 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: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -152.035246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.035246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.035246 (E_RNA) where: Base-Base interactions energy: -76.402 where: short stacking energy: -68.250 Base-Backbone interact. energy: 1.237 local terms energy: -76.870342 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -161.740355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.740355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.740355 (E_RNA) where: Base-Base interactions energy: -71.187 where: short stacking energy: -71.430 Base-Backbone interact. energy: -0.282 local terms energy: -90.271140 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -15.322 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: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -144.304965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.304965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.304965 (E_RNA) where: Base-Base interactions energy: -62.898 where: short stacking energy: -58.919 Base-Backbone interact. energy: -0.985 local terms energy: -80.421629 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -8.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -146.311485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.311485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.311485 (E_RNA) where: Base-Base interactions energy: -66.346 where: short stacking energy: -66.346 Base-Backbone interact. energy: -0.134 local terms energy: -79.831427 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -11.307 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: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -127.988565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.988565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.988565 (E_RNA) where: Base-Base interactions energy: -54.414 where: short stacking energy: -52.531 Base-Backbone interact. energy: 0.503 local terms energy: -74.077625 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -9.524 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: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -257.881043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.881043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.881043 (E_RNA) where: Base-Base interactions energy: -145.744 where: short stacking energy: -123.267 Base-Backbone interact. energy: -0.509 local terms energy: -111.628423 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -216.143666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.143666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.143666 (E_RNA) where: Base-Base interactions energy: -108.062 where: short stacking energy: -101.592 Base-Backbone interact. energy: 0.902 local terms energy: -108.984214 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -195.241830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.241830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.241830 (E_RNA) where: Base-Base interactions energy: -100.086 where: short stacking energy: -99.075 Base-Backbone interact. energy: -0.096 local terms energy: -95.059311 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -173.514075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.514075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.514075 (E_RNA) where: Base-Base interactions energy: -82.314 where: short stacking energy: -78.662 Base-Backbone interact. energy: -0.785 local terms energy: -90.414905 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -10.915 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: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -182.311938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.311938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.311938 (E_RNA) where: Base-Base interactions energy: -102.569 where: short stacking energy: -93.747 Base-Backbone interact. energy: -0.014 local terms energy: -79.728520 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -14.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -157.431682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.431682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.431682 (E_RNA) where: Base-Base interactions energy: -72.507 where: short stacking energy: -72.507 Base-Backbone interact. energy: -0.149 local terms energy: -84.774937 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -10.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -164.260084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.260084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.260084 (E_RNA) where: Base-Base interactions energy: -75.151 where: short stacking energy: -73.082 Base-Backbone interact. energy: 0.251 local terms energy: -89.360353 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -13.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -147.050394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.050394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.050394 (E_RNA) where: Base-Base interactions energy: -71.773 where: short stacking energy: -69.731 Base-Backbone interact. energy: -0.319 local terms energy: -74.957796 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: -8.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -122.427394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.427394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.427394 (E_RNA) where: Base-Base interactions energy: -54.604 where: short stacking energy: -53.913 Base-Backbone interact. energy: -0.031 local terms energy: -67.792651 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -9.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -123.278754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.278754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.278754 (E_RNA) where: Base-Base interactions energy: -51.824 where: short stacking energy: -46.440 Base-Backbone interact. energy: -0.206 local terms energy: -71.249008 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -4.670 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: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -255.803660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.803660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.803660 (E_RNA) where: Base-Base interactions energy: -137.689 where: short stacking energy: -125.220 Base-Backbone interact. energy: -0.157 local terms energy: -117.957727 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -202.056092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.056092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.056092 (E_RNA) where: Base-Base interactions energy: -93.795 where: short stacking energy: -93.602 Base-Backbone interact. energy: -0.057 local terms energy: -108.203829 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -20.418 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: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -206.012991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.012991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.012991 (E_RNA) where: Base-Base interactions energy: -99.982 where: short stacking energy: -97.489 Base-Backbone interact. energy: -0.239 local terms energy: -105.791958 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -21.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -181.554992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.554992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.554992 (E_RNA) where: Base-Base interactions energy: -85.014 where: short stacking energy: -84.350 Base-Backbone interact. energy: 1.130 local terms energy: -97.671397 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -20.069 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: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -178.062041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.062041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.062041 (E_RNA) where: Base-Base interactions energy: -98.254 where: short stacking energy: -86.971 Base-Backbone interact. energy: -0.720 local terms energy: -79.088518 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -167.502872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.502872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.502872 (E_RNA) where: Base-Base interactions energy: -82.047 where: short stacking energy: -80.703 Base-Backbone interact. energy: -0.609 local terms energy: -84.846383 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -14.459 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: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -139.002978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.002978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.002978 (E_RNA) where: Base-Base interactions energy: -65.029 where: short stacking energy: -65.029 Base-Backbone interact. energy: -0.071 local terms energy: -73.902964 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -7.595 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: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -151.829761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.829761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.829761 (E_RNA) where: Base-Base interactions energy: -71.352 where: short stacking energy: -68.354 Base-Backbone interact. energy: -0.176 local terms energy: -80.301915 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -12.959 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: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -134.544936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.544936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.544936 (E_RNA) where: Base-Base interactions energy: -59.183 where: short stacking energy: -56.023 Base-Backbone interact. energy: 0.043 local terms energy: -75.405010 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -114.973847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.973847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.973847 (E_RNA) where: Base-Base interactions energy: -48.313 where: short stacking energy: -46.286 Base-Backbone interact. energy: 1.509 local terms energy: -68.169475 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -11.723 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: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -240.014995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.014995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.014995 (E_RNA) where: Base-Base interactions energy: -127.533 where: short stacking energy: -119.144 Base-Backbone interact. energy: 0.152 local terms energy: -112.633780 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -197.845914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.845914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.845914 (E_RNA) where: Base-Base interactions energy: -102.769 where: short stacking energy: -102.769 Base-Backbone interact. energy: -0.041 local terms energy: -95.036039 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -207.138356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.138356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.138356 (E_RNA) where: Base-Base interactions energy: -111.296 where: short stacking energy: -110.275 Base-Backbone interact. energy: -0.017 local terms energy: -95.824618 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -176.841546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.841546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.841546 (E_RNA) where: Base-Base interactions energy: -81.281 where: short stacking energy: -77.880 Base-Backbone interact. energy: -0.330 local terms energy: -95.229792 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -162.726201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.726201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.726201 (E_RNA) where: Base-Base interactions energy: -75.077 where: short stacking energy: -74.428 Base-Backbone interact. energy: -0.333 local terms energy: -87.316225 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -148.416177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.416177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.416177 (E_RNA) where: Base-Base interactions energy: -68.253 where: short stacking energy: -68.253 Base-Backbone interact. energy: -0.285 local terms energy: -79.877796 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -10.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -166.811382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.811382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.811382 (E_RNA) where: Base-Base interactions energy: -87.967 where: short stacking energy: -81.270 Base-Backbone interact. energy: -0.525 local terms energy: -78.319448 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -9.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -141.421092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.421092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.421092 (E_RNA) where: Base-Base interactions energy: -65.992 where: short stacking energy: -65.543 Base-Backbone interact. energy: -0.377 local terms energy: -75.051628 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -132.996192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.996192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.996192 (E_RNA) where: Base-Base interactions energy: -50.318 where: short stacking energy: -50.051 Base-Backbone interact. energy: 0.215 local terms energy: -82.893946 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -7.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -121.949039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.949039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.949039 (E_RNA) where: Base-Base interactions energy: -52.887 where: short stacking energy: -50.828 Base-Backbone interact. energy: -0.843 local terms energy: -68.219431 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -3.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -251.785507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.785507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.785507 (E_RNA) where: Base-Base interactions energy: -128.337 where: short stacking energy: -118.635 Base-Backbone interact. energy: -0.037 local terms energy: -123.412421 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -34.660 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: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -204.109270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.109270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.109270 (E_RNA) where: Base-Base interactions energy: -99.947 where: short stacking energy: -94.786 Base-Backbone interact. energy: -0.300 local terms energy: -103.862552 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -15.551 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: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -199.772317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.772317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.772317 (E_RNA) where: Base-Base interactions energy: -96.838 where: short stacking energy: -96.838 Base-Backbone interact. energy: -0.206 local terms energy: -102.728739 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -11.928 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: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -183.340775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.340775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.340775 (E_RNA) where: Base-Base interactions energy: -88.240 where: short stacking energy: -87.892 Base-Backbone interact. energy: -0.376 local terms energy: -94.724536 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -14.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -174.288484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.288484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.288484 (E_RNA) where: Base-Base interactions energy: -80.502 where: short stacking energy: -79.948 Base-Backbone interact. energy: -0.144 local terms energy: -93.642492 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -140.478102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.478102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.478102 (E_RNA) where: Base-Base interactions energy: -62.247 where: short stacking energy: -58.135 Base-Backbone interact. energy: 2.975 local terms energy: -81.206716 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -9.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -138.654114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.654114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.654114 (E_RNA) where: Base-Base interactions energy: -63.230 where: short stacking energy: -61.643 Base-Backbone interact. energy: -0.245 local terms energy: -75.179785 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -7.152 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: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -150.391171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.391171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.391171 (E_RNA) where: Base-Base interactions energy: -70.581 where: short stacking energy: -69.470 Base-Backbone interact. energy: -0.051 local terms energy: -79.759951 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -7.830 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: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -129.512831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.512831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.512831 (E_RNA) where: Base-Base interactions energy: -53.121 where: short stacking energy: -52.123 Base-Backbone interact. energy: 0.302 local terms energy: -76.694181 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -11.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -128.039791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.039791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.039791 (E_RNA) where: Base-Base interactions energy: -58.436 where: short stacking energy: -54.018 Base-Backbone interact. energy: -0.072 local terms energy: -69.531661 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -8.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -243.582061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.582061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.582061 (E_RNA) where: Base-Base interactions energy: -132.688 where: short stacking energy: -114.901 Base-Backbone interact. energy: -1.673 local terms energy: -109.221127 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -30.190 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: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -203.917876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.917876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.917876 (E_RNA) where: Base-Base interactions energy: -94.042 where: short stacking energy: -94.042 Base-Backbone interact. energy: -0.177 local terms energy: -109.698916 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -199.490965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.490965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.490965 (E_RNA) where: Base-Base interactions energy: -103.225 where: short stacking energy: -103.225 Base-Backbone interact. energy: -0.000 local terms energy: -96.266124 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -174.840767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.840767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.840767 (E_RNA) where: Base-Base interactions energy: -83.411 where: short stacking energy: -81.450 Base-Backbone interact. energy: -0.452 local terms energy: -90.978064 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -15.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -160.297093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.297093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.297093 (E_RNA) where: Base-Base interactions energy: -78.740 where: short stacking energy: -78.357 Base-Backbone interact. energy: -0.175 local terms energy: -81.382987 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -10.206 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: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -159.550510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.550510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.550510 (E_RNA) where: Base-Base interactions energy: -89.366 where: short stacking energy: -81.781 Base-Backbone interact. energy: -0.047 local terms energy: -70.137314 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -12.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -156.311874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.311874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.311874 (E_RNA) where: Base-Base interactions energy: -71.237 where: short stacking energy: -71.237 Base-Backbone interact. energy: -0.283 local terms energy: -84.791446 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -13.100 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: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -135.687962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.687962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.687962 (E_RNA) where: Base-Base interactions energy: -59.352 where: short stacking energy: -59.352 Base-Backbone interact. energy: 1.606 local terms energy: -77.941082 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -11.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -123.756505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.756505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.756505 (E_RNA) where: Base-Base interactions energy: -49.237 where: short stacking energy: -49.179 Base-Backbone interact. energy: 0.047 local terms energy: -74.567090 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -2.242 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: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -125.066799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.066799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.066799 (E_RNA) where: Base-Base interactions energy: -59.526 where: short stacking energy: -59.526 Base-Backbone interact. energy: -0.410 local terms energy: -65.130534 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -11.686 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -238.378119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.378119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.378119 (E_RNA) where: Base-Base interactions energy: -122.917 where: short stacking energy: -118.044 Base-Backbone interact. energy: -0.666 local terms energy: -114.794279 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -218.738268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.738268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.738268 (E_RNA) where: Base-Base interactions energy: -110.081 where: short stacking energy: -104.336 Base-Backbone interact. energy: -0.078 local terms energy: -108.579661 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -220.780666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.780666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.780666 (E_RNA) where: Base-Base interactions energy: -115.648 where: short stacking energy: -110.610 Base-Backbone interact. energy: -0.037 local terms energy: -105.095630 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -25.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -183.312502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.312502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.312502 (E_RNA) where: Base-Base interactions energy: -86.310 where: short stacking energy: -86.310 Base-Backbone interact. energy: -0.018 local terms energy: -96.984100 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -175.361986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.361986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.361986 (E_RNA) where: Base-Base interactions energy: -83.607 where: short stacking energy: -83.607 Base-Backbone interact. energy: -0.020 local terms energy: -91.734522 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -18.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -174.805014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.805014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.805014 (E_RNA) where: Base-Base interactions energy: -91.990 where: short stacking energy: -83.302 Base-Backbone interact. energy: -0.063 local terms energy: -82.751628 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -11.766 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: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -148.410381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.410381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.410381 (E_RNA) where: Base-Base interactions energy: -53.010 where: short stacking energy: -54.638 Base-Backbone interact. energy: -0.080 local terms energy: -95.320403 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -128.888594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.888594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.888594 (E_RNA) where: Base-Base interactions energy: -43.810 where: short stacking energy: -43.810 Base-Backbone interact. energy: 0.138 local terms energy: -85.215839 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -14.462 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: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -137.969476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.969476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.969476 (E_RNA) where: Base-Base interactions energy: -64.439 where: short stacking energy: -64.344 Base-Backbone interact. energy: 0.269 local terms energy: -73.799949 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -126.048016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.048016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.048016 (E_RNA) where: Base-Base interactions energy: -50.707 where: short stacking energy: -46.729 Base-Backbone interact. energy: -0.122 local terms energy: -75.219660 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -6.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -222.784973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.784973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.784973 (E_RNA) where: Base-Base interactions energy: -115.951 where: short stacking energy: -115.580 Base-Backbone interact. energy: -0.211 local terms energy: -106.623438 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -18.569 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -199.674987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.674987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.674987 (E_RNA) where: Base-Base interactions energy: -99.351 where: short stacking energy: -98.378 Base-Backbone interact. energy: 0.311 local terms energy: -100.635115 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -20.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -209.991654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.991654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.991654 (E_RNA) where: Base-Base interactions energy: -103.393 where: short stacking energy: -100.418 Base-Backbone interact. energy: -0.276 local terms energy: -106.323068 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -21.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -185.264099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.264099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.264099 (E_RNA) where: Base-Base interactions energy: -88.716 where: short stacking energy: -88.716 Base-Backbone interact. energy: -0.081 local terms energy: -96.466636 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -184.401605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.401605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.401605 (E_RNA) where: Base-Base interactions energy: -80.621 where: short stacking energy: -80.272 Base-Backbone interact. energy: -0.145 local terms energy: -103.635931 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -17.322 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: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -153.954611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.954611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.954611 (E_RNA) where: Base-Base interactions energy: -70.445 where: short stacking energy: -66.759 Base-Backbone interact. energy: -0.475 local terms energy: -83.035199 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -5.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -155.498638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.498638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.498638 (E_RNA) where: Base-Base interactions energy: -84.204 where: short stacking energy: -81.615 Base-Backbone interact. energy: -0.607 local terms energy: -70.687840 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -12.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -156.921165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.921165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.921165 (E_RNA) where: Base-Base interactions energy: -68.948 where: short stacking energy: -64.633 Base-Backbone interact. energy: -0.381 local terms energy: -87.592490 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -17.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -144.964604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.964604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.964604 (E_RNA) where: Base-Base interactions energy: -69.611 where: short stacking energy: -69.611 Base-Backbone interact. energy: -0.234 local terms energy: -75.119501 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -5.647 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: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -113.318454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.318454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.318454 (E_RNA) where: Base-Base interactions energy: -38.466 where: short stacking energy: -37.065 Base-Backbone interact. energy: -0.342 local terms energy: -74.510467 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -6.501 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: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -219.292896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.292896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.292896 (E_RNA) where: Base-Base interactions energy: -108.955 where: short stacking energy: -108.955 Base-Backbone interact. energy: -0.070 local terms energy: -110.267846 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -225.928300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.928300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.928300 (E_RNA) where: Base-Base interactions energy: -120.067 where: short stacking energy: -106.922 Base-Backbone interact. energy: -0.460 local terms energy: -105.400908 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -214.696056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.696056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.696056 (E_RNA) where: Base-Base interactions energy: -114.867 where: short stacking energy: -111.355 Base-Backbone interact. energy: -0.017 local terms energy: -99.812125 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -183.222929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.222929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.222929 (E_RNA) where: Base-Base interactions energy: -88.727 where: short stacking energy: -84.875 Base-Backbone interact. energy: -0.048 local terms energy: -94.447576 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -15.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -172.716336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.716336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.716336 (E_RNA) where: Base-Base interactions energy: -90.582 where: short stacking energy: -77.097 Base-Backbone interact. energy: -0.827 local terms energy: -81.307824 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -13.587 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: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -168.086158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.086158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.086158 (E_RNA) where: Base-Base interactions energy: -75.580 where: short stacking energy: -69.179 Base-Backbone interact. energy: -1.007 local terms energy: -91.499096 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -15.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -159.205285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.205285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.205285 (E_RNA) where: Base-Base interactions energy: -67.533 where: short stacking energy: -66.190 Base-Backbone interact. energy: -0.565 local terms energy: -91.106534 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -133.539638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.539638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.539638 (E_RNA) where: Base-Base interactions energy: -58.833 where: short stacking energy: -58.833 Base-Backbone interact. energy: -0.121 local terms energy: -74.585316 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -0.673 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: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -130.513762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.513762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.513762 (E_RNA) where: Base-Base interactions energy: -58.167 where: short stacking energy: -55.026 Base-Backbone interact. energy: -0.380 local terms energy: -71.967233 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -5.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -118.202302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.202302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.202302 (E_RNA) where: Base-Base interactions energy: -51.849 where: short stacking energy: -51.849 Base-Backbone interact. energy: -0.130 local terms energy: -66.223552 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -10.005 flat angles P-C4'-P energy: -14.662 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: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -219.829327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.829327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.829327 (E_RNA) where: Base-Base interactions energy: -107.456 where: short stacking energy: -102.505 Base-Backbone interact. energy: -0.144 local terms energy: -112.229200 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -250.878926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.878926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.878926 (E_RNA) where: Base-Base interactions energy: -131.891 where: short stacking energy: -108.898 Base-Backbone interact. energy: -1.045 local terms energy: -117.942869 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -206.910613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.910613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.910613 (E_RNA) where: Base-Base interactions energy: -106.416 where: short stacking energy: -106.416 Base-Backbone interact. energy: -0.208 local terms energy: -100.286073 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -171.351004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.351004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.351004 (E_RNA) where: Base-Base interactions energy: -88.215 where: short stacking energy: -88.215 Base-Backbone interact. energy: 2.187 local terms energy: -85.322253 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -171.560159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.560159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.560159 (E_RNA) where: Base-Base interactions energy: -83.069 where: short stacking energy: -79.806 Base-Backbone interact. energy: -0.615 local terms energy: -87.876970 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -151.339775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.339775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.339775 (E_RNA) where: Base-Base interactions energy: -69.796 where: short stacking energy: -68.923 Base-Backbone interact. energy: 1.828 local terms energy: -83.371687 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -142.186844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.186844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.186844 (E_RNA) where: Base-Base interactions energy: -67.595 where: short stacking energy: -63.368 Base-Backbone interact. energy: -0.034 local terms energy: -74.558627 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -14.928 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: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -143.250190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.250190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.250190 (E_RNA) where: Base-Base interactions energy: -64.358 where: short stacking energy: -63.527 Base-Backbone interact. energy: 0.302 local terms energy: -79.194456 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -11.584 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: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -130.588725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.588725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.588725 (E_RNA) where: Base-Base interactions energy: -56.168 where: short stacking energy: -55.912 Base-Backbone interact. energy: -1.196 local terms energy: -73.224676 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -107.483489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.483489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.483489 (E_RNA) where: Base-Base interactions energy: -45.554 where: short stacking energy: -44.428 Base-Backbone interact. energy: -0.022 local terms energy: -61.907412 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -11.745 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: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -235.419324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.419324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.419324 (E_RNA) where: Base-Base interactions energy: -121.928 where: short stacking energy: -121.928 Base-Backbone interact. energy: -0.004 local terms energy: -113.487483 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -32.146 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: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -211.181326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.181326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.181326 (E_RNA) where: Base-Base interactions energy: -105.650 where: short stacking energy: -105.363 Base-Backbone interact. energy: -0.014 local terms energy: -105.516794 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -15.917 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: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -222.740962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.740962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.740962 (E_RNA) where: Base-Base interactions energy: -120.394 where: short stacking energy: -96.314 Base-Backbone interact. energy: -0.484 local terms energy: -101.862406 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -16.908 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: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -177.519726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.519726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.519726 (E_RNA) where: Base-Base interactions energy: -81.483 where: short stacking energy: -79.650 Base-Backbone interact. energy: -1.012 local terms energy: -95.025199 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -9.788 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: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -162.203958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.203958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.203958 (E_RNA) where: Base-Base interactions energy: -71.360 where: short stacking energy: -70.826 Base-Backbone interact. energy: -0.226 local terms energy: -90.617137 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -11.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -180.792841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.792841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.792841 (E_RNA) where: Base-Base interactions energy: -87.088 where: short stacking energy: -87.088 Base-Backbone interact. energy: -0.105 local terms energy: -93.599967 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -147.590964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.590964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.590964 (E_RNA) where: Base-Base interactions energy: -64.500 where: short stacking energy: -62.218 Base-Backbone interact. energy: -0.442 local terms energy: -82.648672 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -134.751944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.751944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.751944 (E_RNA) where: Base-Base interactions energy: -55.651 where: short stacking energy: -54.717 Base-Backbone interact. energy: 0.063 local terms energy: -79.163740 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -10.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -142.924269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.924269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.924269 (E_RNA) where: Base-Base interactions energy: -64.427 where: short stacking energy: -63.749 Base-Backbone interact. energy: -0.283 local terms energy: -78.214375 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -12.474 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: 37 Temperature: 1.350000 Total energy: -115.889155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.889155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.889155 (E_RNA) where: Base-Base interactions energy: -53.787 where: short stacking energy: -53.712 Base-Backbone interact. energy: -0.459 local terms energy: -61.642525 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -3.040 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: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -229.110087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.110087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.110087 (E_RNA) where: Base-Base interactions energy: -113.077 where: short stacking energy: -113.077 Base-Backbone interact. energy: -0.082 local terms energy: -115.951028 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -203.765992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.765992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.765992 (E_RNA) where: Base-Base interactions energy: -105.296 where: short stacking energy: -92.208 Base-Backbone interact. energy: -0.396 local terms energy: -98.074041 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -19.038 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: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -253.171006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.171006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.171006 (E_RNA) where: Base-Base interactions energy: -142.970 where: short stacking energy: -114.696 Base-Backbone interact. energy: -0.391 local terms energy: -109.810529 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -34.035 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: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -180.345475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.345475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.345475 (E_RNA) where: Base-Base interactions energy: -86.335 where: short stacking energy: -84.544 Base-Backbone interact. energy: 1.175 local terms energy: -95.185427 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -17.537 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: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -162.113520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.113520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.113520 (E_RNA) where: Base-Base interactions energy: -74.133 where: short stacking energy: -74.133 Base-Backbone interact. energy: -0.059 local terms energy: -87.921369 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -11.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -164.782328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.782328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.782328 (E_RNA) where: Base-Base interactions energy: -80.310 where: short stacking energy: -76.018 Base-Backbone interact. energy: -0.706 local terms energy: -83.765867 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -14.394 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: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -160.713868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.713868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.713868 (E_RNA) where: Base-Base interactions energy: -71.920 where: short stacking energy: -69.349 Base-Backbone interact. energy: -0.035 local terms energy: -88.758586 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -15.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -122.036385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.036385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.036385 (E_RNA) where: Base-Base interactions energy: -48.796 where: short stacking energy: -48.796 Base-Backbone interact. energy: 1.256 local terms energy: -74.496863 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -125.581010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.581010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.581010 (E_RNA) where: Base-Base interactions energy: -54.477 where: short stacking energy: -54.376 Base-Backbone interact. energy: 0.597 local terms energy: -71.700440 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -117.816816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.816816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.816816 (E_RNA) where: Base-Base interactions energy: -42.648 where: short stacking energy: -42.648 Base-Backbone interact. energy: -0.154 local terms energy: -75.015610 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -218.554433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.554433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.554433 (E_RNA) where: Base-Base interactions energy: -110.673 where: short stacking energy: -110.673 Base-Backbone interact. energy: -0.160 local terms energy: -107.721827 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -14.312 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: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -257.400647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.400647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.400647 (E_RNA) where: Base-Base interactions energy: -137.717 where: short stacking energy: -112.212 Base-Backbone interact. energy: -1.060 local terms energy: -118.623850 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -30.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -201.905132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.905132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.905132 (E_RNA) where: Base-Base interactions energy: -106.210 where: short stacking energy: -105.476 Base-Backbone interact. energy: -0.073 local terms energy: -95.621483 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -19.964 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: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -190.516255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.516255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.516255 (E_RNA) where: Base-Base interactions energy: -89.376 where: short stacking energy: -85.519 Base-Backbone interact. energy: -1.476 local terms energy: -99.663894 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -17.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -211.180355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.180355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.180355 (E_RNA) where: Base-Base interactions energy: -106.670 where: short stacking energy: -101.597 Base-Backbone interact. energy: -0.238 local terms energy: -104.272134 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -144.104513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.104513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.104513 (E_RNA) where: Base-Base interactions energy: -65.297 where: short stacking energy: -60.387 Base-Backbone interact. energy: -1.053 local terms energy: -77.754207 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -3.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -159.811974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.811974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.811974 (E_RNA) where: Base-Base interactions energy: -79.783 where: short stacking energy: -79.783 Base-Backbone interact. energy: 0.421 local terms energy: -80.449783 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -14.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -135.548711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.548711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.548711 (E_RNA) where: Base-Base interactions energy: -69.787 where: short stacking energy: -65.105 Base-Backbone interact. energy: -1.190 local terms energy: -64.571329 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -0.743 tors. eta vs tors. theta energy: -8.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -138.305418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.305418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.305418 (E_RNA) where: Base-Base interactions energy: -57.391 where: short stacking energy: -50.637 Base-Backbone interact. energy: -0.470 local terms energy: -80.445048 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -6.505 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: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -119.482214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.482214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.482214 (E_RNA) where: Base-Base interactions energy: -53.818 where: short stacking energy: -46.889 Base-Backbone interact. energy: -0.279 local terms energy: -65.384800 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: 0.489 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: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -251.711696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.711696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.711696 (E_RNA) where: Base-Base interactions energy: -142.611 where: short stacking energy: -126.802 Base-Backbone interact. energy: -1.173 local terms energy: -107.927324 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -214.219856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.219856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.219856 (E_RNA) where: Base-Base interactions energy: -107.947 where: short stacking energy: -103.940 Base-Backbone interact. energy: -0.009 local terms energy: -106.264550 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -202.558834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.558834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.558834 (E_RNA) where: Base-Base interactions energy: -106.551 where: short stacking energy: -104.814 Base-Backbone interact. energy: -0.081 local terms energy: -95.926945 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -23.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -183.049166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.049166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.049166 (E_RNA) where: Base-Base interactions energy: -85.189 where: short stacking energy: -85.189 Base-Backbone interact. energy: 0.038 local terms energy: -97.897985 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -192.459421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.459421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.459421 (E_RNA) where: Base-Base interactions energy: -100.258 where: short stacking energy: -96.922 Base-Backbone interact. energy: -0.420 local terms energy: -91.781111 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -13.240 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: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -163.431692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.431692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.431692 (E_RNA) where: Base-Base interactions energy: -70.538 where: short stacking energy: -70.538 Base-Backbone interact. energy: -0.247 local terms energy: -92.646622 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -12.407 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: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -153.747672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.747672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.747672 (E_RNA) where: Base-Base interactions energy: -69.140 where: short stacking energy: -69.086 Base-Backbone interact. energy: -0.397 local terms energy: -84.210169 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -149.797775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.797775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.797775 (E_RNA) where: Base-Base interactions energy: -68.653 where: short stacking energy: -66.776 Base-Backbone interact. energy: -0.253 local terms energy: -80.892448 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -11.827 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: 40 Temperature: 1.300000 Total energy: -132.140953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.140953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.140953 (E_RNA) where: Base-Base interactions energy: -57.576 where: short stacking energy: -56.037 Base-Backbone interact. energy: -0.706 local terms energy: -73.859234 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -8.344 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: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -117.978714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.978714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.978714 (E_RNA) where: Base-Base interactions energy: -46.942 where: short stacking energy: -44.568 Base-Backbone interact. energy: -0.481 local terms energy: -70.555015 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -251.330729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.330729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.330729 (E_RNA) where: Base-Base interactions energy: -134.352 where: short stacking energy: -118.922 Base-Backbone interact. energy: -0.337 local terms energy: -116.642681 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -25.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -205.810948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.810948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.810948 (E_RNA) where: Base-Base interactions energy: -95.341 where: short stacking energy: -94.707 Base-Backbone interact. energy: -0.681 local terms energy: -109.788562 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -22.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -206.238915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.238915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.238915 (E_RNA) where: Base-Base interactions energy: -110.389 where: short stacking energy: -110.389 Base-Backbone interact. energy: 0.440 local terms energy: -96.290364 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -189.808246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.808246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.808246 (E_RNA) where: Base-Base interactions energy: -93.235 where: short stacking energy: -90.948 Base-Backbone interact. energy: -0.003 local terms energy: -96.569902 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -17.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -167.637145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.637145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.637145 (E_RNA) where: Base-Base interactions energy: -76.552 where: short stacking energy: -69.893 Base-Backbone interact. energy: -0.037 local terms energy: -91.048519 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -15.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -158.295753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.295753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.295753 (E_RNA) where: Base-Base interactions energy: -66.601 where: short stacking energy: -65.129 Base-Backbone interact. energy: -0.414 local terms energy: -91.280494 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -11.342 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: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -160.733751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.733751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.733751 (E_RNA) where: Base-Base interactions energy: -74.035 where: short stacking energy: -73.054 Base-Backbone interact. energy: -0.167 local terms energy: -86.531603 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -13.470 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: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -137.371576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.371576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.371576 (E_RNA) where: Base-Base interactions energy: -62.743 where: short stacking energy: -62.219 Base-Backbone interact. energy: -0.245 local terms energy: -74.384076 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -8.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -137.285284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.285284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.285284 (E_RNA) where: Base-Base interactions energy: -58.394 where: short stacking energy: -55.280 Base-Backbone interact. energy: -0.498 local terms energy: -78.393102 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -5.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -127.826873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.826873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.826873 (E_RNA) where: Base-Base interactions energy: -54.157 where: short stacking energy: -53.723 Base-Backbone interact. energy: -0.511 local terms energy: -73.159209 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -7.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -226.257528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.257528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.257528 (E_RNA) where: Base-Base interactions energy: -118.774 where: short stacking energy: -118.774 Base-Backbone interact. energy: -1.369 local terms energy: -106.114650 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -20.948 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: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -247.818271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.818271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.818271 (E_RNA) where: Base-Base interactions energy: -129.992 where: short stacking energy: -110.661 Base-Backbone interact. energy: -0.948 local terms energy: -116.878983 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -26.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -202.246537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.246537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.246537 (E_RNA) where: Base-Base interactions energy: -102.596 where: short stacking energy: -96.151 Base-Backbone interact. energy: -0.416 local terms energy: -99.234826 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -192.039897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.039897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.039897 (E_RNA) where: Base-Base interactions energy: -81.563 where: short stacking energy: -81.563 Base-Backbone interact. energy: -0.064 local terms energy: -110.412125 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -182.503095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.503095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.503095 (E_RNA) where: Base-Base interactions energy: -93.973 where: short stacking energy: -79.694 Base-Backbone interact. energy: -1.476 local terms energy: -87.054440 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -16.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -167.087831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.087831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.087831 (E_RNA) where: Base-Base interactions energy: -83.845 where: short stacking energy: -73.353 Base-Backbone interact. energy: -1.059 local terms energy: -82.183295 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -16.404 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: 42 Temperature: 1.200000 Total energy: -154.890560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.890560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.890560 (E_RNA) where: Base-Base interactions energy: -79.477 where: short stacking energy: -70.948 Base-Backbone interact. energy: -0.092 local terms energy: -75.322401 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -14.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -127.441221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.441221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.441221 (E_RNA) where: Base-Base interactions energy: -52.440 where: short stacking energy: -51.967 Base-Backbone interact. energy: -0.154 local terms energy: -74.847237 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -11.283 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: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -116.944988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.944988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.944988 (E_RNA) where: Base-Base interactions energy: -57.765 where: short stacking energy: -58.086 Base-Backbone interact. energy: 1.029 local terms energy: -60.209379 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -4.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -119.890016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.890016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.890016 (E_RNA) where: Base-Base interactions energy: -50.459 where: short stacking energy: -44.730 Base-Backbone interact. energy: -0.446 local terms energy: -68.984351 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -212.674769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.674769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.674769 (E_RNA) where: Base-Base interactions energy: -105.258 where: short stacking energy: -105.258 Base-Backbone interact. energy: 0.457 local terms energy: -107.873222 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -20.582 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: 43 Temperature: 0.950000 Total energy: -272.913716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.913716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.913716 (E_RNA) where: Base-Base interactions energy: -156.931 where: short stacking energy: -134.834 Base-Backbone interact. energy: -0.758 local terms energy: -115.225202 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -196.215169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.215169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.215169 (E_RNA) where: Base-Base interactions energy: -96.590 where: short stacking energy: -96.101 Base-Backbone interact. energy: -0.106 local terms energy: -99.518530 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -198.533016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.533016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.533016 (E_RNA) where: Base-Base interactions energy: -102.388 where: short stacking energy: -95.963 Base-Backbone interact. energy: -0.155 local terms energy: -95.990668 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -176.299952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.299952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.299952 (E_RNA) where: Base-Base interactions energy: -87.649 where: short stacking energy: -87.649 Base-Backbone interact. energy: -0.757 local terms energy: -87.893453 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -17.709 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: 43 Temperature: 1.150000 Total energy: -165.515943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.515943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.515943 (E_RNA) where: Base-Base interactions energy: -73.637 where: short stacking energy: -72.545 Base-Backbone interact. energy: -0.219 local terms energy: -91.659694 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -11.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -141.713821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.713821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.713821 (E_RNA) where: Base-Base interactions energy: -63.963 where: short stacking energy: -62.506 Base-Backbone interact. energy: -0.812 local terms energy: -76.938649 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -6.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -127.912131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.912131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.912131 (E_RNA) where: Base-Base interactions energy: -57.312 where: short stacking energy: -56.695 Base-Backbone interact. energy: -0.164 local terms energy: -70.435491 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -129.671504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.671504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.671504 (E_RNA) where: Base-Base interactions energy: -61.489 where: short stacking energy: -61.489 Base-Backbone interact. energy: -0.432 local terms energy: -67.750530 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -124.360351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.360351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.360351 (E_RNA) where: Base-Base interactions energy: -55.025 where: short stacking energy: -53.163 Base-Backbone interact. energy: 0.730 local terms energy: -70.064911 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -4.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -270.954270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.954270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.954270 (E_RNA) where: Base-Base interactions energy: -145.632 where: short stacking energy: -126.046 Base-Backbone interact. energy: -2.295 local terms energy: -123.026608 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -215.343790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.343790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.343790 (E_RNA) where: Base-Base interactions energy: -101.810 where: short stacking energy: -97.933 Base-Backbone interact. energy: -0.067 local terms energy: -113.466444 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -210.667803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.667803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.667803 (E_RNA) where: Base-Base interactions energy: -109.180 where: short stacking energy: -109.180 Base-Backbone interact. energy: -0.010 local terms energy: -101.478391 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -25.109 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: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -169.854890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.854890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.854890 (E_RNA) where: Base-Base interactions energy: -83.394 where: short stacking energy: -82.473 Base-Backbone interact. energy: -0.116 local terms energy: -86.344961 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -11.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -178.266781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.266781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.266781 (E_RNA) where: Base-Base interactions energy: -80.027 where: short stacking energy: -79.354 Base-Backbone interact. energy: -0.103 local terms energy: -98.136656 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -15.248 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: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -170.415671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.415671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.415671 (E_RNA) where: Base-Base interactions energy: -82.910 where: short stacking energy: -82.910 Base-Backbone interact. energy: -0.078 local terms energy: -87.428242 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -141.915321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.915321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.915321 (E_RNA) where: Base-Base interactions energy: -66.064 where: short stacking energy: -62.226 Base-Backbone interact. energy: 0.960 local terms energy: -76.811034 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -6.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -149.021775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.021775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.021775 (E_RNA) where: Base-Base interactions energy: -72.202 where: short stacking energy: -72.202 Base-Backbone interact. energy: -0.052 local terms energy: -76.767662 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -11.816 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: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -108.470795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.470795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.470795 (E_RNA) where: Base-Base interactions energy: -30.497 where: short stacking energy: -30.377 Base-Backbone interact. energy: -0.203 local terms energy: -77.770929 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: 0.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -118.861772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.861772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.861772 (E_RNA) where: Base-Base interactions energy: -60.277 where: short stacking energy: -56.398 Base-Backbone interact. energy: -0.215 local terms energy: -58.369770 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -7.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -270.591534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.591534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.591534 (E_RNA) where: Base-Base interactions energy: -149.196 where: short stacking energy: -128.240 Base-Backbone interact. energy: -0.735 local terms energy: -120.660118 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -33.070 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: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -221.666975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.666975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.666975 (E_RNA) where: Base-Base interactions energy: -112.440 where: short stacking energy: -112.440 Base-Backbone interact. energy: -0.104 local terms energy: -109.122615 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -206.122443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.122443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.122443 (E_RNA) where: Base-Base interactions energy: -103.068 where: short stacking energy: -101.584 Base-Backbone interact. energy: -0.091 local terms energy: -102.962590 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -16.385 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: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -176.034525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.034525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.034525 (E_RNA) where: Base-Base interactions energy: -85.075 where: short stacking energy: -85.075 Base-Backbone interact. energy: -0.214 local terms energy: -90.745274 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -4.616 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -178.576046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.576046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.576046 (E_RNA) where: Base-Base interactions energy: -83.918 where: short stacking energy: -78.631 Base-Backbone interact. energy: -0.018 local terms energy: -94.640948 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -18.921 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: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -156.135156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.135156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.135156 (E_RNA) where: Base-Base interactions energy: -73.732 where: short stacking energy: -70.906 Base-Backbone interact. energy: -0.190 local terms energy: -82.213045 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -136.270512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.270512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.270512 (E_RNA) where: Base-Base interactions energy: -63.218 where: short stacking energy: -58.620 Base-Backbone interact. energy: -0.499 local terms energy: -72.553000 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -141.763526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.763526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.763526 (E_RNA) where: Base-Base interactions energy: -59.176 where: short stacking energy: -59.176 Base-Backbone interact. energy: -0.092 local terms energy: -82.495638 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -8.283 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: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -121.822410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.822410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.822410 (E_RNA) where: Base-Base interactions energy: -46.872 where: short stacking energy: -46.972 Base-Backbone interact. energy: -0.506 local terms energy: -74.443878 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -101.834146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.834146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.834146 (E_RNA) where: Base-Base interactions energy: -34.288 where: short stacking energy: -34.991 Base-Backbone interact. energy: 0.201 local terms energy: -67.747145 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -11.881 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: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -276.946789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.946789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.946789 (E_RNA) where: Base-Base interactions energy: -159.966 where: short stacking energy: -131.205 Base-Backbone interact. energy: -1.142 local terms energy: -115.838911 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -201.473695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.473695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.473695 (E_RNA) where: Base-Base interactions energy: -105.458 where: short stacking energy: -100.587 Base-Backbone interact. energy: -1.022 local terms energy: -94.993868 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -17.570 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: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -200.432429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.432429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.432429 (E_RNA) where: Base-Base interactions energy: -100.455 where: short stacking energy: -95.977 Base-Backbone interact. energy: 0.668 local terms energy: -100.645194 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -181.591909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.591909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.591909 (E_RNA) where: Base-Base interactions energy: -80.632 where: short stacking energy: -80.632 Base-Backbone interact. energy: -0.090 local terms energy: -100.870055 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -20.076 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: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -166.441353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.441353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.441353 (E_RNA) where: Base-Base interactions energy: -82.730 where: short stacking energy: -79.850 Base-Backbone interact. energy: -0.158 local terms energy: -83.552725 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -10.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -150.117605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.117605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.117605 (E_RNA) where: Base-Base interactions energy: -70.255 where: short stacking energy: -61.392 Base-Backbone interact. energy: -1.288 local terms energy: -78.574678 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -10.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -134.765394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.765394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.765394 (E_RNA) where: Base-Base interactions energy: -54.484 where: short stacking energy: -54.052 Base-Backbone interact. energy: -0.202 local terms energy: -80.079124 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -143.220688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.220688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.220688 (E_RNA) where: Base-Base interactions energy: -66.551 where: short stacking energy: -62.456 Base-Backbone interact. energy: 0.219 local terms energy: -76.888262 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -10.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -129.895480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.895480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.895480 (E_RNA) where: Base-Base interactions energy: -48.574 where: short stacking energy: -47.250 Base-Backbone interact. energy: -0.162 local terms energy: -81.159753 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -13.062 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: 46 Temperature: 1.350000 Total energy: -125.498901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.498901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.498901 (E_RNA) where: Base-Base interactions energy: -52.214 where: short stacking energy: -45.998 Base-Backbone interact. energy: 0.662 local terms energy: -73.946469 where: bonds (distance) C4'-P energy: -10.351 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -265.200005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.200005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.200005 (E_RNA) where: Base-Base interactions energy: -156.830 where: short stacking energy: -127.372 Base-Backbone interact. energy: -0.392 local terms energy: -107.978717 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -32.843 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: 47 Temperature: 0.950000 Total energy: -202.673068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.673068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.673068 (E_RNA) where: Base-Base interactions energy: -99.747 where: short stacking energy: -99.747 Base-Backbone interact. energy: -0.346 local terms energy: -102.579672 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -218.790409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.790409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.790409 (E_RNA) where: Base-Base interactions energy: -109.749 where: short stacking energy: -95.950 Base-Backbone interact. energy: -0.627 local terms energy: -108.414476 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -191.800848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.800848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.800848 (E_RNA) where: Base-Base interactions energy: -91.999 where: short stacking energy: -90.133 Base-Backbone interact. energy: -0.080 local terms energy: -99.721943 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -18.337 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: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -167.148576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.148576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.148576 (E_RNA) where: Base-Base interactions energy: -80.028 where: short stacking energy: -77.506 Base-Backbone interact. energy: -0.306 local terms energy: -86.814051 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -13.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -162.710513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.710513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.710513 (E_RNA) where: Base-Base interactions energy: -76.214 where: short stacking energy: -75.841 Base-Backbone interact. energy: -0.114 local terms energy: -86.382134 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -10.627 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: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -159.393786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.393786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.393786 (E_RNA) where: Base-Base interactions energy: -76.414 where: short stacking energy: -64.927 Base-Backbone interact. energy: -0.555 local terms energy: -82.424845 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -9.308 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: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -135.738315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.738315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.738315 (E_RNA) where: Base-Base interactions energy: -58.813 where: short stacking energy: -57.381 Base-Backbone interact. energy: -0.058 local terms energy: -76.867497 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -9.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -120.007944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.007944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.007944 (E_RNA) where: Base-Base interactions energy: -51.102 where: short stacking energy: -48.858 Base-Backbone interact. energy: 2.801 local terms energy: -71.706826 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -110.481158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.481158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.481158 (E_RNA) where: Base-Base interactions energy: -47.497 where: short stacking energy: -47.240 Base-Backbone interact. energy: -0.402 local terms energy: -62.581833 where: bonds (distance) C4'-P energy: -9.030 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -274.883907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.883907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.883907 (E_RNA) where: Base-Base interactions energy: -153.904 where: short stacking energy: -126.227 Base-Backbone interact. energy: 0.241 local terms energy: -121.220170 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -32.460 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: 48 Temperature: 0.950000 Total energy: -213.666065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.666065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.666065 (E_RNA) where: Base-Base interactions energy: -104.814 where: short stacking energy: -95.943 Base-Backbone interact. energy: -0.043 local terms energy: -108.809177 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -17.660 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: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -197.103747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.103747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.103747 (E_RNA) where: Base-Base interactions energy: -95.816 where: short stacking energy: -95.816 Base-Backbone interact. energy: -0.142 local terms energy: -101.145938 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -19.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -206.194538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.194538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.194538 (E_RNA) where: Base-Base interactions energy: -115.058 where: short stacking energy: -102.832 Base-Backbone interact. energy: 2.873 local terms energy: -94.008679 where: bonds (distance) C4'-P energy: -10.706 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -20.755 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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -170.508263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.508263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.508263 (E_RNA) where: Base-Base interactions energy: -77.175 where: short stacking energy: -71.634 Base-Backbone interact. energy: -0.733 local terms energy: -92.600499 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -155.425539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.425539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.425539 (E_RNA) where: Base-Base interactions energy: -77.268 where: short stacking energy: -77.268 Base-Backbone interact. energy: 0.782 local terms energy: -78.940412 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -15.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -154.244445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.244445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.244445 (E_RNA) where: Base-Base interactions energy: -72.612 where: short stacking energy: -62.919 Base-Backbone interact. energy: -1.356 local terms energy: -80.276437 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -9.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -133.731848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.731848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.731848 (E_RNA) where: Base-Base interactions energy: -59.295 where: short stacking energy: -59.295 Base-Backbone interact. energy: -0.010 local terms energy: -74.426368 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -12.252 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: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -120.431021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.431021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.431021 (E_RNA) where: Base-Base interactions energy: -48.141 where: short stacking energy: -39.841 Base-Backbone interact. energy: 0.818 local terms energy: -73.108418 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -1.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -116.396552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.396552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.396552 (E_RNA) where: Base-Base interactions energy: -44.777 where: short stacking energy: -44.777 Base-Backbone interact. energy: -0.001 local terms energy: -71.618297 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -4.763 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: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -266.008270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.008270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.008270 (E_RNA) where: Base-Base interactions energy: -144.098 where: short stacking energy: -130.542 Base-Backbone interact. energy: -0.103 local terms energy: -121.806689 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -225.938782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.938782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.938782 (E_RNA) where: Base-Base interactions energy: -113.171 where: short stacking energy: -112.291 Base-Backbone interact. energy: 0.378 local terms energy: -113.144975 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -186.963406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.963406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.963406 (E_RNA) where: Base-Base interactions energy: -87.107 where: short stacking energy: -82.909 Base-Backbone interact. energy: -0.015 local terms energy: -99.840917 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -190.739630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.739630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.739630 (E_RNA) where: Base-Base interactions energy: -95.240 where: short stacking energy: -92.348 Base-Backbone interact. energy: -0.034 local terms energy: -95.465449 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -22.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -161.978725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.978725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.978725 (E_RNA) where: Base-Base interactions energy: -66.196 where: short stacking energy: -66.196 Base-Backbone interact. energy: -0.013 local terms energy: -95.769190 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -15.246 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: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -158.727147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.727147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.727147 (E_RNA) where: Base-Base interactions energy: -72.094 where: short stacking energy: -71.855 Base-Backbone interact. energy: -0.320 local terms energy: -86.312898 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -14.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -141.641778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.641778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.641778 (E_RNA) where: Base-Base interactions energy: -63.377 where: short stacking energy: -63.101 Base-Backbone interact. energy: -0.111 local terms energy: -78.153473 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -16.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -126.843964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.843964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.843964 (E_RNA) where: Base-Base interactions energy: -52.093 where: short stacking energy: -48.649 Base-Backbone interact. energy: -0.336 local terms energy: -74.415675 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -5.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -138.646579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.646579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.646579 (E_RNA) where: Base-Base interactions energy: -63.999 where: short stacking energy: -63.216 Base-Backbone interact. energy: 1.064 local terms energy: -75.712180 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -16.990 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: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -116.878164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.878164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.878164 (E_RNA) where: Base-Base interactions energy: -44.383 where: short stacking energy: -44.583 Base-Backbone interact. energy: -0.666 local terms energy: -71.829536 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -246.470051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.470051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.470051 (E_RNA) where: Base-Base interactions energy: -130.623 where: short stacking energy: -116.812 Base-Backbone interact. energy: 0.014 local terms energy: -115.861358 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -229.389474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.389474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.389474 (E_RNA) where: Base-Base interactions energy: -112.554 where: short stacking energy: -110.108 Base-Backbone interact. energy: -0.253 local terms energy: -116.582422 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -23.668 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: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -205.354269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.354269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.354269 (E_RNA) where: Base-Base interactions energy: -101.011 where: short stacking energy: -101.011 Base-Backbone interact. energy: -0.139 local terms energy: -104.204470 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -19.531 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: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -200.114645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.114645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.114645 (E_RNA) where: Base-Base interactions energy: -103.657 where: short stacking energy: -103.657 Base-Backbone interact. energy: -0.088 local terms energy: -96.369629 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -183.682009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.682009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.682009 (E_RNA) where: Base-Base interactions energy: -90.790 where: short stacking energy: -89.895 Base-Backbone interact. energy: -0.029 local terms energy: -92.863614 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -20.692 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: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -157.137307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.137307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.137307 (E_RNA) where: Base-Base interactions energy: -71.367 where: short stacking energy: -71.367 Base-Backbone interact. energy: 1.974 local terms energy: -87.744329 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -12.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -158.968675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.968675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.968675 (E_RNA) where: Base-Base interactions energy: -82.411 where: short stacking energy: -81.030 Base-Backbone interact. energy: -0.651 local terms energy: -75.907397 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -14.336 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: 50 Temperature: 1.250000 Total energy: -146.589144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.589144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.589144 (E_RNA) where: Base-Base interactions energy: -65.811 where: short stacking energy: -65.811 Base-Backbone interact. energy: -0.134 local terms energy: -80.643582 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -11.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -126.915321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.915321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.915321 (E_RNA) where: Base-Base interactions energy: -53.221 where: short stacking energy: -53.221 Base-Backbone interact. energy: -0.423 local terms energy: -73.271055 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -6.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -121.512266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.512266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.512266 (E_RNA) where: Base-Base interactions energy: -45.114 where: short stacking energy: -44.960 Base-Backbone interact. energy: -0.537 local terms energy: -75.861787 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -10.088 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: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -252.825666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.825666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.825666 (E_RNA) where: Base-Base interactions energy: -128.194 where: short stacking energy: -117.043 Base-Backbone interact. energy: -0.688 local terms energy: -123.944159 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -207.891498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.891498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.891498 (E_RNA) where: Base-Base interactions energy: -99.625 where: short stacking energy: -99.625 Base-Backbone interact. energy: -0.290 local terms energy: -107.976346 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -21.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -212.365367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.365367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.365367 (E_RNA) where: Base-Base interactions energy: -106.755 where: short stacking energy: -106.755 Base-Backbone interact. energy: -0.092 local terms energy: -105.518856 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -211.382779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.382779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.382779 (E_RNA) where: Base-Base interactions energy: -100.801 where: short stacking energy: -98.011 Base-Backbone interact. energy: 0.390 local terms energy: -110.972415 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -27.162 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: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -169.421906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.421906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.421906 (E_RNA) where: Base-Base interactions energy: -78.387 where: short stacking energy: -76.045 Base-Backbone interact. energy: -0.080 local terms energy: -90.955074 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -157.814340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.814340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.814340 (E_RNA) where: Base-Base interactions energy: -75.447 where: short stacking energy: -75.447 Base-Backbone interact. energy: -0.060 local terms energy: -82.307838 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -12.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -151.915126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.915126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.915126 (E_RNA) where: Base-Base interactions energy: -65.313 where: short stacking energy: -62.787 Base-Backbone interact. energy: -0.118 local terms energy: -86.483739 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -129.170195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.170195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.170195 (E_RNA) where: Base-Base interactions energy: -52.977 where: short stacking energy: -52.977 Base-Backbone interact. energy: 0.078 local terms energy: -76.270427 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -6.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -141.106686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.106686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.106686 (E_RNA) where: Base-Base interactions energy: -59.106 where: short stacking energy: -53.715 Base-Backbone interact. energy: 0.041 local terms energy: -82.041867 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -8.382 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: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -115.899958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.899958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.899958 (E_RNA) where: Base-Base interactions energy: -49.430 where: short stacking energy: -43.651 Base-Backbone interact. energy: -2.803 local terms energy: -63.667159 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: 1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -257.808573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.808573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.808573 (E_RNA) where: Base-Base interactions energy: -143.465 where: short stacking energy: -132.254 Base-Backbone interact. energy: -0.136 local terms energy: -114.206728 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -30.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -202.571400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.571400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.571400 (E_RNA) where: Base-Base interactions energy: -100.944 where: short stacking energy: -98.579 Base-Backbone interact. energy: -0.113 local terms energy: -101.514529 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -206.867259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.867259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.867259 (E_RNA) where: Base-Base interactions energy: -103.926 where: short stacking energy: -101.307 Base-Backbone interact. energy: -0.060 local terms energy: -102.881795 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -194.284870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.284870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.284870 (E_RNA) where: Base-Base interactions energy: -98.181 where: short stacking energy: -94.044 Base-Backbone interact. energy: -0.215 local terms energy: -95.889194 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -158.686333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.686333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.686333 (E_RNA) where: Base-Base interactions energy: -71.443 where: short stacking energy: -70.333 Base-Backbone interact. energy: -0.162 local terms energy: -87.081290 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -7.194 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: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -179.016616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.016616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.016616 (E_RNA) where: Base-Base interactions energy: -86.253 where: short stacking energy: -84.226 Base-Backbone interact. energy: -1.216 local terms energy: -91.547458 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -14.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -140.393651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.393651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.393651 (E_RNA) where: Base-Base interactions energy: -54.884 where: short stacking energy: -51.556 Base-Backbone interact. energy: -0.446 local terms energy: -85.063074 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -8.418 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: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -140.219916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.219916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.219916 (E_RNA) where: Base-Base interactions energy: -63.458 where: short stacking energy: -61.904 Base-Backbone interact. energy: -0.379 local terms energy: -76.383400 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -6.336 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: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -153.518509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.518509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.518509 (E_RNA) where: Base-Base interactions energy: -80.329 where: short stacking energy: -75.706 Base-Backbone interact. energy: -0.227 local terms energy: -72.962577 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -137.161966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.161966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.161966 (E_RNA) where: Base-Base interactions energy: -60.441 where: short stacking energy: -56.868 Base-Backbone interact. energy: -0.296 local terms energy: -76.425037 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -8.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -254.957444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.957444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.957444 (E_RNA) where: Base-Base interactions energy: -139.219 where: short stacking energy: -128.498 Base-Backbone interact. energy: -0.632 local terms energy: -115.105724 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -202.653254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.653254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.653254 (E_RNA) where: Base-Base interactions energy: -100.182 where: short stacking energy: -94.735 Base-Backbone interact. energy: -0.266 local terms energy: -102.205199 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -12.737 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: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -180.504210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.504210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.504210 (E_RNA) where: Base-Base interactions energy: -91.718 where: short stacking energy: -86.201 Base-Backbone interact. energy: -0.062 local terms energy: -88.724287 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -9.125 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: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -176.452458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.452458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.452458 (E_RNA) where: Base-Base interactions energy: -90.417 where: short stacking energy: -89.152 Base-Backbone interact. energy: 1.717 local terms energy: -87.752624 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -15.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -163.245699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.245699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.245699 (E_RNA) where: Base-Base interactions energy: -77.351 where: short stacking energy: -76.597 Base-Backbone interact. energy: -0.956 local terms energy: -84.938646 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -10.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -148.499251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.499251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.499251 (E_RNA) where: Base-Base interactions energy: -69.818 where: short stacking energy: -69.278 Base-Backbone interact. energy: -1.270 local terms energy: -77.411600 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -12.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -172.573651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.573651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.573651 (E_RNA) where: Base-Base interactions energy: -85.346 where: short stacking energy: -82.669 Base-Backbone interact. energy: -0.093 local terms energy: -87.134923 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -147.665668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.665668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.665668 (E_RNA) where: Base-Base interactions energy: -65.644 where: short stacking energy: -65.995 Base-Backbone interact. energy: -0.086 local terms energy: -81.935745 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -10.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -125.308048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.308048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.308048 (E_RNA) where: Base-Base interactions energy: -55.204 where: short stacking energy: -52.492 Base-Backbone interact. energy: 0.377 local terms energy: -70.480856 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -4.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -117.498541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.498541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.498541 (E_RNA) where: Base-Base interactions energy: -58.268 where: short stacking energy: -54.815 Base-Backbone interact. energy: 0.062 local terms energy: -59.292887 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -14.755 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: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -250.714120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.714120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.714120 (E_RNA) where: Base-Base interactions energy: -135.530 where: short stacking energy: -125.176 Base-Backbone interact. energy: 0.460 local terms energy: -115.644744 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -206.113177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.113177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.113177 (E_RNA) where: Base-Base interactions energy: -107.443 where: short stacking energy: -107.443 Base-Backbone interact. energy: -0.002 local terms energy: -98.667950 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -197.160931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.160931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.160931 (E_RNA) where: Base-Base interactions energy: -99.928 where: short stacking energy: -95.240 Base-Backbone interact. energy: -0.486 local terms energy: -96.746906 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -16.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -176.310974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.310974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.310974 (E_RNA) where: Base-Base interactions energy: -86.830 where: short stacking energy: -85.514 Base-Backbone interact. energy: -0.006 local terms energy: -89.475288 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -16.639 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: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -179.020989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.020989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.020989 (E_RNA) where: Base-Base interactions energy: -91.698 where: short stacking energy: -86.811 Base-Backbone interact. energy: -0.057 local terms energy: -87.266142 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -152.773508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.773508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.773508 (E_RNA) where: Base-Base interactions energy: -74.784 where: short stacking energy: -74.784 Base-Backbone interact. energy: -0.148 local terms energy: -77.841270 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -10.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -130.688817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.688817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.688817 (E_RNA) where: Base-Base interactions energy: -59.815 where: short stacking energy: -56.800 Base-Backbone interact. energy: -0.285 local terms energy: -70.589123 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -6.439 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: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -153.405468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.405468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.405468 (E_RNA) where: Base-Base interactions energy: -70.718 where: short stacking energy: -67.697 Base-Backbone interact. energy: -0.116 local terms energy: -82.571459 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -15.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -121.703565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.703565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.703565 (E_RNA) where: Base-Base interactions energy: -44.663 where: short stacking energy: -40.816 Base-Backbone interact. energy: -0.493 local terms energy: -76.548048 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -4.885 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: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -124.090307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.090307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.090307 (E_RNA) where: Base-Base interactions energy: -57.629 where: short stacking energy: -50.277 Base-Backbone interact. energy: -0.375 local terms energy: -66.086704 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -11.776 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -236.772492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.772492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.772492 (E_RNA) where: Base-Base interactions energy: -123.340 where: short stacking energy: -112.488 Base-Backbone interact. energy: -0.182 local terms energy: -113.250528 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -205.490206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.490206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.490206 (E_RNA) where: Base-Base interactions energy: -97.066 where: short stacking energy: -97.066 Base-Backbone interact. energy: -0.104 local terms energy: -108.320148 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -21.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -190.020397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.020397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.020397 (E_RNA) where: Base-Base interactions energy: -96.114 where: short stacking energy: -85.858 Base-Backbone interact. energy: -1.118 local terms energy: -92.788145 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -164.500071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.500071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.500071 (E_RNA) where: Base-Base interactions energy: -74.526 where: short stacking energy: -73.090 Base-Backbone interact. energy: -0.253 local terms energy: -89.721233 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -170.560105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.560105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.560105 (E_RNA) where: Base-Base interactions energy: -84.275 where: short stacking energy: -82.490 Base-Backbone interact. energy: -0.700 local terms energy: -85.585118 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -162.478457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.478457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.478457 (E_RNA) where: Base-Base interactions energy: -78.578 where: short stacking energy: -70.163 Base-Backbone interact. energy: -0.374 local terms energy: -83.526688 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -10.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -168.299144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.299144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.299144 (E_RNA) where: Base-Base interactions energy: -80.173 where: short stacking energy: -79.746 Base-Backbone interact. energy: -0.108 local terms energy: -88.017918 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -13.292 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: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -126.869858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.869858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.869858 (E_RNA) where: Base-Base interactions energy: -42.971 where: short stacking energy: -42.971 Base-Backbone interact. energy: 1.058 local terms energy: -84.957494 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -12.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -121.929822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.929822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.929822 (E_RNA) where: Base-Base interactions energy: -47.125 where: short stacking energy: -44.339 Base-Backbone interact. energy: -0.176 local terms energy: -74.628855 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -132.954967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.954967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.954967 (E_RNA) where: Base-Base interactions energy: -62.091 where: short stacking energy: -58.365 Base-Backbone interact. energy: -0.381 local terms energy: -70.483566 where: bonds (distance) C4'-P energy: -9.418 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -12.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -254.731089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.731089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.731089 (E_RNA) where: Base-Base interactions energy: -132.567 where: short stacking energy: -121.385 Base-Backbone interact. energy: -0.258 local terms energy: -121.906835 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -221.847127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.847127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.847127 (E_RNA) where: Base-Base interactions energy: -117.287 where: short stacking energy: -116.867 Base-Backbone interact. energy: -0.046 local terms energy: -104.513454 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -25.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -181.055098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.055098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.055098 (E_RNA) where: Base-Base interactions energy: -80.096 where: short stacking energy: -79.330 Base-Backbone interact. energy: -0.103 local terms energy: -100.855904 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -17.435 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -207.657273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.657273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.657273 (E_RNA) where: Base-Base interactions energy: -107.113 where: short stacking energy: -96.576 Base-Backbone interact. energy: 0.340 local terms energy: -100.883871 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -17.969 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: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -160.261298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.261298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.261298 (E_RNA) where: Base-Base interactions energy: -67.696 where: short stacking energy: -65.376 Base-Backbone interact. energy: 0.094 local terms energy: -92.659877 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -166.091120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.091120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.091120 (E_RNA) where: Base-Base interactions energy: -72.062 where: short stacking energy: -62.939 Base-Backbone interact. energy: -0.028 local terms energy: -94.001134 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -14.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -144.108692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.108692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.108692 (E_RNA) where: Base-Base interactions energy: -64.994 where: short stacking energy: -64.776 Base-Backbone interact. energy: -0.345 local terms energy: -78.770198 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -8.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -130.110392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.110392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.110392 (E_RNA) where: Base-Base interactions energy: -66.744 where: short stacking energy: -64.924 Base-Backbone interact. energy: 5.589 local terms energy: -68.955346 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -7.655 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: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -128.386952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.386952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.386952 (E_RNA) where: Base-Base interactions energy: -59.445 where: short stacking energy: -57.323 Base-Backbone interact. energy: -0.120 local terms energy: -68.822627 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -6.036 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: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -135.357289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.357289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.357289 (E_RNA) where: Base-Base interactions energy: -66.472 where: short stacking energy: -61.807 Base-Backbone interact. energy: 0.437 local terms energy: -69.322104 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -4.551 tors. eta vs tors. theta energy: -10.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -229.466572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.466572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.466572 (E_RNA) where: Base-Base interactions energy: -122.767 where: short stacking energy: -114.498 Base-Backbone interact. energy: -0.676 local terms energy: -106.023573 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -208.401295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.401295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.401295 (E_RNA) where: Base-Base interactions energy: -104.501 where: short stacking energy: -87.973 Base-Backbone interact. energy: -1.174 local terms energy: -102.726770 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -16.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -204.376339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.376339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.376339 (E_RNA) where: Base-Base interactions energy: -114.104 where: short stacking energy: -109.319 Base-Backbone interact. energy: -0.008 local terms energy: -90.263845 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -5.486 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -183.948029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.948029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.948029 (E_RNA) where: Base-Base interactions energy: -92.001 where: short stacking energy: -92.001 Base-Backbone interact. energy: 2.132 local terms energy: -94.079433 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -161.338996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.338996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.338996 (E_RNA) where: Base-Base interactions energy: -70.840 where: short stacking energy: -68.631 Base-Backbone interact. energy: -0.535 local terms energy: -89.964835 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -12.643 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: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -138.599920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.599920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.599920 (E_RNA) where: Base-Base interactions energy: -60.581 where: short stacking energy: -58.529 Base-Backbone interact. energy: -0.158 local terms energy: -77.860672 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -6.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -150.842983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.842983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.842983 (E_RNA) where: Base-Base interactions energy: -70.029 where: short stacking energy: -67.920 Base-Backbone interact. energy: -0.171 local terms energy: -80.643535 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -11.813 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: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -135.876323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.876323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.876323 (E_RNA) where: Base-Base interactions energy: -60.885 where: short stacking energy: -57.560 Base-Backbone interact. energy: 0.135 local terms energy: -75.126215 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -3.114 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: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -125.133919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.133919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.133919 (E_RNA) where: Base-Base interactions energy: -55.370 where: short stacking energy: -55.370 Base-Backbone interact. energy: -0.430 local terms energy: -69.334338 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -4.389 tors. eta vs tors. theta energy: -4.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -108.440586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.440586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.440586 (E_RNA) where: Base-Base interactions energy: -38.347 where: short stacking energy: -36.588 Base-Backbone interact. energy: -0.156 local terms energy: -69.937623 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -7.810 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: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -226.062315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.062315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.062315 (E_RNA) where: Base-Base interactions energy: -113.581 where: short stacking energy: -108.185 Base-Backbone interact. energy: 0.599 local terms energy: -113.079416 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -208.089638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.089638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.089638 (E_RNA) where: Base-Base interactions energy: -97.756 where: short stacking energy: -97.460 Base-Backbone interact. energy: -0.001 local terms energy: -110.332623 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -25.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -212.773046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.773046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.773046 (E_RNA) where: Base-Base interactions energy: -107.100 where: short stacking energy: -101.400 Base-Backbone interact. energy: -0.034 local terms energy: -105.639170 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -21.108 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: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -175.883075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.883075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.883075 (E_RNA) where: Base-Base interactions energy: -95.198 where: short stacking energy: -90.302 Base-Backbone interact. energy: -0.020 local terms energy: -80.665500 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -155.844238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.844238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.844238 (E_RNA) where: Base-Base interactions energy: -72.059 where: short stacking energy: -71.483 Base-Backbone interact. energy: 0.054 local terms energy: -83.838693 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -11.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -154.977817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.977817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.977817 (E_RNA) where: Base-Base interactions energy: -65.451 where: short stacking energy: -55.077 Base-Backbone interact. energy: -1.202 local terms energy: -88.324906 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -12.546 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: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -141.741193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.741193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.741193 (E_RNA) where: Base-Base interactions energy: -62.602 where: short stacking energy: -59.354 Base-Backbone interact. energy: -0.929 local terms energy: -78.210321 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -13.615 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: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -152.291116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.291116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.291116 (E_RNA) where: Base-Base interactions energy: -75.277 where: short stacking energy: -73.605 Base-Backbone interact. energy: -0.452 local terms energy: -76.562121 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -12.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -132.406609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.406609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.406609 (E_RNA) where: Base-Base interactions energy: -59.127 where: short stacking energy: -59.031 Base-Backbone interact. energy: 0.749 local terms energy: -74.029249 where: bonds (distance) C4'-P energy: -8.515 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -10.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -116.675178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.675178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.675178 (E_RNA) where: Base-Base interactions energy: -48.848 where: short stacking energy: -48.614 Base-Backbone interact. energy: 2.910 local terms energy: -70.737185 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -242.703312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.703312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.703312 (E_RNA) where: Base-Base interactions energy: -122.385 where: short stacking energy: -117.256 Base-Backbone interact. energy: -0.449 local terms energy: -119.869564 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -225.633990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.633990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.633990 (E_RNA) where: Base-Base interactions energy: -114.447 where: short stacking energy: -113.910 Base-Backbone interact. energy: -0.003 local terms energy: -111.183302 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -26.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -211.060906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.060906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.060906 (E_RNA) where: Base-Base interactions energy: -102.518 where: short stacking energy: -102.518 Base-Backbone interact. energy: -0.011 local terms energy: -108.531643 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -180.197233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.197233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.197233 (E_RNA) where: Base-Base interactions energy: -89.034 where: short stacking energy: -89.034 Base-Backbone interact. energy: 1.786 local terms energy: -92.949702 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -174.874727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.874727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.874727 (E_RNA) where: Base-Base interactions energy: -84.181 where: short stacking energy: -81.831 Base-Backbone interact. energy: -0.781 local terms energy: -89.913081 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -155.372070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.372070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.372070 (E_RNA) where: Base-Base interactions energy: -71.376 where: short stacking energy: -68.083 Base-Backbone interact. energy: 0.606 local terms energy: -84.601709 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -11.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -150.925385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.925385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.925385 (E_RNA) where: Base-Base interactions energy: -64.393 where: short stacking energy: -60.806 Base-Backbone interact. energy: -0.580 local terms energy: -85.952418 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -8.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -137.093149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.093149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.093149 (E_RNA) where: Base-Base interactions energy: -56.124 where: short stacking energy: -55.444 Base-Backbone interact. energy: -0.095 local terms energy: -80.874602 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -9.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -124.898709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.898709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.898709 (E_RNA) where: Base-Base interactions energy: -56.650 where: short stacking energy: -55.854 Base-Backbone interact. energy: -0.105 local terms energy: -68.143752 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -12.084 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -8.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -121.859656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.859656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.859656 (E_RNA) where: Base-Base interactions energy: -52.154 where: short stacking energy: -48.461 Base-Backbone interact. energy: -0.108 local terms energy: -69.597299 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -4.017 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: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -238.900847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.900847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.900847 (E_RNA) where: Base-Base interactions energy: -128.853 where: short stacking energy: -125.250 Base-Backbone interact. energy: -0.151 local terms energy: -109.896841 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -25.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -210.419819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.419819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.419819 (E_RNA) where: Base-Base interactions energy: -103.238 where: short stacking energy: -103.215 Base-Backbone interact. energy: 0.137 local terms energy: -107.319230 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -200.544281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.544281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.544281 (E_RNA) where: Base-Base interactions energy: -100.646 where: short stacking energy: -100.646 Base-Backbone interact. energy: -0.027 local terms energy: -99.871228 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -22.898 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: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -175.366350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.366350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.366350 (E_RNA) where: Base-Base interactions energy: -87.315 where: short stacking energy: -87.315 Base-Backbone interact. energy: -0.056 local terms energy: -87.994999 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -15.035 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: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -176.465941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.465941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.465941 (E_RNA) where: Base-Base interactions energy: -91.413 where: short stacking energy: -84.187 Base-Backbone interact. energy: -0.035 local terms energy: -85.017433 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -13.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -140.143933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.143933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.143933 (E_RNA) where: Base-Base interactions energy: -56.487 where: short stacking energy: -50.518 Base-Backbone interact. energy: -0.298 local terms energy: -83.359420 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -5.165 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: 60 Temperature: 1.200000 Total energy: -161.998729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.998729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.998729 (E_RNA) where: Base-Base interactions energy: -78.719 where: short stacking energy: -64.282 Base-Backbone interact. energy: -0.573 local terms energy: -82.707298 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -14.033 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: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -126.597039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.597039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.597039 (E_RNA) where: Base-Base interactions energy: -58.193 where: short stacking energy: -52.674 Base-Backbone interact. energy: -0.088 local terms energy: -68.315973 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -5.883 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: 60 Temperature: 1.300000 Total energy: -123.082780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.082780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.082780 (E_RNA) where: Base-Base interactions energy: -51.027 where: short stacking energy: -49.849 Base-Backbone interact. energy: -0.518 local terms energy: -71.538573 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -6.304 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: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -110.358022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.358022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.358022 (E_RNA) where: Base-Base interactions energy: -34.886 where: short stacking energy: -33.683 Base-Backbone interact. energy: -0.186 local terms energy: -75.285955 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -225.310390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.310390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.310390 (E_RNA) where: Base-Base interactions energy: -112.986 where: short stacking energy: -112.524 Base-Backbone interact. energy: -0.007 local terms energy: -112.317305 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -219.848380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.848380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.848380 (E_RNA) where: Base-Base interactions energy: -111.753 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.073 local terms energy: -108.022513 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -202.438474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.438474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.438474 (E_RNA) where: Base-Base interactions energy: -94.843 where: short stacking energy: -90.880 Base-Backbone interact. energy: -0.052 local terms energy: -107.543792 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -194.616127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.616127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.616127 (E_RNA) where: Base-Base interactions energy: -93.455 where: short stacking energy: -93.455 Base-Backbone interact. energy: -0.321 local terms energy: -100.840308 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -15.644 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: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -164.682337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.682337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.682337 (E_RNA) where: Base-Base interactions energy: -77.311 where: short stacking energy: -75.919 Base-Backbone interact. energy: -0.152 local terms energy: -87.219330 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -7.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -165.117852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.117852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.117852 (E_RNA) where: Base-Base interactions energy: -79.803 where: short stacking energy: -79.803 Base-Backbone interact. energy: -0.383 local terms energy: -84.932105 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -141.516242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.516242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.516242 (E_RNA) where: Base-Base interactions energy: -60.380 where: short stacking energy: -54.083 Base-Backbone interact. energy: -0.503 local terms energy: -80.633466 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -14.015 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: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -135.484911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.484911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.484911 (E_RNA) where: Base-Base interactions energy: -58.902 where: short stacking energy: -56.206 Base-Backbone interact. energy: -1.338 local terms energy: -75.244778 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -10.707 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: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -126.103323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.103323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.103323 (E_RNA) where: Base-Base interactions energy: -55.102 where: short stacking energy: -54.127 Base-Backbone interact. energy: -0.302 local terms energy: -70.698552 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -2.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -113.973603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.973603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.973603 (E_RNA) where: Base-Base interactions energy: -54.287 where: short stacking energy: -54.166 Base-Backbone interact. energy: 0.106 local terms energy: -59.793204 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -7.738 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -8.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -244.176223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.176223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.176223 (E_RNA) where: Base-Base interactions energy: -125.599 where: short stacking energy: -125.599 Base-Backbone interact. energy: -0.001 local terms energy: -118.575938 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -219.621207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.621207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.621207 (E_RNA) where: Base-Base interactions energy: -110.739 where: short stacking energy: -110.739 Base-Backbone interact. energy: -0.017 local terms energy: -108.865687 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -237.610779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.610779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.610779 (E_RNA) where: Base-Base interactions energy: -132.260 where: short stacking energy: -125.752 Base-Backbone interact. energy: -0.105 local terms energy: -105.246021 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -193.353983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.353983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.353983 (E_RNA) where: Base-Base interactions energy: -90.067 where: short stacking energy: -88.433 Base-Backbone interact. energy: -0.122 local terms energy: -103.165239 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -20.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -184.817309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.817309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.817309 (E_RNA) where: Base-Base interactions energy: -97.830 where: short stacking energy: -91.883 Base-Backbone interact. energy: -0.096 local terms energy: -86.891484 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -16.302 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: 62 Temperature: 1.150000 Total energy: -147.485171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.485171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.485171 (E_RNA) where: Base-Base interactions energy: -70.989 where: short stacking energy: -67.321 Base-Backbone interact. energy: -0.335 local terms energy: -76.161503 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -146.773939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.773939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.773939 (E_RNA) where: Base-Base interactions energy: -66.150 where: short stacking energy: -63.322 Base-Backbone interact. energy: -0.042 local terms energy: -80.581915 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -148.243601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.243601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.243601 (E_RNA) where: Base-Base interactions energy: -65.758 where: short stacking energy: -60.675 Base-Backbone interact. energy: -0.102 local terms energy: -82.383818 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -14.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -136.934444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.934444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.934444 (E_RNA) where: Base-Base interactions energy: -58.390 where: short stacking energy: -52.094 Base-Backbone interact. energy: -0.661 local terms energy: -77.883416 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -9.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -121.978001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.978001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.978001 (E_RNA) where: Base-Base interactions energy: -62.950 where: short stacking energy: -55.162 Base-Backbone interact. energy: 3.201 local terms energy: -62.228598 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -237.079595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.079595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.079595 (E_RNA) where: Base-Base interactions energy: -116.988 where: short stacking energy: -116.470 Base-Backbone interact. energy: -0.115 local terms energy: -119.976568 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -200.303849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.303849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.303849 (E_RNA) where: Base-Base interactions energy: -105.906 where: short stacking energy: -105.906 Base-Backbone interact. energy: 0.792 local terms energy: -95.189815 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -16.633 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: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -207.228713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.228713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.228713 (E_RNA) where: Base-Base interactions energy: -98.390 where: short stacking energy: -95.083 Base-Backbone interact. energy: -0.344 local terms energy: -108.494695 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -25.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -189.336312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.336312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.336312 (E_RNA) where: Base-Base interactions energy: -92.833 where: short stacking energy: -86.652 Base-Backbone interact. energy: -0.128 local terms energy: -96.375909 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -8.643 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: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -185.915724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.915724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.915724 (E_RNA) where: Base-Base interactions energy: -97.013 where: short stacking energy: -97.013 Base-Backbone interact. energy: -0.101 local terms energy: -88.802146 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -151.505758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.505758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.505758 (E_RNA) where: Base-Base interactions energy: -65.842 where: short stacking energy: -65.842 Base-Backbone interact. energy: -0.147 local terms energy: -85.516581 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -161.227894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.227894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.227894 (E_RNA) where: Base-Base interactions energy: -69.082 where: short stacking energy: -67.992 Base-Backbone interact. energy: -0.099 local terms energy: -92.047129 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -14.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -123.138070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.138070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.138070 (E_RNA) where: Base-Base interactions energy: -48.402 where: short stacking energy: -46.890 Base-Backbone interact. energy: -0.542 local terms energy: -74.194338 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -5.714 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: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -131.591980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.591980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.591980 (E_RNA) where: Base-Base interactions energy: -56.309 where: short stacking energy: -56.309 Base-Backbone interact. energy: -0.392 local terms energy: -74.890877 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -13.804 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: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -123.557721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.557721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.557721 (E_RNA) where: Base-Base interactions energy: -55.334 where: short stacking energy: -53.672 Base-Backbone interact. energy: -0.712 local terms energy: -67.512473 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -7.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -216.982222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.982222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.982222 (E_RNA) where: Base-Base interactions energy: -110.584 where: short stacking energy: -106.649 Base-Backbone interact. energy: 0.022 local terms energy: -106.419555 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -205.752441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.752441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.752441 (E_RNA) where: Base-Base interactions energy: -94.766 where: short stacking energy: -90.401 Base-Backbone interact. energy: -0.116 local terms energy: -110.870512 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -209.975151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.975151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.975151 (E_RNA) where: Base-Base interactions energy: -108.617 where: short stacking energy: -108.617 Base-Backbone interact. energy: -0.017 local terms energy: -101.341921 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -182.114893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.114893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.114893 (E_RNA) where: Base-Base interactions energy: -83.864 where: short stacking energy: -76.512 Base-Backbone interact. energy: -0.052 local terms energy: -98.199265 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -16.709 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: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -168.797590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.797590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.797590 (E_RNA) where: Base-Base interactions energy: -79.316 where: short stacking energy: -73.381 Base-Backbone interact. energy: -0.975 local terms energy: -88.507253 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -12.924 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: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -172.186590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.186590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.186590 (E_RNA) where: Base-Base interactions energy: -83.649 where: short stacking energy: -79.885 Base-Backbone interact. energy: -0.416 local terms energy: -88.121439 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -138.662683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.662683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.662683 (E_RNA) where: Base-Base interactions energy: -64.113 where: short stacking energy: -59.198 Base-Backbone interact. energy: -0.431 local terms energy: -74.118384 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -5.829 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: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -136.183165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.183165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.183165 (E_RNA) where: Base-Base interactions energy: -49.157 where: short stacking energy: -46.590 Base-Backbone interact. energy: -0.334 local terms energy: -86.692141 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -10.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -126.980245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.980245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.980245 (E_RNA) where: Base-Base interactions energy: -56.072 where: short stacking energy: -55.530 Base-Backbone interact. energy: -0.241 local terms energy: -70.667869 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -5.060 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: 64 Temperature: 1.350000 Total energy: -130.901581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.901581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.901581 (E_RNA) where: Base-Base interactions energy: -53.714 where: short stacking energy: -52.486 Base-Backbone interact. energy: -0.726 local terms energy: -76.461736 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -7.639 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: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -209.090182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.090182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.090182 (E_RNA) where: Base-Base interactions energy: -96.939 where: short stacking energy: -95.957 Base-Backbone interact. energy: -0.099 local terms energy: -112.052010 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -224.648815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.648815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.648815 (E_RNA) where: Base-Base interactions energy: -115.695 where: short stacking energy: -114.521 Base-Backbone interact. energy: -0.283 local terms energy: -108.671147 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -27.105 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: 65 Temperature: 1.000000 Total energy: -205.187393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.187393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.187393 (E_RNA) where: Base-Base interactions energy: -99.314 where: short stacking energy: -99.314 Base-Backbone interact. energy: -0.124 local terms energy: -105.749486 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -25.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -164.004516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.004516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.004516 (E_RNA) where: Base-Base interactions energy: -79.808 where: short stacking energy: -71.784 Base-Backbone interact. energy: -0.855 local terms energy: -83.341712 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -11.045 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: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -190.195537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.195537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.195537 (E_RNA) where: Base-Base interactions energy: -95.794 where: short stacking energy: -94.050 Base-Backbone interact. energy: -0.099 local terms energy: -94.303002 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -165.624285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.624285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.624285 (E_RNA) where: Base-Base interactions energy: -77.037 where: short stacking energy: -77.537 Base-Backbone interact. energy: -0.292 local terms energy: -88.294484 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -13.349 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: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -134.089195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.089195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.089195 (E_RNA) where: Base-Base interactions energy: -55.934 where: short stacking energy: -54.245 Base-Backbone interact. energy: -0.206 local terms energy: -77.949533 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -6.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -145.345044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.345044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.345044 (E_RNA) where: Base-Base interactions energy: -60.535 where: short stacking energy: -50.327 Base-Backbone interact. energy: -1.136 local terms energy: -83.674281 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -124.622909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.622909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.622909 (E_RNA) where: Base-Base interactions energy: -55.570 where: short stacking energy: -54.769 Base-Backbone interact. energy: 0.105 local terms energy: -69.158320 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -3.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -133.649030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.649030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.649030 (E_RNA) where: Base-Base interactions energy: -57.541 where: short stacking energy: -56.333 Base-Backbone interact. energy: 0.236 local terms energy: -76.344271 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -225.764313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.764313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.764313 (E_RNA) where: Base-Base interactions energy: -115.293 where: short stacking energy: -100.076 Base-Backbone interact. energy: -1.122 local terms energy: -109.349685 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -21.441 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: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -208.557151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.557151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.557151 (E_RNA) where: Base-Base interactions energy: -106.007 where: short stacking energy: -105.067 Base-Backbone interact. energy: -0.155 local terms energy: -102.395003 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -190.060636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.060636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.060636 (E_RNA) where: Base-Base interactions energy: -91.581 where: short stacking energy: -89.870 Base-Backbone interact. energy: -0.538 local terms energy: -97.941676 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -177.676209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.676209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.676209 (E_RNA) where: Base-Base interactions energy: -90.595 where: short stacking energy: -84.782 Base-Backbone interact. energy: 0.400 local terms energy: -87.480604 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -18.372 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: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -168.747862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.747862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.747862 (E_RNA) where: Base-Base interactions energy: -77.137 where: short stacking energy: -76.021 Base-Backbone interact. energy: -0.110 local terms energy: -91.501249 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -14.604 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: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -158.081380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.081380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.081380 (E_RNA) where: Base-Base interactions energy: -69.244 where: short stacking energy: -64.742 Base-Backbone interact. energy: -0.057 local terms energy: -88.780891 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -13.565 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: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -137.396114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.396114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.396114 (E_RNA) where: Base-Base interactions energy: -70.009 where: short stacking energy: -68.095 Base-Backbone interact. energy: -0.201 local terms energy: -67.185695 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -6.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -131.788371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.788371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.788371 (E_RNA) where: Base-Base interactions energy: -50.360 where: short stacking energy: -50.360 Base-Backbone interact. energy: -0.501 local terms energy: -80.927466 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -7.003 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: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -159.931761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.931761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.931761 (E_RNA) where: Base-Base interactions energy: -76.458 where: short stacking energy: -75.621 Base-Backbone interact. energy: -0.170 local terms energy: -83.303376 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -9.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -109.292361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.292361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.292361 (E_RNA) where: Base-Base interactions energy: -46.795 where: short stacking energy: -43.596 Base-Backbone interact. energy: -0.632 local terms energy: -61.865671 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: 0.447 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: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -234.198187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.198187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.198187 (E_RNA) where: Base-Base interactions energy: -129.375 where: short stacking energy: -106.644 Base-Backbone interact. energy: -2.280 local terms energy: -102.543479 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -210.386871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.386871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.386871 (E_RNA) where: Base-Base interactions energy: -104.201 where: short stacking energy: -99.417 Base-Backbone interact. energy: -0.834 local terms energy: -105.351605 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -192.484584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.484584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.484584 (E_RNA) where: Base-Base interactions energy: -89.591 where: short stacking energy: -89.384 Base-Backbone interact. energy: -0.343 local terms energy: -102.550072 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -16.551 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: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -195.571317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.571317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.571317 (E_RNA) where: Base-Base interactions energy: -95.101 where: short stacking energy: -95.101 Base-Backbone interact. energy: -0.044 local terms energy: -100.426517 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -13.379 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: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -174.426237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.426237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.426237 (E_RNA) where: Base-Base interactions energy: -77.107 where: short stacking energy: -76.475 Base-Backbone interact. energy: -0.126 local terms energy: -97.193205 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -154.490080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.490080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.490080 (E_RNA) where: Base-Base interactions energy: -68.189 where: short stacking energy: -66.666 Base-Backbone interact. energy: -0.059 local terms energy: -86.241848 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -7.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -150.608638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.608638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.608638 (E_RNA) where: Base-Base interactions energy: -70.885 where: short stacking energy: -70.033 Base-Backbone interact. energy: -0.078 local terms energy: -79.645547 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -139.430872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.430872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.430872 (E_RNA) where: Base-Base interactions energy: -65.636 where: short stacking energy: -63.607 Base-Backbone interact. energy: 1.907 local terms energy: -75.702175 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -10.784 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: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -123.100088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.100088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.100088 (E_RNA) where: Base-Base interactions energy: -55.757 where: short stacking energy: -55.757 Base-Backbone interact. energy: 0.562 local terms energy: -67.904984 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -7.420 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: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -114.727172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.727172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.727172 (E_RNA) where: Base-Base interactions energy: -48.578 where: short stacking energy: -44.753 Base-Backbone interact. energy: -0.133 local terms energy: -66.015955 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -3.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -224.176295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.176295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.176295 (E_RNA) where: Base-Base interactions energy: -115.793 where: short stacking energy: -115.793 Base-Backbone interact. energy: -0.031 local terms energy: -108.353257 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -231.512904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.512904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.512904 (E_RNA) where: Base-Base interactions energy: -128.243 where: short stacking energy: -111.708 Base-Backbone interact. energy: -2.816 local terms energy: -100.453187 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -194.687987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.687987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.687987 (E_RNA) where: Base-Base interactions energy: -100.282 where: short stacking energy: -99.335 Base-Backbone interact. energy: -0.050 local terms energy: -94.355910 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -174.536161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.536161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.536161 (E_RNA) where: Base-Base interactions energy: -85.460 where: short stacking energy: -85.414 Base-Backbone interact. energy: 0.776 local terms energy: -89.852204 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -191.302494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.302494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.302494 (E_RNA) where: Base-Base interactions energy: -99.071 where: short stacking energy: -92.999 Base-Backbone interact. energy: -0.212 local terms energy: -92.020063 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -161.055509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.055509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.055509 (E_RNA) where: Base-Base interactions energy: -79.079 where: short stacking energy: -74.720 Base-Backbone interact. energy: -0.171 local terms energy: -81.805057 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -10.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -140.817281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.817281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.817281 (E_RNA) where: Base-Base interactions energy: -61.099 where: short stacking energy: -59.424 Base-Backbone interact. energy: -0.537 local terms energy: -79.181691 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -151.191165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.191165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.191165 (E_RNA) where: Base-Base interactions energy: -71.495 where: short stacking energy: -70.675 Base-Backbone interact. energy: -0.544 local terms energy: -79.152071 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -114.465934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.465934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.465934 (E_RNA) where: Base-Base interactions energy: -40.873 where: short stacking energy: -32.129 Base-Backbone interact. energy: -0.781 local terms energy: -72.812288 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -14.347 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: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -110.728709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.728709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.728709 (E_RNA) where: Base-Base interactions energy: -46.549 where: short stacking energy: -44.149 Base-Backbone interact. energy: -0.751 local terms energy: -63.427986 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: 1.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -232.772344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.772344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.772344 (E_RNA) where: Base-Base interactions energy: -112.823 where: short stacking energy: -104.499 Base-Backbone interact. energy: -0.369 local terms energy: -119.580623 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -28.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -234.398273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.398273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.398273 (E_RNA) where: Base-Base interactions energy: -128.558 where: short stacking energy: -112.554 Base-Backbone interact. energy: -0.805 local terms energy: -105.035912 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -184.949350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.949350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.949350 (E_RNA) where: Base-Base interactions energy: -90.745 where: short stacking energy: -89.871 Base-Backbone interact. energy: -0.302 local terms energy: -93.902174 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -11.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -177.633992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.633992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.633992 (E_RNA) where: Base-Base interactions energy: -89.661 where: short stacking energy: -88.065 Base-Backbone interact. energy: -0.103 local terms energy: -87.869599 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -16.344 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: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -186.437379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.437379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.437379 (E_RNA) where: Base-Base interactions energy: -86.473 where: short stacking energy: -85.290 Base-Backbone interact. energy: 0.440 local terms energy: -100.404134 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -158.034511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.034511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.034511 (E_RNA) where: Base-Base interactions energy: -67.178 where: short stacking energy: -67.178 Base-Backbone interact. energy: -0.179 local terms energy: -90.678167 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -15.046 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: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -167.548280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.548280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.548280 (E_RNA) where: Base-Base interactions energy: -77.931 where: short stacking energy: -77.633 Base-Backbone interact. energy: 0.783 local terms energy: -90.400194 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -136.490053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.490053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.490053 (E_RNA) where: Base-Base interactions energy: -54.858 where: short stacking energy: -53.266 Base-Backbone interact. energy: -0.133 local terms energy: -81.499462 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -10.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -132.507637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.507637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.507637 (E_RNA) where: Base-Base interactions energy: -55.898 where: short stacking energy: -50.472 Base-Backbone interact. energy: -0.753 local terms energy: -75.856433 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -113.805591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.805591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.805591 (E_RNA) where: Base-Base interactions energy: -48.002 where: short stacking energy: -47.728 Base-Backbone interact. energy: -0.227 local terms energy: -65.576567 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -231.719226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.719226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.719226 (E_RNA) where: Base-Base interactions energy: -124.698 where: short stacking energy: -103.706 Base-Backbone interact. energy: -0.911 local terms energy: -106.109711 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -23.969 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: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -224.171648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.171648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.171648 (E_RNA) where: Base-Base interactions energy: -118.663 where: short stacking energy: -107.681 Base-Backbone interact. energy: 0.123 local terms energy: -105.631360 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -198.315336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.315336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.315336 (E_RNA) where: Base-Base interactions energy: -96.997 where: short stacking energy: -95.679 Base-Backbone interact. energy: 0.735 local terms energy: -102.054017 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -16.280 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: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -187.242843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.242843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.242843 (E_RNA) where: Base-Base interactions energy: -86.077 where: short stacking energy: -86.077 Base-Backbone interact. energy: -0.177 local terms energy: -100.989201 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -170.846421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.846421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.846421 (E_RNA) where: Base-Base interactions energy: -84.871 where: short stacking energy: -81.979 Base-Backbone interact. energy: -0.353 local terms energy: -85.621977 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -11.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -156.763187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.763187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.763187 (E_RNA) where: Base-Base interactions energy: -68.990 where: short stacking energy: -67.416 Base-Backbone interact. energy: -0.134 local terms energy: -87.639162 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -14.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -138.958097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.958097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.958097 (E_RNA) where: Base-Base interactions energy: -58.684 where: short stacking energy: -58.684 Base-Backbone interact. energy: -0.478 local terms energy: -79.795707 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -136.540215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.540215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.540215 (E_RNA) where: Base-Base interactions energy: -64.675 where: short stacking energy: -64.849 Base-Backbone interact. energy: -0.029 local terms energy: -71.835467 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -4.987 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: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -134.232725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.232725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.232725 (E_RNA) where: Base-Base interactions energy: -59.901 where: short stacking energy: -58.958 Base-Backbone interact. energy: -0.187 local terms energy: -74.145178 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -10.166 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: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -106.784562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.784562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.784562 (E_RNA) where: Base-Base interactions energy: -49.122 where: short stacking energy: -49.322 Base-Backbone interact. energy: -0.278 local terms energy: -57.384392 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -0.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -238.744671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.744671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.744671 (E_RNA) where: Base-Base interactions energy: -126.066 where: short stacking energy: -115.435 Base-Backbone interact. energy: -0.405 local terms energy: -112.273987 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -26.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -197.338788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.338788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.338788 (E_RNA) where: Base-Base interactions energy: -97.822 where: short stacking energy: -97.822 Base-Backbone interact. energy: 0.153 local terms energy: -99.669449 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -17.004 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: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -191.786666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.786666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.786666 (E_RNA) where: Base-Base interactions energy: -89.884 where: short stacking energy: -89.884 Base-Backbone interact. energy: -0.044 local terms energy: -101.857884 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -15.509 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: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -199.407924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.407924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.407924 (E_RNA) where: Base-Base interactions energy: -96.627 where: short stacking energy: -94.910 Base-Backbone interact. energy: -0.108 local terms energy: -102.672273 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -162.069574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.069574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.069574 (E_RNA) where: Base-Base interactions energy: -67.679 where: short stacking energy: -67.679 Base-Backbone interact. energy: -0.023 local terms energy: -94.367850 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -147.566777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.566777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.566777 (E_RNA) where: Base-Base interactions energy: -68.236 where: short stacking energy: -67.290 Base-Backbone interact. energy: -0.266 local terms energy: -79.065032 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -140.236046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.236046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.236046 (E_RNA) where: Base-Base interactions energy: -66.071 where: short stacking energy: -60.964 Base-Backbone interact. energy: 6.182 local terms energy: -80.347573 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -9.839 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: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -146.739447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.739447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.739447 (E_RNA) where: Base-Base interactions energy: -66.739 where: short stacking energy: -56.606 Base-Backbone interact. energy: -0.216 local terms energy: -79.784730 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -10.780 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: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -158.519897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.519897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.519897 (E_RNA) where: Base-Base interactions energy: -78.067 where: short stacking energy: -76.898 Base-Backbone interact. energy: -0.044 local terms energy: -80.408798 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -10.455 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: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -116.873243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.873243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.873243 (E_RNA) where: Base-Base interactions energy: -43.470 where: short stacking energy: -38.193 Base-Backbone interact. energy: -0.456 local terms energy: -72.947402 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -215.890800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.890800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.890800 (E_RNA) where: Base-Base interactions energy: -111.003 where: short stacking energy: -95.243 Base-Backbone interact. energy: -0.015 local terms energy: -104.873056 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -224.641917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.641917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.641917 (E_RNA) where: Base-Base interactions energy: -113.350 where: short stacking energy: -105.483 Base-Backbone interact. energy: -0.037 local terms energy: -111.254834 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -205.354368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.354368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.354368 (E_RNA) where: Base-Base interactions energy: -101.883 where: short stacking energy: -101.638 Base-Backbone interact. energy: 1.038 local terms energy: -104.509937 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -183.219545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.219545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.219545 (E_RNA) where: Base-Base interactions energy: -89.225 where: short stacking energy: -84.604 Base-Backbone interact. energy: -0.088 local terms energy: -93.906232 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -168.735588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.735588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.735588 (E_RNA) where: Base-Base interactions energy: -81.776 where: short stacking energy: -73.391 Base-Backbone interact. energy: 0.300 local terms energy: -87.259678 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -11.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -159.314442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.314442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.314442 (E_RNA) where: Base-Base interactions energy: -74.572 where: short stacking energy: -74.572 Base-Backbone interact. energy: -0.608 local terms energy: -84.134408 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -131.792578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.792578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.792578 (E_RNA) where: Base-Base interactions energy: -48.258 where: short stacking energy: -46.002 Base-Backbone interact. energy: -1.240 local terms energy: -82.294760 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -133.617188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.617188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.617188 (E_RNA) where: Base-Base interactions energy: -56.846 where: short stacking energy: -56.828 Base-Backbone interact. energy: 2.876 local terms energy: -79.647365 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -4.739 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: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -139.458925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.458925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.458925 (E_RNA) where: Base-Base interactions energy: -62.360 where: short stacking energy: -64.489 Base-Backbone interact. energy: -0.397 local terms energy: -76.702692 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -116.525212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.525212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.525212 (E_RNA) where: Base-Base interactions energy: -54.587 where: short stacking energy: -51.638 Base-Backbone interact. energy: -0.084 local terms energy: -61.854674 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -8.237 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: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -214.942004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.942004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.942004 (E_RNA) where: Base-Base interactions energy: -109.599 where: short stacking energy: -103.953 Base-Backbone interact. energy: -0.358 local terms energy: -104.985133 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -20.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -229.695657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.695657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.695657 (E_RNA) where: Base-Base interactions energy: -115.599 where: short stacking energy: -115.599 Base-Backbone interact. energy: -1.178 local terms energy: -112.919283 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -26.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -198.640053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.640053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.640053 (E_RNA) where: Base-Base interactions energy: -93.348 where: short stacking energy: -90.812 Base-Backbone interact. energy: -0.630 local terms energy: -104.662031 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -21.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -186.526117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.526117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.526117 (E_RNA) where: Base-Base interactions energy: -94.608 where: short stacking energy: -94.608 Base-Backbone interact. energy: 1.439 local terms energy: -93.356941 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -20.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -170.133602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.133602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.133602 (E_RNA) where: Base-Base interactions energy: -77.679 where: short stacking energy: -77.679 Base-Backbone interact. energy: -0.057 local terms energy: -92.397711 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -12.526 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: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -158.825593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.825593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.825593 (E_RNA) where: Base-Base interactions energy: -76.227 where: short stacking energy: -73.501 Base-Backbone interact. energy: -0.154 local terms energy: -82.444592 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -12.287 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: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -162.200713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.200713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.200713 (E_RNA) where: Base-Base interactions energy: -75.111 where: short stacking energy: -73.721 Base-Backbone interact. energy: -0.287 local terms energy: -86.802434 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -5.182 tors. eta vs tors. theta energy: -16.321 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: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -149.712913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.712913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.712913 (E_RNA) where: Base-Base interactions energy: -67.425 where: short stacking energy: -66.506 Base-Backbone interact. energy: -0.010 local terms energy: -82.278250 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -12.044 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: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -126.990829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.990829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.990829 (E_RNA) where: Base-Base interactions energy: -54.626 where: short stacking energy: -54.546 Base-Backbone interact. energy: -0.212 local terms energy: -72.152893 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -10.296 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: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -120.976163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.976163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.976163 (E_RNA) where: Base-Base interactions energy: -57.758 where: short stacking energy: -52.242 Base-Backbone interact. energy: -0.378 local terms energy: -62.840592 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -4.773 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -235.623259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.623259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.623259 (E_RNA) where: Base-Base interactions energy: -123.637 where: short stacking energy: -110.300 Base-Backbone interact. energy: -0.817 local terms energy: -111.169517 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -208.472711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.472711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.472711 (E_RNA) where: Base-Base interactions energy: -109.839 where: short stacking energy: -106.888 Base-Backbone interact. energy: -0.093 local terms energy: -98.540983 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -10.491 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: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -194.509924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.509924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.509924 (E_RNA) where: Base-Base interactions energy: -96.960 where: short stacking energy: -96.254 Base-Backbone interact. energy: -0.191 local terms energy: -97.358707 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -179.577030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.577030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.577030 (E_RNA) where: Base-Base interactions energy: -83.213 where: short stacking energy: -81.566 Base-Backbone interact. energy: -0.422 local terms energy: -95.942799 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -174.642631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.642631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.642631 (E_RNA) where: Base-Base interactions energy: -81.092 where: short stacking energy: -79.793 Base-Backbone interact. energy: 0.458 local terms energy: -94.008923 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -10.433 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: 74 Temperature: 1.150000 Total energy: -157.817911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.817911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.817911 (E_RNA) where: Base-Base interactions energy: -76.276 where: short stacking energy: -75.647 Base-Backbone interact. energy: -0.431 local terms energy: -81.110784 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -150.645174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.645174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.645174 (E_RNA) where: Base-Base interactions energy: -67.731 where: short stacking energy: -67.411 Base-Backbone interact. energy: -0.255 local terms energy: -82.659254 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -15.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -127.220887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.220887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.220887 (E_RNA) where: Base-Base interactions energy: -45.873 where: short stacking energy: -45.269 Base-Backbone interact. energy: -1.043 local terms energy: -80.304906 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -13.013 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: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -123.582125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.582125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.582125 (E_RNA) where: Base-Base interactions energy: -58.178 where: short stacking energy: -53.686 Base-Backbone interact. energy: -0.313 local terms energy: -65.091782 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -4.039 tors. eta vs tors. theta energy: -2.097 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: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -123.906834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.906834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.906834 (E_RNA) where: Base-Base interactions energy: -52.392 where: short stacking energy: -52.392 Base-Backbone interact. energy: -0.506 local terms energy: -71.008483 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -242.772155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.772155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.772155 (E_RNA) where: Base-Base interactions energy: -125.273 where: short stacking energy: -125.273 Base-Backbone interact. energy: -0.257 local terms energy: -117.241896 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -204.214990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.214990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.214990 (E_RNA) where: Base-Base interactions energy: -96.937 where: short stacking energy: -90.969 Base-Backbone interact. energy: -0.081 local terms energy: -107.196370 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -202.380214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.380214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.380214 (E_RNA) where: Base-Base interactions energy: -98.828 where: short stacking energy: -90.121 Base-Backbone interact. energy: -0.570 local terms energy: -102.981824 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -17.819 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: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -186.748386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.748386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.748386 (E_RNA) where: Base-Base interactions energy: -94.724 where: short stacking energy: -88.392 Base-Backbone interact. energy: -0.117 local terms energy: -91.907456 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -15.504 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: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -176.424599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.424599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.424599 (E_RNA) where: Base-Base interactions energy: -89.726 where: short stacking energy: -78.664 Base-Backbone interact. energy: -0.662 local terms energy: -86.036562 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -160.699426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.699426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.699426 (E_RNA) where: Base-Base interactions energy: -75.278 where: short stacking energy: -75.278 Base-Backbone interact. energy: -0.339 local terms energy: -85.082363 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -7.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -170.530422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.530422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.530422 (E_RNA) where: Base-Base interactions energy: -72.305 where: short stacking energy: -72.305 Base-Backbone interact. energy: -0.132 local terms energy: -98.093235 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -164.940810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.940810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.940810 (E_RNA) where: Base-Base interactions energy: -84.835 where: short stacking energy: -75.428 Base-Backbone interact. energy: -0.096 local terms energy: -80.009949 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -4.674 tors. eta vs tors. theta energy: -14.478 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: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -124.027870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.027870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.027870 (E_RNA) where: Base-Base interactions energy: -53.501 where: short stacking energy: -52.929 Base-Backbone interact. energy: -0.599 local terms energy: -69.927799 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -3.109 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: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -118.955408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.955408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.955408 (E_RNA) where: Base-Base interactions energy: -47.912 where: short stacking energy: -46.365 Base-Backbone interact. energy: -0.213 local terms energy: -70.830479 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -7.824 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: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -233.133423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.133423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.133423 (E_RNA) where: Base-Base interactions energy: -112.161 where: short stacking energy: -112.161 Base-Backbone interact. energy: -0.008 local terms energy: -120.964529 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -213.171498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.171498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.171498 (E_RNA) where: Base-Base interactions energy: -112.581 where: short stacking energy: -97.485 Base-Backbone interact. energy: -0.292 local terms energy: -100.299399 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -18.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -207.790195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.790195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.790195 (E_RNA) where: Base-Base interactions energy: -109.116 where: short stacking energy: -100.825 Base-Backbone interact. energy: -0.292 local terms energy: -98.382177 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -14.854 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: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -186.584469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.584469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.584469 (E_RNA) where: Base-Base interactions energy: -87.510 where: short stacking energy: -85.398 Base-Backbone interact. energy: -0.199 local terms energy: -98.875168 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -177.375695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.375695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.375695 (E_RNA) where: Base-Base interactions energy: -87.858 where: short stacking energy: -81.236 Base-Backbone interact. energy: -1.624 local terms energy: -87.893364 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -14.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -153.378005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.378005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.378005 (E_RNA) where: Base-Base interactions energy: -67.410 where: short stacking energy: -60.686 Base-Backbone interact. energy: -0.668 local terms energy: -85.300862 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -7.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -154.683586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.683586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.683586 (E_RNA) where: Base-Base interactions energy: -72.412 where: short stacking energy: -69.787 Base-Backbone interact. energy: -1.369 local terms energy: -80.902414 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: -14.100 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: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -129.304388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.304388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.304388 (E_RNA) where: Base-Base interactions energy: -49.642 where: short stacking energy: -49.642 Base-Backbone interact. energy: -0.404 local terms energy: -79.258564 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -5.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -126.300750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.300750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.300750 (E_RNA) where: Base-Base interactions energy: -52.329 where: short stacking energy: -50.040 Base-Backbone interact. energy: -0.209 local terms energy: -73.762847 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -120.804142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.804142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.804142 (E_RNA) where: Base-Base interactions energy: -47.065 where: short stacking energy: -47.065 Base-Backbone interact. energy: 0.553 local terms energy: -74.291363 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -7.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -228.580941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.580941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.580941 (E_RNA) where: Base-Base interactions energy: -120.916 where: short stacking energy: -114.209 Base-Backbone interact. energy: -0.394 local terms energy: -107.271093 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -27.639 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: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -213.071572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.071572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.071572 (E_RNA) where: Base-Base interactions energy: -107.169 where: short stacking energy: -107.169 Base-Backbone interact. energy: -0.140 local terms energy: -105.762572 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -204.747388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.747388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.747388 (E_RNA) where: Base-Base interactions energy: -106.346 where: short stacking energy: -97.891 Base-Backbone interact. energy: -0.696 local terms energy: -97.705912 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -14.657 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: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -180.374062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.374062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.374062 (E_RNA) where: Base-Base interactions energy: -92.417 where: short stacking energy: -90.898 Base-Backbone interact. energy: 0.103 local terms energy: -88.060382 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -15.715 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: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -179.141339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.141339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.141339 (E_RNA) where: Base-Base interactions energy: -86.785 where: short stacking energy: -76.713 Base-Backbone interact. energy: -0.477 local terms energy: -91.878919 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -14.881 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: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -166.477867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.477867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.477867 (E_RNA) where: Base-Base interactions energy: -80.613 where: short stacking energy: -80.613 Base-Backbone interact. energy: -0.107 local terms energy: -85.757768 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -10.847 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: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -143.615944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.615944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.615944 (E_RNA) where: Base-Base interactions energy: -60.689 where: short stacking energy: -59.814 Base-Backbone interact. energy: -0.916 local terms energy: -82.011115 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -7.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -131.691987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.691987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.691987 (E_RNA) where: Base-Base interactions energy: -50.706 where: short stacking energy: -50.523 Base-Backbone interact. energy: 1.771 local terms energy: -82.757168 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -150.417099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.417099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.417099 (E_RNA) where: Base-Base interactions energy: -71.057 where: short stacking energy: -71.057 Base-Backbone interact. energy: -0.582 local terms energy: -78.778620 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -9.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -110.154897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.154897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.154897 (E_RNA) where: Base-Base interactions energy: -42.147 where: short stacking energy: -38.392 Base-Backbone interact. energy: -0.446 local terms energy: -67.562085 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -7.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -233.735157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.735157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.735157 (E_RNA) where: Base-Base interactions energy: -119.614 where: short stacking energy: -115.542 Base-Backbone interact. energy: -0.347 local terms energy: -113.774204 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -194.081872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.081872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.081872 (E_RNA) where: Base-Base interactions energy: -99.635 where: short stacking energy: -94.238 Base-Backbone interact. energy: -1.323 local terms energy: -93.123855 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -197.650063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.650063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.650063 (E_RNA) where: Base-Base interactions energy: -91.113 where: short stacking energy: -90.871 Base-Backbone interact. energy: -0.045 local terms energy: -106.491965 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -186.763288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.763288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.763288 (E_RNA) where: Base-Base interactions energy: -88.177 where: short stacking energy: -88.177 Base-Backbone interact. energy: -0.049 local terms energy: -98.537644 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -12.177 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: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -184.287205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.287205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.287205 (E_RNA) where: Base-Base interactions energy: -104.084 where: short stacking energy: -90.620 Base-Backbone interact. energy: -0.317 local terms energy: -79.886340 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -9.064 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -20.225 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: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -157.724312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.724312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.724312 (E_RNA) where: Base-Base interactions energy: -75.257 where: short stacking energy: -67.631 Base-Backbone interact. energy: -0.545 local terms energy: -81.922412 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -150.718476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.718476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.718476 (E_RNA) where: Base-Base interactions energy: -76.409 where: short stacking energy: -63.233 Base-Backbone interact. energy: -0.441 local terms energy: -73.868385 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -9.165 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: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -126.502785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.502785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.502785 (E_RNA) where: Base-Base interactions energy: -56.263 where: short stacking energy: -49.860 Base-Backbone interact. energy: 1.700 local terms energy: -71.939656 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: 1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -137.772089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.772089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.772089 (E_RNA) where: Base-Base interactions energy: -63.670 where: short stacking energy: -59.050 Base-Backbone interact. energy: -0.247 local terms energy: -73.854402 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -4.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -112.932242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.932242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.932242 (E_RNA) where: Base-Base interactions energy: -45.286 where: short stacking energy: -43.234 Base-Backbone interact. energy: 0.573 local terms energy: -68.219241 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -15.306 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: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -245.836537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.836537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.836537 (E_RNA) where: Base-Base interactions energy: -128.373 where: short stacking energy: -107.742 Base-Backbone interact. energy: -0.325 local terms energy: -117.138575 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -27.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -196.431628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.431628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.431628 (E_RNA) where: Base-Base interactions energy: -96.757 where: short stacking energy: -96.757 Base-Backbone interact. energy: -0.142 local terms energy: -99.532106 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -18.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -190.190736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.190736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.190736 (E_RNA) where: Base-Base interactions energy: -96.718 where: short stacking energy: -96.718 Base-Backbone interact. energy: -0.257 local terms energy: -93.216035 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -16.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -170.500400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.500400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.500400 (E_RNA) where: Base-Base interactions energy: -74.035 where: short stacking energy: -74.035 Base-Backbone interact. energy: -0.063 local terms energy: -96.402785 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -16.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -173.580672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.580672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.580672 (E_RNA) where: Base-Base interactions energy: -77.690 where: short stacking energy: -71.117 Base-Backbone interact. energy: -0.234 local terms energy: -95.655989 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -11.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -159.122519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.122519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.122519 (E_RNA) where: Base-Base interactions energy: -72.117 where: short stacking energy: -65.972 Base-Backbone interact. energy: -0.754 local terms energy: -86.252038 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -15.153 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: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -140.011152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.011152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.011152 (E_RNA) where: Base-Base interactions energy: -55.147 where: short stacking energy: -51.316 Base-Backbone interact. energy: 0.837 local terms energy: -85.701714 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -150.080689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.080689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.080689 (E_RNA) where: Base-Base interactions energy: -79.204 where: short stacking energy: -74.419 Base-Backbone interact. energy: -0.015 local terms energy: -70.861454 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -7.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -132.357520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.357520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.357520 (E_RNA) where: Base-Base interactions energy: -61.522 where: short stacking energy: -58.720 Base-Backbone interact. energy: -0.074 local terms energy: -70.761258 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -7.991 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: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -114.696589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.696589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.696589 (E_RNA) where: Base-Base interactions energy: -50.153 where: short stacking energy: -50.153 Base-Backbone interact. energy: -0.369 local terms energy: -64.174046 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: 0.850 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: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -236.040351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.040351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.040351 (E_RNA) where: Base-Base interactions energy: -117.220 where: short stacking energy: -113.062 Base-Backbone interact. energy: -0.064 local terms energy: -118.756523 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -235.478082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.478082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.478082 (E_RNA) where: Base-Base interactions energy: -128.095 where: short stacking energy: -108.068 Base-Backbone interact. energy: -0.350 local terms energy: -107.032638 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -26.444 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: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -211.944223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.944223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.944223 (E_RNA) where: Base-Base interactions energy: -112.938 where: short stacking energy: -111.622 Base-Backbone interact. energy: -0.003 local terms energy: -99.003224 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -199.293521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.293521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.293521 (E_RNA) where: Base-Base interactions energy: -104.903 where: short stacking energy: -100.124 Base-Backbone interact. energy: -0.457 local terms energy: -93.933460 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -11.463 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: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -176.816801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.816801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.816801 (E_RNA) where: Base-Base interactions energy: -87.550 where: short stacking energy: -87.550 Base-Backbone interact. energy: -0.066 local terms energy: -89.201023 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -14.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -155.799669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.799669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.799669 (E_RNA) where: Base-Base interactions energy: -76.353 where: short stacking energy: -72.927 Base-Backbone interact. energy: -0.600 local terms energy: -78.847021 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -17.173 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: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -156.056557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.056557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.056557 (E_RNA) where: Base-Base interactions energy: -69.268 where: short stacking energy: -62.805 Base-Backbone interact. energy: -0.203 local terms energy: -86.585752 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -7.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -129.081350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.081350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.081350 (E_RNA) where: Base-Base interactions energy: -50.218 where: short stacking energy: -46.146 Base-Backbone interact. energy: -0.718 local terms energy: -78.145423 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -129.061179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.061179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.061179 (E_RNA) where: Base-Base interactions energy: -48.640 where: short stacking energy: -48.640 Base-Backbone interact. energy: -0.003 local terms energy: -80.417361 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -9.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -121.111488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.111488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.111488 (E_RNA) where: Base-Base interactions energy: -57.866 where: short stacking energy: -56.628 Base-Backbone interact. energy: -0.930 local terms energy: -62.315457 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -11.372 flat angles P-C4'-P energy: -4.480 tors. eta vs tors. theta energy: -10.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -227.717338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.717338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.717338 (E_RNA) where: Base-Base interactions energy: -121.391 where: short stacking energy: -119.038 Base-Backbone interact. energy: -0.615 local terms energy: -105.712278 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -246.469695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.469695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.469695 (E_RNA) where: Base-Base interactions energy: -136.519 where: short stacking energy: -122.513 Base-Backbone interact. energy: 1.248 local terms energy: -111.198548 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -28.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -226.314317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.314317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.314317 (E_RNA) where: Base-Base interactions energy: -108.781 where: short stacking energy: -108.781 Base-Backbone interact. energy: -0.004 local terms energy: -117.528448 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -181.259939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.259939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.259939 (E_RNA) where: Base-Base interactions energy: -92.804 where: short stacking energy: -92.804 Base-Backbone interact. energy: -0.020 local terms energy: -88.436633 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -19.637 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: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -186.878763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.878763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.878763 (E_RNA) where: Base-Base interactions energy: -100.154 where: short stacking energy: -98.629 Base-Backbone interact. energy: -0.107 local terms energy: -86.617759 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -170.476246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.476246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.476246 (E_RNA) where: Base-Base interactions energy: -75.291 where: short stacking energy: -73.238 Base-Backbone interact. energy: -0.116 local terms energy: -95.069518 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -153.802106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.802106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.802106 (E_RNA) where: Base-Base interactions energy: -68.799 where: short stacking energy: -68.185 Base-Backbone interact. energy: -0.079 local terms energy: -84.924110 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -13.178 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: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -140.064044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.064044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.064044 (E_RNA) where: Base-Base interactions energy: -61.811 where: short stacking energy: -59.311 Base-Backbone interact. energy: -0.578 local terms energy: -77.675167 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -8.802 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: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -124.761283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.761283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.761283 (E_RNA) where: Base-Base interactions energy: -54.124 where: short stacking energy: -51.631 Base-Backbone interact. energy: -0.148 local terms energy: -70.489570 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -113.397168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.397168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.397168 (E_RNA) where: Base-Base interactions energy: -46.712 where: short stacking energy: -46.420 Base-Backbone interact. energy: 0.094 local terms energy: -66.779250 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -1.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -249.132627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.132627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.132627 (E_RNA) where: Base-Base interactions energy: -133.517 where: short stacking energy: -102.432 Base-Backbone interact. energy: -1.077 local terms energy: -114.539047 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -25.307 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: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -237.544437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.544437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.544437 (E_RNA) where: Base-Base interactions energy: -123.158 where: short stacking energy: -116.518 Base-Backbone interact. energy: -1.237 local terms energy: -113.148950 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -222.942442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.942442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.942442 (E_RNA) where: Base-Base interactions energy: -120.152 where: short stacking energy: -120.152 Base-Backbone interact. energy: -0.041 local terms energy: -102.750102 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -177.932101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.932101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.932101 (E_RNA) where: Base-Base interactions energy: -87.083 where: short stacking energy: -74.086 Base-Backbone interact. energy: -0.314 local terms energy: -90.534922 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -174.174545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.174545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.174545 (E_RNA) where: Base-Base interactions energy: -77.244 where: short stacking energy: -75.029 Base-Backbone interact. energy: -0.095 local terms energy: -96.835212 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -18.100 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: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -158.733010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.733010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.733010 (E_RNA) where: Base-Base interactions energy: -69.994 where: short stacking energy: -63.125 Base-Backbone interact. energy: -0.607 local terms energy: -88.131676 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -7.778 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: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -162.819728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.819728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.819728 (E_RNA) where: Base-Base interactions energy: -76.458 where: short stacking energy: -76.458 Base-Backbone interact. energy: -0.006 local terms energy: -86.355705 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -18.322 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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -140.482649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.482649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.482649 (E_RNA) where: Base-Base interactions energy: -57.854 where: short stacking energy: -57.554 Base-Backbone interact. energy: -0.064 local terms energy: -82.564611 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -11.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -112.639673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.639673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.639673 (E_RNA) where: Base-Base interactions energy: -48.523 where: short stacking energy: -47.490 Base-Backbone interact. energy: -0.637 local terms energy: -63.479169 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -4.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -126.834500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.834500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.834500 (E_RNA) where: Base-Base interactions energy: -48.634 where: short stacking energy: -44.020 Base-Backbone interact. energy: 0.956 local terms energy: -79.155799 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -15.824 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: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -256.545434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.545434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.545434 (E_RNA) where: Base-Base interactions energy: -135.440 where: short stacking energy: -115.681 Base-Backbone interact. energy: -1.171 local terms energy: -119.934894 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -232.629939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.629939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.629939 (E_RNA) where: Base-Base interactions energy: -113.252 where: short stacking energy: -104.220 Base-Backbone interact. energy: -0.270 local terms energy: -119.107777 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -221.968122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.968122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.968122 (E_RNA) where: Base-Base interactions energy: -124.441 where: short stacking energy: -117.484 Base-Backbone interact. energy: -0.262 local terms energy: -97.264792 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: -29.803 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: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -177.164988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.164988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.164988 (E_RNA) where: Base-Base interactions energy: -86.590 where: short stacking energy: -79.719 Base-Backbone interact. energy: 0.164 local terms energy: -90.738715 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -16.605 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: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -174.272136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.272136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.272136 (E_RNA) where: Base-Base interactions energy: -93.825 where: short stacking energy: -91.859 Base-Backbone interact. energy: -0.149 local terms energy: -80.298189 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -11.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -162.462735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.462735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.462735 (E_RNA) where: Base-Base interactions energy: -78.034 where: short stacking energy: -72.293 Base-Backbone interact. energy: -0.084 local terms energy: -84.345046 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -13.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -142.578583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.578583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.578583 (E_RNA) where: Base-Base interactions energy: -67.149 where: short stacking energy: -64.479 Base-Backbone interact. energy: -0.336 local terms energy: -75.092850 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -8.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -132.550448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.550448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.550448 (E_RNA) where: Base-Base interactions energy: -49.145 where: short stacking energy: -47.969 Base-Backbone interact. energy: -0.270 local terms energy: -83.135628 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -12.492 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: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -114.637254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.637254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.637254 (E_RNA) where: Base-Base interactions energy: -45.575 where: short stacking energy: -45.575 Base-Backbone interact. energy: -0.273 local terms energy: -68.788959 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -114.318397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.318397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.318397 (E_RNA) where: Base-Base interactions energy: -54.191 where: short stacking energy: -49.462 Base-Backbone interact. energy: 0.198 local terms energy: -60.325613 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -7.010 flat angles P-C4'-P energy: -11.455 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: 84 Temperature: 0.900000 Total energy: -245.073568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.073568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.073568 (E_RNA) where: Base-Base interactions energy: -138.051 where: short stacking energy: -113.253 Base-Backbone interact. energy: -0.849 local terms energy: -106.173474 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -234.906829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.906829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.906829 (E_RNA) where: Base-Base interactions energy: -119.891 where: short stacking energy: -113.139 Base-Backbone interact. energy: -0.060 local terms energy: -114.955756 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -31.035 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: 84 Temperature: 1.000000 Total energy: -227.454238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.454238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.454238 (E_RNA) where: Base-Base interactions energy: -110.344 where: short stacking energy: -100.613 Base-Backbone interact. energy: -0.873 local terms energy: -116.237292 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -26.378 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: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -177.529135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.529135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.529135 (E_RNA) where: Base-Base interactions energy: -84.463 where: short stacking energy: -83.240 Base-Backbone interact. energy: 0.799 local terms energy: -93.864761 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -14.658 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: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -165.264698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.264698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.264698 (E_RNA) where: Base-Base interactions energy: -82.746 where: short stacking energy: -82.249 Base-Backbone interact. energy: -0.124 local terms energy: -82.394237 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -158.319340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.319340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.319340 (E_RNA) where: Base-Base interactions energy: -70.477 where: short stacking energy: -63.409 Base-Backbone interact. energy: -0.249 local terms energy: -87.593627 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -11.149 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: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -143.119410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.119410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.119410 (E_RNA) where: Base-Base interactions energy: -62.583 where: short stacking energy: -62.327 Base-Backbone interact. energy: 0.830 local terms energy: -81.366216 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -9.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -132.305606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.305606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.305606 (E_RNA) where: Base-Base interactions energy: -46.766 where: short stacking energy: -46.753 Base-Backbone interact. energy: -0.200 local terms energy: -85.339846 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -10.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -121.392175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.392175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.392175 (E_RNA) where: Base-Base interactions energy: -55.151 where: short stacking energy: -51.032 Base-Backbone interact. energy: -0.152 local terms energy: -66.089625 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -11.658 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -14.348 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: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -122.748575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.748575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.748575 (E_RNA) where: Base-Base interactions energy: -52.629 where: short stacking energy: -51.704 Base-Backbone interact. energy: -0.289 local terms energy: -69.830319 where: bonds (distance) C4'-P energy: -10.937 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -9.302 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: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -263.109167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.109167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.109167 (E_RNA) where: Base-Base interactions energy: -150.058 where: short stacking energy: -121.094 Base-Backbone interact. energy: -0.984 local terms energy: -112.066785 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -212.570502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.570502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.570502 (E_RNA) where: Base-Base interactions energy: -107.922 where: short stacking energy: -98.236 Base-Backbone interact. energy: -0.726 local terms energy: -103.921839 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -190.635930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.635930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.635930 (E_RNA) where: Base-Base interactions energy: -99.690 where: short stacking energy: -96.332 Base-Backbone interact. energy: -0.051 local terms energy: -90.894329 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -192.068688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.068688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.068688 (E_RNA) where: Base-Base interactions energy: -99.527 where: short stacking energy: -99.527 Base-Backbone interact. energy: -0.059 local terms energy: -92.482068 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -168.914111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.914111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.914111 (E_RNA) where: Base-Base interactions energy: -80.181 where: short stacking energy: -80.175 Base-Backbone interact. energy: -0.117 local terms energy: -88.616878 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -11.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -156.349798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.349798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.349798 (E_RNA) where: Base-Base interactions energy: -79.942 where: short stacking energy: -76.176 Base-Backbone interact. energy: -0.257 local terms energy: -76.149914 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -153.066130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.066130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.066130 (E_RNA) where: Base-Base interactions energy: -69.210 where: short stacking energy: -69.210 Base-Backbone interact. energy: -0.147 local terms energy: -83.709217 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -11.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -141.700085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.700085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.700085 (E_RNA) where: Base-Base interactions energy: -56.884 where: short stacking energy: -56.425 Base-Backbone interact. energy: -0.153 local terms energy: -84.663634 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -5.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -137.247480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.247480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.247480 (E_RNA) where: Base-Base interactions energy: -63.398 where: short stacking energy: -60.135 Base-Backbone interact. energy: -0.094 local terms energy: -73.756282 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -7.637 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: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -136.310062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.310062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.310062 (E_RNA) where: Base-Base interactions energy: -63.643 where: short stacking energy: -61.044 Base-Backbone interact. energy: -0.424 local terms energy: -72.242754 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -6.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -263.627676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.627676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.627676 (E_RNA) where: Base-Base interactions energy: -141.143 where: short stacking energy: -118.114 Base-Backbone interact. energy: -1.722 local terms energy: -120.762865 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -212.541160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.541160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.541160 (E_RNA) where: Base-Base interactions energy: -105.165 where: short stacking energy: -105.165 Base-Backbone interact. energy: -0.032 local terms energy: -107.344017 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -195.633895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.633895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.633895 (E_RNA) where: Base-Base interactions energy: -96.174 where: short stacking energy: -94.503 Base-Backbone interact. energy: -0.014 local terms energy: -99.445813 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -184.261756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.261756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.261756 (E_RNA) where: Base-Base interactions energy: -102.036 where: short stacking energy: -95.294 Base-Backbone interact. energy: -0.070 local terms energy: -82.156328 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -176.755033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.755033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.755033 (E_RNA) where: Base-Base interactions energy: -81.864 where: short stacking energy: -81.684 Base-Backbone interact. energy: -0.108 local terms energy: -94.782741 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -167.835802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.835802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.835802 (E_RNA) where: Base-Base interactions energy: -76.307 where: short stacking energy: -75.799 Base-Backbone interact. energy: -0.177 local terms energy: -91.351567 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -15.113 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: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -157.029881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.029881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.029881 (E_RNA) where: Base-Base interactions energy: -79.510 where: short stacking energy: -77.779 Base-Backbone interact. energy: -0.139 local terms energy: -77.380747 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -9.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -148.658685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.658685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.658685 (E_RNA) where: Base-Base interactions energy: -71.020 where: short stacking energy: -68.558 Base-Backbone interact. energy: -0.041 local terms energy: -77.597819 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -13.324 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: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -114.102564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.102564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.102564 (E_RNA) where: Base-Base interactions energy: -37.591 where: short stacking energy: -37.591 Base-Backbone interact. energy: -0.363 local terms energy: -76.148334 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -2.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -110.868728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.868728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.868728 (E_RNA) where: Base-Base interactions energy: -48.205 where: short stacking energy: -48.205 Base-Backbone interact. energy: 0.583 local terms energy: -63.246592 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -9.499 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: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -250.493289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.493289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.493289 (E_RNA) where: Base-Base interactions energy: -141.449 where: short stacking energy: -111.930 Base-Backbone interact. energy: -0.663 local terms energy: -108.381539 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -223.145650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.145650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.145650 (E_RNA) where: Base-Base interactions energy: -113.708 where: short stacking energy: -110.467 Base-Backbone interact. energy: -0.041 local terms energy: -109.396686 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -206.850614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.850614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.850614 (E_RNA) where: Base-Base interactions energy: -101.138 where: short stacking energy: -101.138 Base-Backbone interact. energy: -0.046 local terms energy: -105.666612 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -17.102 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: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -182.029853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.029853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.029853 (E_RNA) where: Base-Base interactions energy: -85.917 where: short stacking energy: -77.815 Base-Backbone interact. energy: -0.019 local terms energy: -96.093878 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -175.022170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.022170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.022170 (E_RNA) where: Base-Base interactions energy: -82.501 where: short stacking energy: -82.501 Base-Backbone interact. energy: -0.045 local terms energy: -92.476293 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -154.423896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.423896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.423896 (E_RNA) where: Base-Base interactions energy: -74.289 where: short stacking energy: -74.289 Base-Backbone interact. energy: -0.267 local terms energy: -79.868146 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -11.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -152.419017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.419017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.419017 (E_RNA) where: Base-Base interactions energy: -76.252 where: short stacking energy: -64.584 Base-Backbone interact. energy: 1.404 local terms energy: -77.571775 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -3.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -119.326164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.326164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.326164 (E_RNA) where: Base-Base interactions energy: -56.656 where: short stacking energy: -56.656 Base-Backbone interact. energy: 0.930 local terms energy: -63.599254 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: 1.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -131.213613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.213613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.213613 (E_RNA) where: Base-Base interactions energy: -59.554 where: short stacking energy: -57.058 Base-Backbone interact. energy: -0.232 local terms energy: -71.427488 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -11.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -117.747371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.747371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.747371 (E_RNA) where: Base-Base interactions energy: -51.323 where: short stacking energy: -49.582 Base-Backbone interact. energy: -0.639 local terms energy: -65.785188 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -264.507620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.507620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.507620 (E_RNA) where: Base-Base interactions energy: -140.888 where: short stacking energy: -128.026 Base-Backbone interact. energy: 1.541 local terms energy: -125.161425 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -216.770177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.770177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.770177 (E_RNA) where: Base-Base interactions energy: -109.794 where: short stacking energy: -107.616 Base-Backbone interact. energy: -0.317 local terms energy: -106.658743 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -25.720 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: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -189.442546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.442546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.442546 (E_RNA) where: Base-Base interactions energy: -88.289 where: short stacking energy: -88.289 Base-Backbone interact. energy: -0.099 local terms energy: -101.054215 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -14.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -195.320543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.320543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.320543 (E_RNA) where: Base-Base interactions energy: -92.287 where: short stacking energy: -92.287 Base-Backbone interact. energy: -0.078 local terms energy: -102.955224 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -22.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -164.302051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.302051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.302051 (E_RNA) where: Base-Base interactions energy: -77.685 where: short stacking energy: -75.820 Base-Backbone interact. energy: -0.970 local terms energy: -85.646526 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -8.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -154.867685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.867685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.867685 (E_RNA) where: Base-Base interactions energy: -65.393 where: short stacking energy: -63.425 Base-Backbone interact. energy: -0.641 local terms energy: -88.834435 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -8.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -143.936455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.936455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.936455 (E_RNA) where: Base-Base interactions energy: -65.762 where: short stacking energy: -63.909 Base-Backbone interact. energy: 0.096 local terms energy: -78.269535 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -8.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -130.299257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.299257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.299257 (E_RNA) where: Base-Base interactions energy: -52.806 where: short stacking energy: -50.572 Base-Backbone interact. energy: -0.152 local terms energy: -77.341205 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -6.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -126.887719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.887719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.887719 (E_RNA) where: Base-Base interactions energy: -60.973 where: short stacking energy: -60.973 Base-Backbone interact. energy: -0.402 local terms energy: -65.512653 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -3.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -107.172194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.172194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.172194 (E_RNA) where: Base-Base interactions energy: -47.826 where: short stacking energy: -45.914 Base-Backbone interact. energy: 1.770 local terms energy: -61.116082 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -13.043 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: 89 Temperature: 0.900000 Total energy: -264.128242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.128242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.128242 (E_RNA) where: Base-Base interactions energy: -147.036 where: short stacking energy: -127.661 Base-Backbone interact. energy: -0.674 local terms energy: -116.418083 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -195.078773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.078773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.078773 (E_RNA) where: Base-Base interactions energy: -90.394 where: short stacking energy: -82.023 Base-Backbone interact. energy: -0.933 local terms energy: -103.751321 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -17.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -209.420033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.420033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.420033 (E_RNA) where: Base-Base interactions energy: -112.356 where: short stacking energy: -112.356 Base-Backbone interact. energy: -0.055 local terms energy: -97.009796 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -166.320806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.320806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.320806 (E_RNA) where: Base-Base interactions energy: -73.578 where: short stacking energy: -69.132 Base-Backbone interact. energy: -0.630 local terms energy: -92.112740 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -13.559 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: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -198.296081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.296081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.296081 (E_RNA) where: Base-Base interactions energy: -104.449 where: short stacking energy: -104.549 Base-Backbone interact. energy: -0.576 local terms energy: -93.271119 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -152.580939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.580939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.580939 (E_RNA) where: Base-Base interactions energy: -65.795 where: short stacking energy: -63.695 Base-Backbone interact. energy: -0.208 local terms energy: -86.578895 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -10.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -146.418208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.418208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.418208 (E_RNA) where: Base-Base interactions energy: -73.114 where: short stacking energy: -70.622 Base-Backbone interact. energy: 1.437 local terms energy: -74.740527 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -137.425375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.425375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.425375 (E_RNA) where: Base-Base interactions energy: -64.461 where: short stacking energy: -64.461 Base-Backbone interact. energy: -0.289 local terms energy: -72.675793 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -9.929 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: 89 Temperature: 1.300000 Total energy: -120.026833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.026833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.026833 (E_RNA) where: Base-Base interactions energy: -51.813 where: short stacking energy: -51.667 Base-Backbone interact. energy: -0.427 local terms energy: -67.787023 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -0.090 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: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -106.859061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.859061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.859061 (E_RNA) where: Base-Base interactions energy: -39.313 where: short stacking energy: -37.866 Base-Backbone interact. energy: 1.153 local terms energy: -68.699044 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -14.051 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: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -244.579953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.579953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.579953 (E_RNA) where: Base-Base interactions energy: -131.232 where: short stacking energy: -108.497 Base-Backbone interact. energy: -1.094 local terms energy: -112.253550 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -218.732775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.732775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.732775 (E_RNA) where: Base-Base interactions energy: -104.358 where: short stacking energy: -104.358 Base-Backbone interact. energy: -0.049 local terms energy: -114.326250 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -25.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -197.938974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.938974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.938974 (E_RNA) where: Base-Base interactions energy: -95.864 where: short stacking energy: -91.714 Base-Backbone interact. energy: -0.020 local terms energy: -102.055018 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -19.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -171.927716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.927716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.927716 (E_RNA) where: Base-Base interactions energy: -85.449 where: short stacking energy: -84.137 Base-Backbone interact. energy: -0.196 local terms energy: -86.283063 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -20.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -167.875079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.875079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.875079 (E_RNA) where: Base-Base interactions energy: -78.502 where: short stacking energy: -72.110 Base-Backbone interact. energy: -0.184 local terms energy: -89.189066 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -15.442 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: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -167.440650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.440650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.440650 (E_RNA) where: Base-Base interactions energy: -85.823 where: short stacking energy: -81.096 Base-Backbone interact. energy: -0.180 local terms energy: -81.438173 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -17.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -155.625961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.625961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.625961 (E_RNA) where: Base-Base interactions energy: -78.013 where: short stacking energy: -76.072 Base-Backbone interact. energy: -0.041 local terms energy: -77.571803 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -142.218771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.218771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.218771 (E_RNA) where: Base-Base interactions energy: -62.039 where: short stacking energy: -62.386 Base-Backbone interact. energy: 0.084 local terms energy: -80.263669 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -14.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -134.012426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.012426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.012426 (E_RNA) where: Base-Base interactions energy: -65.261 where: short stacking energy: -57.246 Base-Backbone interact. energy: 0.755 local terms energy: -69.506476 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -119.396985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.396985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.396985 (E_RNA) where: Base-Base interactions energy: -46.450 where: short stacking energy: -43.236 Base-Backbone interact. energy: 0.093 local terms energy: -73.039658 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -278.642824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.642824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.642824 (E_RNA) where: Base-Base interactions energy: -156.012 where: short stacking energy: -116.805 Base-Backbone interact. energy: -0.517 local terms energy: -122.113160 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -200.599968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.599968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.599968 (E_RNA) where: Base-Base interactions energy: -94.661 where: short stacking energy: -91.120 Base-Backbone interact. energy: 0.321 local terms energy: -106.260331 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -17.619 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: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -198.397323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.397323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.397323 (E_RNA) where: Base-Base interactions energy: -91.366 where: short stacking energy: -90.352 Base-Backbone interact. energy: -0.229 local terms energy: -106.802437 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -17.598 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: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -175.293170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.293170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.293170 (E_RNA) where: Base-Base interactions energy: -78.975 where: short stacking energy: -78.480 Base-Backbone interact. energy: -0.023 local terms energy: -96.296080 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -16.969 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: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -182.572745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.572745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.572745 (E_RNA) where: Base-Base interactions energy: -89.205 where: short stacking energy: -76.333 Base-Backbone interact. energy: -0.210 local terms energy: -93.157938 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -11.751 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: 91 Temperature: 1.150000 Total energy: -162.304257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.304257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.304257 (E_RNA) where: Base-Base interactions energy: -77.203 where: short stacking energy: -76.169 Base-Backbone interact. energy: -0.351 local terms energy: -84.750075 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -11.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -153.733662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.733662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.733662 (E_RNA) where: Base-Base interactions energy: -66.505 where: short stacking energy: -66.505 Base-Backbone interact. energy: -1.286 local terms energy: -85.942570 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -11.012 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: 91 Temperature: 1.250000 Total energy: -136.237781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.237781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.237781 (E_RNA) where: Base-Base interactions energy: -51.926 where: short stacking energy: -49.324 Base-Backbone interact. energy: -0.523 local terms energy: -83.789114 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -129.198010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.198010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.198010 (E_RNA) where: Base-Base interactions energy: -50.800 where: short stacking energy: -49.827 Base-Backbone interact. energy: 0.644 local terms energy: -79.042422 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -16.613 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: 91 Temperature: 1.350000 Total energy: -116.459586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.459586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.459586 (E_RNA) where: Base-Base interactions energy: -41.506 where: short stacking energy: -44.346 Base-Backbone interact. energy: -0.313 local terms energy: -74.640518 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: 3.209 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: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -281.304483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.304483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.304483 (E_RNA) where: Base-Base interactions energy: -155.288 where: short stacking energy: -126.403 Base-Backbone interact. energy: -1.033 local terms energy: -124.983886 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -205.600519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.600519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.600519 (E_RNA) where: Base-Base interactions energy: -100.600 where: short stacking energy: -100.600 Base-Backbone interact. energy: -0.151 local terms energy: -104.849141 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -208.028870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.028870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.028870 (E_RNA) where: Base-Base interactions energy: -105.573 where: short stacking energy: -105.573 Base-Backbone interact. energy: -0.147 local terms energy: -102.308596 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -16.948 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: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -169.561523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.561523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.561523 (E_RNA) where: Base-Base interactions energy: -86.522 where: short stacking energy: -80.646 Base-Backbone interact. energy: -0.350 local terms energy: -82.688979 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -10.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -152.201811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.201811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.201811 (E_RNA) where: Base-Base interactions energy: -71.161 where: short stacking energy: -64.284 Base-Backbone interact. energy: -0.431 local terms energy: -80.610545 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -9.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -183.372936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.372936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.372936 (E_RNA) where: Base-Base interactions energy: -80.779 where: short stacking energy: -80.179 Base-Backbone interact. energy: -0.521 local terms energy: -102.072468 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -20.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -137.494467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.494467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.494467 (E_RNA) where: Base-Base interactions energy: -58.594 where: short stacking energy: -58.528 Base-Backbone interact. energy: -0.267 local terms energy: -78.633998 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -7.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -141.384695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.384695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.384695 (E_RNA) where: Base-Base interactions energy: -68.746 where: short stacking energy: -64.064 Base-Backbone interact. energy: 1.462 local terms energy: -74.100876 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -4.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -130.405274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.405274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.405274 (E_RNA) where: Base-Base interactions energy: -51.633 where: short stacking energy: -49.126 Base-Backbone interact. energy: -0.236 local terms energy: -78.536539 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -7.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -136.648833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.648833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.648833 (E_RNA) where: Base-Base interactions energy: -55.935 where: short stacking energy: -55.935 Base-Backbone interact. energy: -0.624 local terms energy: -80.090347 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -8.227 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: 93 Temperature: 0.900000 Total energy: -257.762186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.762186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.762186 (E_RNA) where: Base-Base interactions energy: -143.760 where: short stacking energy: -116.492 Base-Backbone interact. energy: -0.657 local terms energy: -113.344768 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -220.686068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.686068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.686068 (E_RNA) where: Base-Base interactions energy: -116.242 where: short stacking energy: -107.031 Base-Backbone interact. energy: -0.275 local terms energy: -104.168900 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -196.199355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.199355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.199355 (E_RNA) where: Base-Base interactions energy: -95.546 where: short stacking energy: -94.242 Base-Backbone interact. energy: -0.083 local terms energy: -100.570352 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -17.963 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: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -200.295149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.295149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.295149 (E_RNA) where: Base-Base interactions energy: -98.512 where: short stacking energy: -95.596 Base-Backbone interact. energy: -0.106 local terms energy: -101.677959 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -21.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -178.855361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.855361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.855361 (E_RNA) where: Base-Base interactions energy: -88.785 where: short stacking energy: -88.785 Base-Backbone interact. energy: -0.136 local terms energy: -89.934524 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -17.570 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: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -144.569032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.569032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.569032 (E_RNA) where: Base-Base interactions energy: -66.235 where: short stacking energy: -66.335 Base-Backbone interact. energy: -0.078 local terms energy: -78.255950 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -12.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -155.990952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.990952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.990952 (E_RNA) where: Base-Base interactions energy: -70.854 where: short stacking energy: -70.707 Base-Backbone interact. energy: -0.124 local terms energy: -85.013861 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -10.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -129.194384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.194384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.194384 (E_RNA) where: Base-Base interactions energy: -57.769 where: short stacking energy: -53.118 Base-Backbone interact. energy: -0.058 local terms energy: -71.367231 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -6.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -121.549722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.549722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.549722 (E_RNA) where: Base-Base interactions energy: -41.386 where: short stacking energy: -38.903 Base-Backbone interact. energy: -0.188 local terms energy: -79.976427 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -6.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -123.455324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.455324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.455324 (E_RNA) where: Base-Base interactions energy: -59.841 where: short stacking energy: -55.637 Base-Backbone interact. energy: -0.065 local terms energy: -63.550087 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -8.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -240.920217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.920217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.920217 (E_RNA) where: Base-Base interactions energy: -126.244 where: short stacking energy: -112.227 Base-Backbone interact. energy: -0.417 local terms energy: -114.258985 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -253.117548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.117548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.117548 (E_RNA) where: Base-Base interactions energy: -150.725 where: short stacking energy: -120.716 Base-Backbone interact. energy: -0.541 local terms energy: -101.850965 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -189.836564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.836564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.836564 (E_RNA) where: Base-Base interactions energy: -92.259 where: short stacking energy: -91.281 Base-Backbone interact. energy: -0.098 local terms energy: -97.479554 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -170.301540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.301540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.301540 (E_RNA) where: Base-Base interactions energy: -84.163 where: short stacking energy: -83.199 Base-Backbone interact. energy: -0.066 local terms energy: -86.073182 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -13.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -166.637009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.637009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.637009 (E_RNA) where: Base-Base interactions energy: -77.425 where: short stacking energy: -77.825 Base-Backbone interact. energy: -0.050 local terms energy: -89.162153 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -21.313 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: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -151.855958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.855958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.855958 (E_RNA) where: Base-Base interactions energy: -57.888 where: short stacking energy: -56.948 Base-Backbone interact. energy: -0.333 local terms energy: -93.635260 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -12.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -141.668640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.668640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.668640 (E_RNA) where: Base-Base interactions energy: -55.254 where: short stacking energy: -55.229 Base-Backbone interact. energy: -1.139 local terms energy: -85.275251 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -4.559 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: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -132.694352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.694352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.694352 (E_RNA) where: Base-Base interactions energy: -58.156 where: short stacking energy: -58.156 Base-Backbone interact. energy: 0.006 local terms energy: -74.544572 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -10.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -122.000147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.000147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.000147 (E_RNA) where: Base-Base interactions energy: -53.023 where: short stacking energy: -53.023 Base-Backbone interact. energy: -0.133 local terms energy: -68.843325 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -2.925 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: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -118.562137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.562137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.562137 (E_RNA) where: Base-Base interactions energy: -41.584 where: short stacking energy: -40.782 Base-Backbone interact. energy: -0.237 local terms energy: -76.740932 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -228.209607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.209607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.209607 (E_RNA) where: Base-Base interactions energy: -114.672 where: short stacking energy: -111.224 Base-Backbone interact. energy: -0.082 local terms energy: -113.455896 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -250.207873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.207873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.207873 (E_RNA) where: Base-Base interactions energy: -129.622 where: short stacking energy: -103.667 Base-Backbone interact. energy: -1.102 local terms energy: -119.483709 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -31.270 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: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -182.526075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.526075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.526075 (E_RNA) where: Base-Base interactions energy: -94.533 where: short stacking energy: -94.533 Base-Backbone interact. energy: -0.192 local terms energy: -87.801166 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -188.311628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.311628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.311628 (E_RNA) where: Base-Base interactions energy: -85.664 where: short stacking energy: -80.509 Base-Backbone interact. energy: -0.118 local terms energy: -102.528802 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -19.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -163.872669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.872669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.872669 (E_RNA) where: Base-Base interactions energy: -87.296 where: short stacking energy: -87.164 Base-Backbone interact. energy: -0.346 local terms energy: -76.230084 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -137.388392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.388392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.388392 (E_RNA) where: Base-Base interactions energy: -62.388 where: short stacking energy: -61.965 Base-Backbone interact. energy: 0.713 local terms energy: -75.713221 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -2.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -133.751770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.751770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.751770 (E_RNA) where: Base-Base interactions energy: -47.544 where: short stacking energy: -50.755 Base-Backbone interact. energy: -0.507 local terms energy: -85.701221 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -143.305293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.305293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.305293 (E_RNA) where: Base-Base interactions energy: -60.464 where: short stacking energy: -60.464 Base-Backbone interact. energy: -0.120 local terms energy: -82.721358 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -10.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -130.324988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.324988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.324988 (E_RNA) where: Base-Base interactions energy: -53.121 where: short stacking energy: -49.883 Base-Backbone interact. energy: -0.565 local terms energy: -76.639183 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -114.268260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.268260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.268260 (E_RNA) where: Base-Base interactions energy: -56.582 where: short stacking energy: -57.201 Base-Backbone interact. energy: -0.328 local terms energy: -57.358241 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -5.850 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: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -266.471960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.471960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.471960 (E_RNA) where: Base-Base interactions energy: -152.664 where: short stacking energy: -112.686 Base-Backbone interact. energy: -1.192 local terms energy: -112.616222 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -31.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -225.830184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.830184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.830184 (E_RNA) where: Base-Base interactions energy: -116.682 where: short stacking energy: -114.634 Base-Backbone interact. energy: -0.009 local terms energy: -109.139948 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -185.322848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.322848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.322848 (E_RNA) where: Base-Base interactions energy: -93.706 where: short stacking energy: -83.164 Base-Backbone interact. energy: -0.119 local terms energy: -91.497897 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -14.282 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: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -192.401716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.401716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.401716 (E_RNA) where: Base-Base interactions energy: -90.716 where: short stacking energy: -90.716 Base-Backbone interact. energy: -0.130 local terms energy: -101.555711 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -167.504641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.504641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.504641 (E_RNA) where: Base-Base interactions energy: -78.040 where: short stacking energy: -74.062 Base-Backbone interact. energy: -0.491 local terms energy: -88.974034 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -14.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -160.694702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.694702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.694702 (E_RNA) where: Base-Base interactions energy: -68.345 where: short stacking energy: -68.948 Base-Backbone interact. energy: -0.612 local terms energy: -91.737789 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -12.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -141.365167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.365167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.365167 (E_RNA) where: Base-Base interactions energy: -55.912 where: short stacking energy: -55.117 Base-Backbone interact. energy: -0.389 local terms energy: -85.063806 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -8.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -132.278671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.278671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.278671 (E_RNA) where: Base-Base interactions energy: -68.690 where: short stacking energy: -65.766 Base-Backbone interact. energy: -0.158 local terms energy: -63.430347 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -8.807 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -136.584739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.584739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.584739 (E_RNA) where: Base-Base interactions energy: -64.023 where: short stacking energy: -59.016 Base-Backbone interact. energy: -0.349 local terms energy: -72.212686 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -7.361 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: 96 Temperature: 1.350000 Total energy: -135.610780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.610780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.610780 (E_RNA) where: Base-Base interactions energy: -55.034 where: short stacking energy: -55.034 Base-Backbone interact. energy: -0.136 local terms energy: -80.440374 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -4.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -270.649676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.649676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.649676 (E_RNA) where: Base-Base interactions energy: -151.792 where: short stacking energy: -122.339 Base-Backbone interact. energy: -0.736 local terms energy: -118.121766 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -214.208666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.208666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.208666 (E_RNA) where: Base-Base interactions energy: -112.333 where: short stacking energy: -112.333 Base-Backbone interact. energy: -0.009 local terms energy: -101.866741 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -188.923796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.923796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.923796 (E_RNA) where: Base-Base interactions energy: -86.841 where: short stacking energy: -82.472 Base-Backbone interact. energy: 0.760 local terms energy: -102.843045 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -10.974 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: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -178.492905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.492905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.492905 (E_RNA) where: Base-Base interactions energy: -81.303 where: short stacking energy: -81.707 Base-Backbone interact. energy: 0.928 local terms energy: -98.118365 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -17.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -166.989399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.989399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.989399 (E_RNA) where: Base-Base interactions energy: -70.824 where: short stacking energy: -69.577 Base-Backbone interact. energy: -0.594 local terms energy: -95.571004 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -15.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -156.834029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.834029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.834029 (E_RNA) where: Base-Base interactions energy: -75.048 where: short stacking energy: -75.048 Base-Backbone interact. energy: -0.181 local terms energy: -81.604756 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -11.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -141.502501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.502501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.502501 (E_RNA) where: Base-Base interactions energy: -61.498 where: short stacking energy: -61.498 Base-Backbone interact. energy: -0.061 local terms energy: -79.943922 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -11.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -136.023836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.023836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.023836 (E_RNA) where: Base-Base interactions energy: -60.137 where: short stacking energy: -60.137 Base-Backbone interact. energy: -0.384 local terms energy: -75.502748 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -14.791 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: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -118.998555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.998555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.998555 (E_RNA) where: Base-Base interactions energy: -47.309 where: short stacking energy: -43.573 Base-Backbone interact. energy: -0.141 local terms energy: -71.548618 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: 0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -112.520228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.520228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.520228 (E_RNA) where: Base-Base interactions energy: -51.179 where: short stacking energy: -46.420 Base-Backbone interact. energy: -0.603 local terms energy: -60.738743 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -9.600 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: 0.048 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: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -265.869547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.869547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.869547 (E_RNA) where: Base-Base interactions energy: -141.046 where: short stacking energy: -122.349 Base-Backbone interact. energy: -1.673 local terms energy: -123.150309 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -205.588832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.588832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.588832 (E_RNA) where: Base-Base interactions energy: -97.405 where: short stacking energy: -96.904 Base-Backbone interact. energy: -0.029 local terms energy: -108.154938 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -181.842358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.842358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.842358 (E_RNA) where: Base-Base interactions energy: -88.246 where: short stacking energy: -88.246 Base-Backbone interact. energy: -0.113 local terms energy: -93.483254 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -162.791112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.791112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.791112 (E_RNA) where: Base-Base interactions energy: -77.639 where: short stacking energy: -76.447 Base-Backbone interact. energy: -0.189 local terms energy: -84.963413 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -12.518 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: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -154.988340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.988340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.988340 (E_RNA) where: Base-Base interactions energy: -70.590 where: short stacking energy: -64.392 Base-Backbone interact. energy: -0.830 local terms energy: -83.568217 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -8.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -159.748930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.748930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.748930 (E_RNA) where: Base-Base interactions energy: -67.023 where: short stacking energy: -64.116 Base-Backbone interact. energy: -0.181 local terms energy: -92.544800 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -156.866893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.866893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.866893 (E_RNA) where: Base-Base interactions energy: -72.813 where: short stacking energy: -72.409 Base-Backbone interact. energy: 0.026 local terms energy: -84.080386 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -143.208604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.208604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.208604 (E_RNA) where: Base-Base interactions energy: -60.758 where: short stacking energy: -60.758 Base-Backbone interact. energy: -0.138 local terms energy: -82.312354 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -9.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -120.860662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.860662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.860662 (E_RNA) where: Base-Base interactions energy: -51.065 where: short stacking energy: -49.039 Base-Backbone interact. energy: -1.135 local terms energy: -68.661063 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -12.151 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: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -119.434054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.434054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.434054 (E_RNA) where: Base-Base interactions energy: -60.548 where: short stacking energy: -50.791 Base-Backbone interact. energy: 1.990 local terms energy: -60.876243 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -9.995 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -6.804 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: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -277.328685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.328685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.328685 (E_RNA) where: Base-Base interactions energy: -153.990 where: short stacking energy: -132.780 Base-Backbone interact. energy: -1.457 local terms energy: -121.882002 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -210.875943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.875943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.875943 (E_RNA) where: Base-Base interactions energy: -109.855 where: short stacking energy: -109.476 Base-Backbone interact. energy: -0.173 local terms energy: -100.848111 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -205.824914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.824914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.824914 (E_RNA) where: Base-Base interactions energy: -101.326 where: short stacking energy: -101.326 Base-Backbone interact. energy: -0.029 local terms energy: -104.469929 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -177.428395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.428395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.428395 (E_RNA) where: Base-Base interactions energy: -91.509 where: short stacking energy: -91.509 Base-Backbone interact. energy: -0.093 local terms energy: -85.827211 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -164.444414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.444414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.444414 (E_RNA) where: Base-Base interactions energy: -74.039 where: short stacking energy: -74.039 Base-Backbone interact. energy: -0.102 local terms energy: -90.303920 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -151.401250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.401250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.401250 (E_RNA) where: Base-Base interactions energy: -58.854 where: short stacking energy: -58.854 Base-Backbone interact. energy: -0.610 local terms energy: -91.937606 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -8.776 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: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -144.637398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.637398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.637398 (E_RNA) where: Base-Base interactions energy: -56.312 where: short stacking energy: -54.862 Base-Backbone interact. energy: -0.294 local terms energy: -88.031498 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -8.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -140.825944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.825944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.825944 (E_RNA) where: Base-Base interactions energy: -64.938 where: short stacking energy: -62.559 Base-Backbone interact. energy: -0.097 local terms energy: -75.790634 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -5.611 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -115.820473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.820473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.820473 (E_RNA) where: Base-Base interactions energy: -39.616 where: short stacking energy: -35.168 Base-Backbone interact. energy: -1.214 local terms energy: -74.990746 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: 0.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -113.395525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.395525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.395525 (E_RNA) where: Base-Base interactions energy: -51.207 where: short stacking energy: -50.026 Base-Backbone interact. energy: -0.554 local terms energy: -61.634733 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -0.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -285.196652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.196652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.196652 (E_RNA) where: Base-Base interactions energy: -161.278 where: short stacking energy: -135.952 Base-Backbone interact. energy: -0.657 local terms energy: -123.262218 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -37.069 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: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -219.520923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.520923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.520923 (E_RNA) where: Base-Base interactions energy: -113.708 where: short stacking energy: -99.362 Base-Backbone interact. energy: -0.028 local terms energy: -105.785477 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -201.402961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.402961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.402961 (E_RNA) where: Base-Base interactions energy: -97.232 where: short stacking energy: -96.283 Base-Backbone interact. energy: -0.003 local terms energy: -104.168797 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -23.201 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: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -210.849130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.849130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.849130 (E_RNA) where: Base-Base interactions energy: -110.310 where: short stacking energy: -104.498 Base-Backbone interact. energy: 0.351 local terms energy: -100.890350 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -170.152948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.152948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.152948 (E_RNA) where: Base-Base interactions energy: -83.639 where: short stacking energy: -80.431 Base-Backbone interact. energy: -0.585 local terms energy: -85.929187 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -14.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -162.517418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.517418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.517418 (E_RNA) where: Base-Base interactions energy: -74.967 where: short stacking energy: -72.233 Base-Backbone interact. energy: -0.085 local terms energy: -87.465426 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -14.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -133.859400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.859400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.859400 (E_RNA) where: Base-Base interactions energy: -63.685 where: short stacking energy: -62.891 Base-Backbone interact. energy: -0.318 local terms energy: -69.855624 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -183.249468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.249468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.249468 (E_RNA) where: Base-Base interactions energy: -89.566 where: short stacking energy: -86.104 Base-Backbone interact. energy: -0.090 local terms energy: -93.593289 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -14.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -126.588876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.588876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.588876 (E_RNA) where: Base-Base interactions energy: -50.828 where: short stacking energy: -50.828 Base-Backbone interact. energy: -0.192 local terms energy: -75.568156 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -5.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -124.389957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.389957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.389957 (E_RNA) where: Base-Base interactions energy: -57.457 where: short stacking energy: -51.982 Base-Backbone interact. energy: -0.962 local terms energy: -65.971510 where: bonds (distance) C4'-P energy: -8.402 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -3.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -274.236122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.236122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.236122 (E_RNA) where: Base-Base interactions energy: -156.395 where: short stacking energy: -125.135 Base-Backbone interact. energy: -2.100 local terms energy: -115.741403 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -31.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -219.610069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.610069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.610069 (E_RNA) where: Base-Base interactions energy: -113.258 where: short stacking energy: -103.157 Base-Backbone interact. energy: -0.939 local terms energy: -105.412468 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -20.659 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: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -185.351281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.351281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.351281 (E_RNA) where: Base-Base interactions energy: -82.646 where: short stacking energy: -82.646 Base-Backbone interact. energy: 0.904 local terms energy: -103.609772 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -18.395 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: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -213.755672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.755672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.755672 (E_RNA) where: Base-Base interactions energy: -108.348 where: short stacking energy: -101.707 Base-Backbone interact. energy: -0.559 local terms energy: -104.848322 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -176.232744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.232744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.232744 (E_RNA) where: Base-Base interactions energy: -83.458 where: short stacking energy: -83.458 Base-Backbone interact. energy: 0.306 local terms energy: -93.081026 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -13.172 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: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -169.090815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.090815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.090815 (E_RNA) where: Base-Base interactions energy: -77.933 where: short stacking energy: -77.928 Base-Backbone interact. energy: -0.221 local terms energy: -90.937062 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -11.590 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: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -153.294346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.294346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.294346 (E_RNA) where: Base-Base interactions energy: -65.329 where: short stacking energy: -65.329 Base-Backbone interact. energy: -0.051 local terms energy: -87.914636 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -10.857 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: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -145.373563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.373563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.373563 (E_RNA) where: Base-Base interactions energy: -66.569 where: short stacking energy: -62.655 Base-Backbone interact. energy: -0.422 local terms energy: -78.383316 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -7.344 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: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -134.805416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.805416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.805416 (E_RNA) where: Base-Base interactions energy: -60.413 where: short stacking energy: -59.209 Base-Backbone interact. energy: -0.336 local terms energy: -74.056899 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -113.519550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.519550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.519550 (E_RNA) where: Base-Base interactions energy: -44.111 where: short stacking energy: -44.111 Base-Backbone interact. energy: -0.371 local terms energy: -69.036604 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -3.104 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: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -277.876494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.876494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.876494 (E_RNA) where: Base-Base interactions energy: -157.587 where: short stacking energy: -125.143 Base-Backbone interact. energy: 0.829 local terms energy: -121.118170 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -34.578 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: 102 Temperature: 0.950000 Total energy: -209.623628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.623628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.623628 (E_RNA) where: Base-Base interactions energy: -103.425 where: short stacking energy: -98.211 Base-Backbone interact. energy: -0.157 local terms energy: -106.041671 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -196.554868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.554868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.554868 (E_RNA) where: Base-Base interactions energy: -93.018 where: short stacking energy: -92.903 Base-Backbone interact. energy: -0.119 local terms energy: -103.417873 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -181.537997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.537997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.537997 (E_RNA) where: Base-Base interactions energy: -91.330 where: short stacking energy: -91.830 Base-Backbone interact. energy: -0.147 local terms energy: -90.061280 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -15.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -172.128294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.128294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.128294 (E_RNA) where: Base-Base interactions energy: -80.139 where: short stacking energy: -80.139 Base-Backbone interact. energy: -0.002 local terms energy: -91.987174 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -19.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -154.183878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.183878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.183878 (E_RNA) where: Base-Base interactions energy: -74.650 where: short stacking energy: -74.850 Base-Backbone interact. energy: -0.040 local terms energy: -79.493140 where: bonds (distance) C4'-P energy: -9.977 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -14.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -178.782225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.782225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.782225 (E_RNA) where: Base-Base interactions energy: -83.337 where: short stacking energy: -80.149 Base-Backbone interact. energy: -0.661 local terms energy: -94.784082 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -139.508911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.508911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.508911 (E_RNA) where: Base-Base interactions energy: -62.256 where: short stacking energy: -49.974 Base-Backbone interact. energy: 1.038 local terms energy: -78.290495 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -5.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -124.626932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.626932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.626932 (E_RNA) where: Base-Base interactions energy: -54.513 where: short stacking energy: -46.556 Base-Backbone interact. energy: -0.188 local terms energy: -69.926049 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -5.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -122.215042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.215042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.215042 (E_RNA) where: Base-Base interactions energy: -52.019 where: short stacking energy: -49.118 Base-Backbone interact. energy: 1.679 local terms energy: -71.874841 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -272.571072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.571072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.571072 (E_RNA) where: Base-Base interactions energy: -155.625 where: short stacking energy: -113.275 Base-Backbone interact. energy: -1.435 local terms energy: -115.511555 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -31.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -202.940205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.940205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.940205 (E_RNA) where: Base-Base interactions energy: -101.744 where: short stacking energy: -101.538 Base-Backbone interact. energy: -0.460 local terms energy: -100.736074 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -206.651548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.651548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.651548 (E_RNA) where: Base-Base interactions energy: -108.072 where: short stacking energy: -108.072 Base-Backbone interact. energy: -0.007 local terms energy: -98.573179 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -174.636049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.636049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.636049 (E_RNA) where: Base-Base interactions energy: -82.245 where: short stacking energy: -81.321 Base-Backbone interact. energy: -0.126 local terms energy: -92.264262 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -18.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -165.537536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.537536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.537536 (E_RNA) where: Base-Base interactions energy: -83.147 where: short stacking energy: -80.382 Base-Backbone interact. energy: -1.608 local terms energy: -80.782148 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -13.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -169.806227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.806227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.806227 (E_RNA) where: Base-Base interactions energy: -81.604 where: short stacking energy: -81.604 Base-Backbone interact. energy: -0.026 local terms energy: -88.176653 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -16.173 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: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -155.008463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.008463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.008463 (E_RNA) where: Base-Base interactions energy: -69.675 where: short stacking energy: -67.702 Base-Backbone interact. energy: -0.262 local terms energy: -85.071527 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -12.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -141.341324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.341324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.341324 (E_RNA) where: Base-Base interactions energy: -59.882 where: short stacking energy: -56.283 Base-Backbone interact. energy: -0.130 local terms energy: -81.329703 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -11.917 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: 103 Temperature: 1.300000 Total energy: -125.423676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.423676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.423676 (E_RNA) where: Base-Base interactions energy: -69.458 where: short stacking energy: -59.568 Base-Backbone interact. energy: 0.636 local terms energy: -56.600958 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -131.176010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.176010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.176010 (E_RNA) where: Base-Base interactions energy: -60.566 where: short stacking energy: -58.348 Base-Backbone interact. energy: -0.097 local terms energy: -70.513145 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -4.691 tors. eta vs tors. theta energy: -10.933 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: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -269.830408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.830408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.830408 (E_RNA) where: Base-Base interactions energy: -153.640 where: short stacking energy: -122.462 Base-Backbone interact. energy: -0.500 local terms energy: -115.690282 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -220.616091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.616091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.616091 (E_RNA) where: Base-Base interactions energy: -105.955 where: short stacking energy: -105.955 Base-Backbone interact. energy: -0.027 local terms energy: -114.634135 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -28.030 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: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -180.061446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.061446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.061446 (E_RNA) where: Base-Base interactions energy: -86.808 where: short stacking energy: -83.064 Base-Backbone interact. energy: -0.264 local terms energy: -92.989461 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -15.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -179.780902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.780902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.780902 (E_RNA) where: Base-Base interactions energy: -82.577 where: short stacking energy: -81.625 Base-Backbone interact. energy: 1.065 local terms energy: -98.269004 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -14.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -157.890329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.890329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.890329 (E_RNA) where: Base-Base interactions energy: -69.837 where: short stacking energy: -69.837 Base-Backbone interact. energy: -0.156 local terms energy: -87.896974 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -12.436 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: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -159.829695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.829695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.829695 (E_RNA) where: Base-Base interactions energy: -73.739 where: short stacking energy: -72.827 Base-Backbone interact. energy: -0.144 local terms energy: -85.946125 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -9.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -148.576098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.576098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.576098 (E_RNA) where: Base-Base interactions energy: -68.981 where: short stacking energy: -68.908 Base-Backbone interact. energy: 0.404 local terms energy: -79.999155 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -123.701988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.701988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.701988 (E_RNA) where: Base-Base interactions energy: -53.477 where: short stacking energy: -53.477 Base-Backbone interact. energy: -0.572 local terms energy: -69.653730 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -4.071 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: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -127.979295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.979295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.979295 (E_RNA) where: Base-Base interactions energy: -59.006 where: short stacking energy: -59.006 Base-Backbone interact. energy: 1.570 local terms energy: -70.542701 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -6.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -110.557820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.557820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.557820 (E_RNA) where: Base-Base interactions energy: -28.245 where: short stacking energy: -28.197 Base-Backbone interact. energy: -0.509 local terms energy: -81.803931 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -8.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -270.064301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.064301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.064301 (E_RNA) where: Base-Base interactions energy: -151.300 where: short stacking energy: -118.344 Base-Backbone interact. energy: -1.573 local terms energy: -117.191647 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -219.872434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.872434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.872434 (E_RNA) where: Base-Base interactions energy: -102.797 where: short stacking energy: -102.797 Base-Backbone interact. energy: -0.001 local terms energy: -117.075005 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -28.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -178.302813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.302813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.302813 (E_RNA) where: Base-Base interactions energy: -87.391 where: short stacking energy: -83.606 Base-Backbone interact. energy: -0.714 local terms energy: -90.197408 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -187.602776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.602776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.602776 (E_RNA) where: Base-Base interactions energy: -83.658 where: short stacking energy: -83.658 Base-Backbone interact. energy: -0.001 local terms energy: -103.944370 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -178.780470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.780470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.780470 (E_RNA) where: Base-Base interactions energy: -75.070 where: short stacking energy: -74.686 Base-Backbone interact. energy: -0.002 local terms energy: -103.708278 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -14.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -151.343426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.343426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.343426 (E_RNA) where: Base-Base interactions energy: -69.105 where: short stacking energy: -69.105 Base-Backbone interact. energy: -0.161 local terms energy: -82.077971 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -12.981 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: 105 Temperature: 1.200000 Total energy: -142.622895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.622895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.622895 (E_RNA) where: Base-Base interactions energy: -57.655 where: short stacking energy: -56.024 Base-Backbone interact. energy: -0.475 local terms energy: -84.493314 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -138.374212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.374212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.374212 (E_RNA) where: Base-Base interactions energy: -68.098 where: short stacking energy: -67.641 Base-Backbone interact. energy: 1.410 local terms energy: -71.686775 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -119.382845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.382845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.382845 (E_RNA) where: Base-Base interactions energy: -45.380 where: short stacking energy: -47.080 Base-Backbone interact. energy: -0.764 local terms energy: -73.239294 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: 1.066 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: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -122.754151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.754151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.754151 (E_RNA) where: Base-Base interactions energy: -49.931 where: short stacking energy: -42.525 Base-Backbone interact. energy: 0.895 local terms energy: -73.717806 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -8.077 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: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -275.522490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.522490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.522490 (E_RNA) where: Base-Base interactions energy: -154.559 where: short stacking energy: -121.552 Base-Backbone interact. energy: -1.296 local terms energy: -119.668129 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -33.708 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: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -211.085885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.085885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.085885 (E_RNA) where: Base-Base interactions energy: -98.706 where: short stacking energy: -98.253 Base-Backbone interact. energy: -0.048 local terms energy: -112.331933 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -198.303685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.303685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.303685 (E_RNA) where: Base-Base interactions energy: -98.326 where: short stacking energy: -97.350 Base-Backbone interact. energy: -0.649 local terms energy: -99.328417 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -174.052105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.052105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.052105 (E_RNA) where: Base-Base interactions energy: -84.661 where: short stacking energy: -80.798 Base-Backbone interact. energy: -0.470 local terms energy: -88.920759 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -10.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -168.505647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.505647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.505647 (E_RNA) where: Base-Base interactions energy: -74.903 where: short stacking energy: -71.702 Base-Backbone interact. energy: -0.206 local terms energy: -93.397042 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -13.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -179.992262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.992262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.992262 (E_RNA) where: Base-Base interactions energy: -89.734 where: short stacking energy: -89.400 Base-Backbone interact. energy: 0.644 local terms energy: -90.902503 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -18.459 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: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -148.057344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.057344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.057344 (E_RNA) where: Base-Base interactions energy: -67.477 where: short stacking energy: -63.118 Base-Backbone interact. energy: -0.206 local terms energy: -80.374368 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -8.418 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: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -130.786684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.786684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.786684 (E_RNA) where: Base-Base interactions energy: -56.920 where: short stacking energy: -52.429 Base-Backbone interact. energy: -0.238 local terms energy: -73.628164 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -2.177 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: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -115.758362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.758362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.758362 (E_RNA) where: Base-Base interactions energy: -42.911 where: short stacking energy: -42.911 Base-Backbone interact. energy: -0.222 local terms energy: -72.625683 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -5.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -114.299820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.299820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.299820 (E_RNA) where: Base-Base interactions energy: -43.474 where: short stacking energy: -43.474 Base-Backbone interact. energy: -0.081 local terms energy: -70.744332 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -258.096377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.096377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.096377 (E_RNA) where: Base-Base interactions energy: -144.732 where: short stacking energy: -111.611 Base-Backbone interact. energy: 0.194 local terms energy: -113.557882 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -205.498985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.498985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.498985 (E_RNA) where: Base-Base interactions energy: -98.575 where: short stacking energy: -97.780 Base-Backbone interact. energy: -0.004 local terms energy: -106.919862 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -23.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -176.531888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.531888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.531888 (E_RNA) where: Base-Base interactions energy: -82.966 where: short stacking energy: -80.641 Base-Backbone interact. energy: 0.349 local terms energy: -93.914937 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -185.043993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.043993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.043993 (E_RNA) where: Base-Base interactions energy: -92.772 where: short stacking energy: -92.439 Base-Backbone interact. energy: -0.998 local terms energy: -91.274059 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -11.973 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: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -175.666711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.666711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.666711 (E_RNA) where: Base-Base interactions energy: -88.523 where: short stacking energy: -85.252 Base-Backbone interact. energy: -0.187 local terms energy: -86.956795 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -10.412 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: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -161.620925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.620925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.620925 (E_RNA) where: Base-Base interactions energy: -78.946 where: short stacking energy: -75.821 Base-Backbone interact. energy: -0.284 local terms energy: -82.390695 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -9.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -146.213493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.213493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.213493 (E_RNA) where: Base-Base interactions energy: -73.739 where: short stacking energy: -71.466 Base-Backbone interact. energy: -0.008 local terms energy: -72.465723 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -5.075 tors. eta vs tors. theta energy: -14.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -127.103181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.103181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.103181 (E_RNA) where: Base-Base interactions energy: -51.812 where: short stacking energy: -51.812 Base-Backbone interact. energy: -0.228 local terms energy: -75.063047 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -6.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -136.814362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.814362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.814362 (E_RNA) where: Base-Base interactions energy: -52.360 where: short stacking energy: -52.165 Base-Backbone interact. energy: -0.061 local terms energy: -84.393813 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -9.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -114.291804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.291804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.291804 (E_RNA) where: Base-Base interactions energy: -44.535 where: short stacking energy: -43.429 Base-Backbone interact. energy: -0.888 local terms energy: -68.869001 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -10.767 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: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -269.359658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.359658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.359658 (E_RNA) where: Base-Base interactions energy: -164.857 where: short stacking energy: -128.973 Base-Backbone interact. energy: -0.526 local terms energy: -103.977505 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -221.461403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.461403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.461403 (E_RNA) where: Base-Base interactions energy: -112.324 where: short stacking energy: -112.324 Base-Backbone interact. energy: -0.260 local terms energy: -108.877043 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -218.712890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.712890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.712890 (E_RNA) where: Base-Base interactions energy: -113.814 where: short stacking energy: -113.814 Base-Backbone interact. energy: -0.103 local terms energy: -104.796411 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -183.837153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.837153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.837153 (E_RNA) where: Base-Base interactions energy: -88.997 where: short stacking energy: -88.455 Base-Backbone interact. energy: -0.012 local terms energy: -94.827824 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -169.822056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.822056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.822056 (E_RNA) where: Base-Base interactions energy: -83.491 where: short stacking energy: -81.696 Base-Backbone interact. energy: -0.264 local terms energy: -86.067346 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -162.169259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.169259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.169259 (E_RNA) where: Base-Base interactions energy: -74.759 where: short stacking energy: -72.167 Base-Backbone interact. energy: -0.328 local terms energy: -87.082604 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -12.951 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: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -139.643033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.643033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.643033 (E_RNA) where: Base-Base interactions energy: -61.370 where: short stacking energy: -61.370 Base-Backbone interact. energy: -0.016 local terms energy: -78.257117 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -10.028 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: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -130.290874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.290874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.290874 (E_RNA) where: Base-Base interactions energy: -52.916 where: short stacking energy: -48.126 Base-Backbone interact. energy: -0.724 local terms energy: -76.651107 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -7.103 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: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -124.977646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.977646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.977646 (E_RNA) where: Base-Base interactions energy: -47.982 where: short stacking energy: -47.982 Base-Backbone interact. energy: -0.133 local terms energy: -76.863490 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -6.681 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: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -138.777330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.777330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.777330 (E_RNA) where: Base-Base interactions energy: -60.874 where: short stacking energy: -55.050 Base-Backbone interact. energy: 4.842 local terms energy: -82.744923 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -8.825 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: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -261.615605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.615605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.615605 (E_RNA) where: Base-Base interactions energy: -138.633 where: short stacking energy: -116.837 Base-Backbone interact. energy: -1.306 local terms energy: -121.675880 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -223.611010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.611010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.611010 (E_RNA) where: Base-Base interactions energy: -113.310 where: short stacking energy: -111.964 Base-Backbone interact. energy: -0.002 local terms energy: -110.299025 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -29.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -203.791235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.791235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.791235 (E_RNA) where: Base-Base interactions energy: -103.779 where: short stacking energy: -103.779 Base-Backbone interact. energy: -0.179 local terms energy: -99.832810 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -12.334 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: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -197.427073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.427073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.427073 (E_RNA) where: Base-Base interactions energy: -94.407 where: short stacking energy: -94.407 Base-Backbone interact. energy: -0.412 local terms energy: -102.607968 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -18.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -179.249658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.249658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.249658 (E_RNA) where: Base-Base interactions energy: -87.484 where: short stacking energy: -83.791 Base-Backbone interact. energy: -0.037 local terms energy: -91.728793 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -13.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -157.941117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.941117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.941117 (E_RNA) where: Base-Base interactions energy: -69.729 where: short stacking energy: -67.526 Base-Backbone interact. energy: -0.825 local terms energy: -87.387741 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -13.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -143.787379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.787379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.787379 (E_RNA) where: Base-Base interactions energy: -67.559 where: short stacking energy: -61.846 Base-Backbone interact. energy: -0.003 local terms energy: -76.225794 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -9.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -126.776090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.776090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.776090 (E_RNA) where: Base-Base interactions energy: -49.465 where: short stacking energy: -49.384 Base-Backbone interact. energy: -0.163 local terms energy: -77.147983 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -8.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -123.305710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.305710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.305710 (E_RNA) where: Base-Base interactions energy: -56.360 where: short stacking energy: -49.381 Base-Backbone interact. energy: -0.231 local terms energy: -66.714885 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -10.776 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -14.334 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: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -117.990614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.990614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.990614 (E_RNA) where: Base-Base interactions energy: -48.787 where: short stacking energy: -48.787 Base-Backbone interact. energy: -0.427 local terms energy: -68.776600 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -5.017 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: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -229.815765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.815765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.815765 (E_RNA) where: Base-Base interactions energy: -115.371 where: short stacking energy: -115.371 Base-Backbone interact. energy: -0.000 local terms energy: -114.444036 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -257.928790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.928790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.928790 (E_RNA) where: Base-Base interactions energy: -154.925 where: short stacking energy: -114.446 Base-Backbone interact. energy: -0.544 local terms energy: -102.459867 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -29.456 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: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -204.363047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.363047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.363047 (E_RNA) where: Base-Base interactions energy: -102.377 where: short stacking energy: -102.377 Base-Backbone interact. energy: -0.529 local terms energy: -101.456661 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -204.176847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.176847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.176847 (E_RNA) where: Base-Base interactions energy: -95.075 where: short stacking energy: -95.075 Base-Backbone interact. energy: -0.060 local terms energy: -109.041254 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -19.239 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: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -172.232780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.232780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.232780 (E_RNA) where: Base-Base interactions energy: -91.525 where: short stacking energy: -91.525 Base-Backbone interact. energy: -0.020 local terms energy: -80.687806 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -154.244821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.244821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.244821 (E_RNA) where: Base-Base interactions energy: -70.861 where: short stacking energy: -70.861 Base-Backbone interact. energy: -0.223 local terms energy: -83.161014 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -9.911 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: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -157.354417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.354417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.354417 (E_RNA) where: Base-Base interactions energy: -70.929 where: short stacking energy: -68.708 Base-Backbone interact. energy: 0.368 local terms energy: -86.793851 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -14.782 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: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -129.301723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.301723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.301723 (E_RNA) where: Base-Base interactions energy: -60.582 where: short stacking energy: -57.457 Base-Backbone interact. energy: 0.020 local terms energy: -68.739926 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -10.329 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: 110 Temperature: 1.300000 Total energy: -121.119338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.119338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.119338 (E_RNA) where: Base-Base interactions energy: -50.220 where: short stacking energy: -50.220 Base-Backbone interact. energy: -0.193 local terms energy: -70.706560 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -1.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -121.207047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.207047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.207047 (E_RNA) where: Base-Base interactions energy: -51.456 where: short stacking energy: -43.458 Base-Backbone interact. energy: -0.953 local terms energy: -68.798537 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -1.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -248.903119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.903119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.903119 (E_RNA) where: Base-Base interactions energy: -134.318 where: short stacking energy: -133.624 Base-Backbone interact. energy: -0.000 local terms energy: -114.584764 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -270.166560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.166560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.166560 (E_RNA) where: Base-Base interactions energy: -154.454 where: short stacking energy: -131.830 Base-Backbone interact. energy: -1.218 local terms energy: -114.495130 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -194.737560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.737560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.737560 (E_RNA) where: Base-Base interactions energy: -97.847 where: short stacking energy: -93.162 Base-Backbone interact. energy: -0.621 local terms energy: -96.270059 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -17.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -201.537519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.537519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.537519 (E_RNA) where: Base-Base interactions energy: -100.005 where: short stacking energy: -98.027 Base-Backbone interact. energy: -0.008 local terms energy: -101.524152 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -174.088214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.088214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.088214 (E_RNA) where: Base-Base interactions energy: -76.636 where: short stacking energy: -76.636 Base-Backbone interact. energy: -0.081 local terms energy: -97.371891 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -18.308 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: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -149.315163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.315163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.315163 (E_RNA) where: Base-Base interactions energy: -66.718 where: short stacking energy: -66.702 Base-Backbone interact. energy: -0.056 local terms energy: -82.541189 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -17.239 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: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -162.637509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.637509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.637509 (E_RNA) where: Base-Base interactions energy: -69.293 where: short stacking energy: -69.393 Base-Backbone interact. energy: -0.193 local terms energy: -93.151065 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -139.865604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.865604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.865604 (E_RNA) where: Base-Base interactions energy: -52.597 where: short stacking energy: -47.091 Base-Backbone interact. energy: -0.168 local terms energy: -87.100692 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -5.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -133.550323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.550323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.550323 (E_RNA) where: Base-Base interactions energy: -52.940 where: short stacking energy: -52.940 Base-Backbone interact. energy: -0.296 local terms energy: -80.313811 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -9.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -144.048979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.048979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.048979 (E_RNA) where: Base-Base interactions energy: -66.127 where: short stacking energy: -63.983 Base-Backbone interact. energy: -0.011 local terms energy: -77.910899 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -247.491562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.491562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.491562 (E_RNA) where: Base-Base interactions energy: -142.177 where: short stacking energy: -119.762 Base-Backbone interact. energy: -0.717 local terms energy: -104.597459 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -220.661540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.661540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.661540 (E_RNA) where: Base-Base interactions energy: -100.882 where: short stacking energy: -100.000 Base-Backbone interact. energy: -0.001 local terms energy: -119.779179 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -198.361997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.361997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.361997 (E_RNA) where: Base-Base interactions energy: -93.114 where: short stacking energy: -83.496 Base-Backbone interact. energy: -1.253 local terms energy: -103.994453 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -13.352 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: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -172.079078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.079078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.079078 (E_RNA) where: Base-Base interactions energy: -73.718 where: short stacking energy: -70.356 Base-Backbone interact. energy: -0.215 local terms energy: -98.146192 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -13.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -186.703796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.703796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.703796 (E_RNA) where: Base-Base interactions energy: -97.395 where: short stacking energy: -95.833 Base-Backbone interact. energy: -0.021 local terms energy: -89.288092 where: bonds (distance) C4'-P energy: -7.767 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -23.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -170.058226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.058226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.058226 (E_RNA) where: Base-Base interactions energy: -83.926 where: short stacking energy: -83.926 Base-Backbone interact. energy: -0.241 local terms energy: -85.891265 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -134.790358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.790358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.790358 (E_RNA) where: Base-Base interactions energy: -58.977 where: short stacking energy: -58.783 Base-Backbone interact. energy: 1.467 local terms energy: -77.280644 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -11.242 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: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -126.488220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.488220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.488220 (E_RNA) where: Base-Base interactions energy: -52.945 where: short stacking energy: -52.657 Base-Backbone interact. energy: 0.001 local terms energy: -73.544480 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -0.252 tors. eta vs tors. theta energy: -9.779 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: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -144.317553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.317553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.317553 (E_RNA) where: Base-Base interactions energy: -68.883 where: short stacking energy: -68.883 Base-Backbone interact. energy: -0.078 local terms energy: -75.357298 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -13.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -114.368968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.368968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.368968 (E_RNA) where: Base-Base interactions energy: -45.323 where: short stacking energy: -41.793 Base-Backbone interact. energy: -0.780 local terms energy: -68.265689 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -3.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -257.363105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.363105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.363105 (E_RNA) where: Base-Base interactions energy: -145.019 where: short stacking energy: -117.387 Base-Backbone interact. energy: -2.688 local terms energy: -109.656082 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -28.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -220.934163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.934163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.934163 (E_RNA) where: Base-Base interactions energy: -113.832 where: short stacking energy: -100.176 Base-Backbone interact. energy: -1.384 local terms energy: -105.718722 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -184.964287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.964287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.964287 (E_RNA) where: Base-Base interactions energy: -93.643 where: short stacking energy: -93.643 Base-Backbone interact. energy: -0.107 local terms energy: -91.213864 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -14.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -193.123572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.123572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.123572 (E_RNA) where: Base-Base interactions energy: -88.018 where: short stacking energy: -88.018 Base-Backbone interact. energy: -0.031 local terms energy: -105.075113 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -17.108 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: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -166.637818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.637818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.637818 (E_RNA) where: Base-Base interactions energy: -81.120 where: short stacking energy: -81.171 Base-Backbone interact. energy: -0.199 local terms energy: -85.319054 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -15.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -175.276254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.276254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.276254 (E_RNA) where: Base-Base interactions energy: -82.634 where: short stacking energy: -82.634 Base-Backbone interact. energy: -1.200 local terms energy: -91.442407 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -16.362 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: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -138.264212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.264212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.264212 (E_RNA) where: Base-Base interactions energy: -65.427 where: short stacking energy: -65.201 Base-Backbone interact. energy: -0.742 local terms energy: -72.094783 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -8.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -135.772077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.772077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.772077 (E_RNA) where: Base-Base interactions energy: -54.284 where: short stacking energy: -54.284 Base-Backbone interact. energy: -0.201 local terms energy: -81.287324 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -6.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -140.659636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.659636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.659636 (E_RNA) where: Base-Base interactions energy: -61.418 where: short stacking energy: -58.329 Base-Backbone interact. energy: -0.833 local terms energy: -78.408534 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -10.003 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: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -124.447966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.447966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.447966 (E_RNA) where: Base-Base interactions energy: -45.638 where: short stacking energy: -45.400 Base-Backbone interact. energy: -0.043 local terms energy: -78.766897 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -2.082 tors. eta vs tors. theta energy: -11.358 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: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -237.725809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.725809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.725809 (E_RNA) where: Base-Base interactions energy: -122.017 where: short stacking energy: -103.778 Base-Backbone interact. energy: 0.428 local terms energy: -116.136108 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -260.461360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.461360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.461360 (E_RNA) where: Base-Base interactions energy: -147.587 where: short stacking energy: -119.887 Base-Backbone interact. energy: -2.583 local terms energy: -110.291237 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -205.981430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.981430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.981430 (E_RNA) where: Base-Base interactions energy: -104.945 where: short stacking energy: -100.085 Base-Backbone interact. energy: -0.004 local terms energy: -101.033037 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -18.383 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: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -190.871178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.871178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.871178 (E_RNA) where: Base-Base interactions energy: -91.378 where: short stacking energy: -91.378 Base-Backbone interact. energy: -0.210 local terms energy: -99.282929 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -19.863 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: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -150.069886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.069886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.069886 (E_RNA) where: Base-Base interactions energy: -66.935 where: short stacking energy: -60.922 Base-Backbone interact. energy: -0.805 local terms energy: -82.329083 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -8.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -179.432881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.432881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.432881 (E_RNA) where: Base-Base interactions energy: -88.332 where: short stacking energy: -86.358 Base-Backbone interact. energy: -0.322 local terms energy: -90.779109 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -16.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -167.422116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.422116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.422116 (E_RNA) where: Base-Base interactions energy: -80.372 where: short stacking energy: -80.372 Base-Backbone interact. energy: -0.154 local terms energy: -86.896117 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -147.385956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.385956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.385956 (E_RNA) where: Base-Base interactions energy: -64.277 where: short stacking energy: -59.341 Base-Backbone interact. energy: -0.055 local terms energy: -83.054122 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -13.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -114.706409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.706409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.706409 (E_RNA) where: Base-Base interactions energy: -44.237 where: short stacking energy: -42.866 Base-Backbone interact. energy: -0.769 local terms energy: -69.699858 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -106.381989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.381989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.381989 (E_RNA) where: Base-Base interactions energy: -54.874 where: short stacking energy: -53.326 Base-Backbone interact. energy: 3.113 local terms energy: -54.621591 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -216.891398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.891398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.891398 (E_RNA) where: Base-Base interactions energy: -105.371 where: short stacking energy: -102.934 Base-Backbone interact. energy: -0.215 local terms energy: -111.305765 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -240.747550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.747550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.747550 (E_RNA) where: Base-Base interactions energy: -137.975 where: short stacking energy: -109.274 Base-Backbone interact. energy: -2.187 local terms energy: -100.585147 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -191.052412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.052412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.052412 (E_RNA) where: Base-Base interactions energy: -88.766 where: short stacking energy: -88.735 Base-Backbone interact. energy: -0.128 local terms energy: -102.157645 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -16.436 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: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -173.865809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.865809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.865809 (E_RNA) where: Base-Base interactions energy: -91.730 where: short stacking energy: -86.320 Base-Backbone interact. energy: -0.075 local terms energy: -82.061489 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -177.111038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.111038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.111038 (E_RNA) where: Base-Base interactions energy: -87.545 where: short stacking energy: -87.545 Base-Backbone interact. energy: -0.224 local terms energy: -89.342048 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -167.585111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.585111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.585111 (E_RNA) where: Base-Base interactions energy: -72.507 where: short stacking energy: -71.910 Base-Backbone interact. energy: -0.133 local terms energy: -94.945029 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -136.537025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.537025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.537025 (E_RNA) where: Base-Base interactions energy: -60.980 where: short stacking energy: -54.358 Base-Backbone interact. energy: 0.469 local terms energy: -76.025156 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -7.221 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: 115 Temperature: 1.250000 Total energy: -128.937736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.937736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.937736 (E_RNA) where: Base-Base interactions energy: -57.278 where: short stacking energy: -56.876 Base-Backbone interact. energy: -1.001 local terms energy: -70.658674 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -2.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -119.865249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.865249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.865249 (E_RNA) where: Base-Base interactions energy: -46.545 where: short stacking energy: -45.699 Base-Backbone interact. energy: -0.761 local terms energy: -72.558683 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -11.915 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: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -120.124480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.124480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.124480 (E_RNA) where: Base-Base interactions energy: -50.448 where: short stacking energy: -50.448 Base-Backbone interact. energy: -0.158 local terms energy: -69.519183 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -12.353 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: 116 Temperature: 0.900000 Total energy: -272.881598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.881598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.881598 (E_RNA) where: Base-Base interactions energy: -155.891 where: short stacking energy: -121.240 Base-Backbone interact. energy: -1.395 local terms energy: -115.595748 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -229.631616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.631616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.631616 (E_RNA) where: Base-Base interactions energy: -120.724 where: short stacking energy: -103.653 Base-Backbone interact. energy: -0.572 local terms energy: -108.334858 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -220.204115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.204115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.204115 (E_RNA) where: Base-Base interactions energy: -110.959 where: short stacking energy: -106.428 Base-Backbone interact. energy: -0.017 local terms energy: -109.227984 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -181.739252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.739252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.739252 (E_RNA) where: Base-Base interactions energy: -93.771 where: short stacking energy: -91.456 Base-Backbone interact. energy: 0.037 local terms energy: -88.005074 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -18.247 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: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -168.476799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.476799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.476799 (E_RNA) where: Base-Base interactions energy: -92.149 where: short stacking energy: -86.433 Base-Backbone interact. energy: -0.283 local terms energy: -76.045208 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -11.926 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: 116 Temperature: 1.150000 Total energy: -164.669685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.669685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.669685 (E_RNA) where: Base-Base interactions energy: -74.630 where: short stacking energy: -73.073 Base-Backbone interact. energy: -0.077 local terms energy: -89.962069 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -14.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -147.039149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.039149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.039149 (E_RNA) where: Base-Base interactions energy: -66.285 where: short stacking energy: -64.732 Base-Backbone interact. energy: 1.400 local terms energy: -82.154347 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -8.542 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: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -145.498575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.498575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.498575 (E_RNA) where: Base-Base interactions energy: -53.057 where: short stacking energy: -51.198 Base-Backbone interact. energy: -0.242 local terms energy: -92.199163 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -16.058 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: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -138.419841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.419841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.419841 (E_RNA) where: Base-Base interactions energy: -53.289 where: short stacking energy: -53.289 Base-Backbone interact. energy: -0.083 local terms energy: -85.048114 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -12.828 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: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -131.151407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.151407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.151407 (E_RNA) where: Base-Base interactions energy: -58.063 where: short stacking energy: -56.992 Base-Backbone interact. energy: -0.212 local terms energy: -72.876369 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -1.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -262.837578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.837578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.837578 (E_RNA) where: Base-Base interactions energy: -147.926 where: short stacking energy: -117.629 Base-Backbone interact. energy: 1.296 local terms energy: -116.208070 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -199.379310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.379310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.379310 (E_RNA) where: Base-Base interactions energy: -105.251 where: short stacking energy: -103.762 Base-Backbone interact. energy: -0.325 local terms energy: -93.803376 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -7.923 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: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -203.351750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.351750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.351750 (E_RNA) where: Base-Base interactions energy: -96.094 where: short stacking energy: -90.617 Base-Backbone interact. energy: -0.409 local terms energy: -106.849184 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -170.796537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.796537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.796537 (E_RNA) where: Base-Base interactions energy: -76.907 where: short stacking energy: -76.907 Base-Backbone interact. energy: -0.113 local terms energy: -93.776391 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -14.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -171.303770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.303770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.303770 (E_RNA) where: Base-Base interactions energy: -79.595 where: short stacking energy: -79.595 Base-Backbone interact. energy: -0.204 local terms energy: -91.504402 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -17.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -169.905319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.905319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.905319 (E_RNA) where: Base-Base interactions energy: -83.734 where: short stacking energy: -77.930 Base-Backbone interact. energy: -0.419 local terms energy: -85.752229 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -15.901 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: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -145.578129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.578129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.578129 (E_RNA) where: Base-Base interactions energy: -58.008 where: short stacking energy: -58.008 Base-Backbone interact. energy: -0.130 local terms energy: -87.440852 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -8.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -125.369392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.369392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.369392 (E_RNA) where: Base-Base interactions energy: -49.052 where: short stacking energy: -47.499 Base-Backbone interact. energy: 0.788 local terms energy: -77.105185 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -117.692201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.692201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.692201 (E_RNA) where: Base-Base interactions energy: -48.786 where: short stacking energy: -48.786 Base-Backbone interact. energy: -0.379 local terms energy: -68.527586 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -109.860758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.860758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.860758 (E_RNA) where: Base-Base interactions energy: -47.502 where: short stacking energy: -47.502 Base-Backbone interact. energy: -0.387 local terms energy: -61.971391 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: 1.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -251.300972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.300972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.300972 (E_RNA) where: Base-Base interactions energy: -137.176 where: short stacking energy: -113.239 Base-Backbone interact. energy: -1.112 local terms energy: -113.013323 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -206.133594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.133594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.133594 (E_RNA) where: Base-Base interactions energy: -96.051 where: short stacking energy: -95.835 Base-Backbone interact. energy: -0.602 local terms energy: -109.480552 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -16.561 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: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -222.768891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.768891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.768891 (E_RNA) where: Base-Base interactions energy: -110.705 where: short stacking energy: -99.081 Base-Backbone interact. energy: -0.091 local terms energy: -111.973270 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -24.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -208.790974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.790974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.790974 (E_RNA) where: Base-Base interactions energy: -101.724 where: short stacking energy: -101.069 Base-Backbone interact. energy: -0.106 local terms energy: -106.961362 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -14.415 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: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -152.319845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.319845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.319845 (E_RNA) where: Base-Base interactions energy: -73.879 where: short stacking energy: -67.323 Base-Backbone interact. energy: -0.495 local terms energy: -77.945806 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -1.543 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -151.932897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.932897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.932897 (E_RNA) where: Base-Base interactions energy: -70.811 where: short stacking energy: -70.256 Base-Backbone interact. energy: -0.119 local terms energy: -81.003392 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -12.385 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: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -152.639603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.639603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.639603 (E_RNA) where: Base-Base interactions energy: -73.864 where: short stacking energy: -73.801 Base-Backbone interact. energy: -0.504 local terms energy: -78.271584 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -11.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -131.156511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.156511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.156511 (E_RNA) where: Base-Base interactions energy: -55.431 where: short stacking energy: -53.728 Base-Backbone interact. energy: 0.967 local terms energy: -76.691787 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -12.287 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: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -110.859079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.859079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.859079 (E_RNA) where: Base-Base interactions energy: -47.323 where: short stacking energy: -41.574 Base-Backbone interact. energy: -0.310 local terms energy: -63.226078 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -2.457 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: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -113.682810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.682810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.682810 (E_RNA) where: Base-Base interactions energy: -45.215 where: short stacking energy: -46.119 Base-Backbone interact. energy: -0.538 local terms energy: -67.929980 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: 0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -271.046192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.046192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.046192 (E_RNA) where: Base-Base interactions energy: -162.047 where: short stacking energy: -128.133 Base-Backbone interact. energy: -1.288 local terms energy: -107.711417 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -33.938 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: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -216.790647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.790647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.790647 (E_RNA) where: Base-Base interactions energy: -111.043 where: short stacking energy: -92.895 Base-Backbone interact. energy: -1.637 local terms energy: -104.111069 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -215.577381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.577381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.577381 (E_RNA) where: Base-Base interactions energy: -109.827 where: short stacking energy: -109.827 Base-Backbone interact. energy: -0.040 local terms energy: -105.710067 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -24.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -209.363566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.363566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.363566 (E_RNA) where: Base-Base interactions energy: -106.499 where: short stacking energy: -94.648 Base-Backbone interact. energy: -0.063 local terms energy: -102.800735 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -22.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -172.219771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.219771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.219771 (E_RNA) where: Base-Base interactions energy: -89.231 where: short stacking energy: -88.735 Base-Backbone interact. energy: -0.012 local terms energy: -82.977182 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -8.978 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -12.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -146.607405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.607405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.607405 (E_RNA) where: Base-Base interactions energy: -66.397 where: short stacking energy: -61.595 Base-Backbone interact. energy: 0.017 local terms energy: -80.227170 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -9.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -145.335819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.335819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.335819 (E_RNA) where: Base-Base interactions energy: -58.143 where: short stacking energy: -56.290 Base-Backbone interact. energy: -0.359 local terms energy: -86.833800 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -6.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -137.382167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.382167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.382167 (E_RNA) where: Base-Base interactions energy: -53.662 where: short stacking energy: -53.662 Base-Backbone interact. energy: 0.096 local terms energy: -83.816049 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -9.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -128.309633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.309633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.309633 (E_RNA) where: Base-Base interactions energy: -41.898 where: short stacking energy: -39.115 Base-Backbone interact. energy: -0.403 local terms energy: -86.008906 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -119.319658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.319658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.319658 (E_RNA) where: Base-Base interactions energy: -44.316 where: short stacking energy: -44.133 Base-Backbone interact. energy: -0.177 local terms energy: -74.827154 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -15.888 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: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -266.104168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.104168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.104168 (E_RNA) where: Base-Base interactions energy: -146.686 where: short stacking energy: -127.625 Base-Backbone interact. energy: -0.182 local terms energy: -119.236011 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -214.315009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.315009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.315009 (E_RNA) where: Base-Base interactions energy: -112.281 where: short stacking energy: -107.463 Base-Backbone interact. energy: -0.441 local terms energy: -101.593681 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -243.301579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.301579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.301579 (E_RNA) where: Base-Base interactions energy: -134.339 where: short stacking energy: -126.899 Base-Backbone interact. energy: -0.171 local terms energy: -108.791071 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -210.388646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.388646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.388646 (E_RNA) where: Base-Base interactions energy: -109.090 where: short stacking energy: -108.030 Base-Backbone interact. energy: -0.887 local terms energy: -100.412114 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -179.965398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.965398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.965398 (E_RNA) where: Base-Base interactions energy: -88.699 where: short stacking energy: -88.699 Base-Backbone interact. energy: -0.262 local terms energy: -91.004351 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -8.638 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: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -171.799042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.799042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.799042 (E_RNA) where: Base-Base interactions energy: -84.943 where: short stacking energy: -85.103 Base-Backbone interact. energy: -0.218 local terms energy: -86.638100 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -3.494 tors. eta vs tors. theta energy: -15.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -139.583638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.583638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.583638 (E_RNA) where: Base-Base interactions energy: -60.481 where: short stacking energy: -56.478 Base-Backbone interact. energy: 0.618 local terms energy: -79.720153 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -10.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -151.122014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.122014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.122014 (E_RNA) where: Base-Base interactions energy: -67.999 where: short stacking energy: -67.999 Base-Backbone interact. energy: -0.006 local terms energy: -83.116711 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -128.593279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.593279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.593279 (E_RNA) where: Base-Base interactions energy: -52.478 where: short stacking energy: -50.462 Base-Backbone interact. energy: -0.832 local terms energy: -75.283508 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -118.506131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.506131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.506131 (E_RNA) where: Base-Base interactions energy: -44.237 where: short stacking energy: -45.337 Base-Backbone interact. energy: -0.414 local terms energy: -73.855109 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: 0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -284.812937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.812937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.812937 (E_RNA) where: Base-Base interactions energy: -160.871 where: short stacking energy: -126.096 Base-Backbone interact. energy: -0.724 local terms energy: -123.217184 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -220.968329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.968329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.968329 (E_RNA) where: Base-Base interactions energy: -107.778 where: short stacking energy: -107.778 Base-Backbone interact. energy: -0.024 local terms energy: -113.166907 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -201.701462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.701462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.701462 (E_RNA) where: Base-Base interactions energy: -103.891 where: short stacking energy: -83.636 Base-Backbone interact. energy: -0.177 local terms energy: -97.632841 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -16.122 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: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -174.520082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.520082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.520082 (E_RNA) where: Base-Base interactions energy: -74.027 where: short stacking energy: -71.139 Base-Backbone interact. energy: -0.624 local terms energy: -99.869423 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -15.305 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: 121 Temperature: 1.100000 Total energy: -176.449856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.449856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.449856 (E_RNA) where: Base-Base interactions energy: -88.494 where: short stacking energy: -87.806 Base-Backbone interact. energy: -0.365 local terms energy: -87.590405 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -144.245576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.245576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.245576 (E_RNA) where: Base-Base interactions energy: -62.071 where: short stacking energy: -57.017 Base-Backbone interact. energy: -0.269 local terms energy: -81.905946 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -148.807947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.807947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.807947 (E_RNA) where: Base-Base interactions energy: -63.861 where: short stacking energy: -58.629 Base-Backbone interact. energy: -0.179 local terms energy: -84.768022 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -130.024655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.024655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.024655 (E_RNA) where: Base-Base interactions energy: -45.025 where: short stacking energy: -43.476 Base-Backbone interact. energy: -3.098 local terms energy: -81.901190 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -125.676813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.676813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.676813 (E_RNA) where: Base-Base interactions energy: -64.994 where: short stacking energy: -64.994 Base-Backbone interact. energy: -0.475 local terms energy: -60.207248 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: 0.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -115.616405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.616405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.616405 (E_RNA) where: Base-Base interactions energy: -49.000 where: short stacking energy: -48.050 Base-Backbone interact. energy: -0.449 local terms energy: -66.167127 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -4.365 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: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -271.731929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.731929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.731929 (E_RNA) where: Base-Base interactions energy: -149.819 where: short stacking energy: -121.087 Base-Backbone interact. energy: -0.997 local terms energy: -120.915776 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -210.367439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.367439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.367439 (E_RNA) where: Base-Base interactions energy: -101.179 where: short stacking energy: -101.179 Base-Backbone interact. energy: -0.046 local terms energy: -109.142694 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -207.246153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.246153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.246153 (E_RNA) where: Base-Base interactions energy: -112.545 where: short stacking energy: -107.514 Base-Backbone interact. energy: -1.097 local terms energy: -93.604876 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -10.898 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: 122 Temperature: 1.050000 Total energy: -183.891951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.891951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.891951 (E_RNA) where: Base-Base interactions energy: -89.095 where: short stacking energy: -87.689 Base-Backbone interact. energy: -0.096 local terms energy: -94.701106 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -16.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -186.396617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.396617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.396617 (E_RNA) where: Base-Base interactions energy: -87.649 where: short stacking energy: -86.933 Base-Backbone interact. energy: -0.002 local terms energy: -98.745863 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -153.504634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.504634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.504634 (E_RNA) where: Base-Base interactions energy: -68.715 where: short stacking energy: -68.715 Base-Backbone interact. energy: -0.193 local terms energy: -84.597049 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -138.289454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.289454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.289454 (E_RNA) where: Base-Base interactions energy: -53.482 where: short stacking energy: -53.482 Base-Backbone interact. energy: -0.246 local terms energy: -84.561657 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -5.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -134.600931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.600931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.600931 (E_RNA) where: Base-Base interactions energy: -58.462 where: short stacking energy: -57.798 Base-Backbone interact. energy: 1.284 local terms energy: -77.423299 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -13.613 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: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -131.945205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.945205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.945205 (E_RNA) where: Base-Base interactions energy: -59.350 where: short stacking energy: -51.352 Base-Backbone interact. energy: -0.040 local terms energy: -72.555584 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -6.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -117.268787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.268787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.268787 (E_RNA) where: Base-Base interactions energy: -48.409 where: short stacking energy: -48.409 Base-Backbone interact. energy: -0.197 local terms energy: -68.662754 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -8.165 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: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -265.905999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.905999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.905999 (E_RNA) where: Base-Base interactions energy: -152.646 where: short stacking energy: -121.741 Base-Backbone interact. energy: -0.117 local terms energy: -113.143117 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -224.182347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.182347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.182347 (E_RNA) where: Base-Base interactions energy: -116.929 where: short stacking energy: -116.929 Base-Backbone interact. energy: -0.075 local terms energy: -107.177945 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -188.347688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.347688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.347688 (E_RNA) where: Base-Base interactions energy: -101.892 where: short stacking energy: -100.303 Base-Backbone interact. energy: -0.136 local terms energy: -86.319025 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -14.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -196.505391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.505391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.505391 (E_RNA) where: Base-Base interactions energy: -95.376 where: short stacking energy: -94.526 Base-Backbone interact. energy: -0.043 local terms energy: -101.086477 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -157.007793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.007793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.007793 (E_RNA) where: Base-Base interactions energy: -66.036 where: short stacking energy: -64.296 Base-Backbone interact. energy: -0.433 local terms energy: -90.538015 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -14.214 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: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -153.047504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.047504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.047504 (E_RNA) where: Base-Base interactions energy: -66.718 where: short stacking energy: -63.929 Base-Backbone interact. energy: -0.294 local terms energy: -86.035460 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -8.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -137.864403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.864403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.864403 (E_RNA) where: Base-Base interactions energy: -68.477 where: short stacking energy: -57.694 Base-Backbone interact. energy: 3.875 local terms energy: -73.262497 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -8.331 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: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -128.513383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.513383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.513383 (E_RNA) where: Base-Base interactions energy: -64.352 where: short stacking energy: -62.478 Base-Backbone interact. energy: 1.206 local terms energy: -65.367306 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: -8.438 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: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -122.895205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.895205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.895205 (E_RNA) where: Base-Base interactions energy: -52.395 where: short stacking energy: -49.894 Base-Backbone interact. energy: -0.688 local terms energy: -69.812062 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -119.504214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.504214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.504214 (E_RNA) where: Base-Base interactions energy: -42.566 where: short stacking energy: -42.566 Base-Backbone interact. energy: -0.219 local terms energy: -76.719465 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -237.592574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.592574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.592574 (E_RNA) where: Base-Base interactions energy: -129.739 where: short stacking energy: -98.127 Base-Backbone interact. energy: 0.112 local terms energy: -107.965577 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -226.694751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.694751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.694751 (E_RNA) where: Base-Base interactions energy: -112.675 where: short stacking energy: -110.048 Base-Backbone interact. energy: -0.661 local terms energy: -113.359102 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -200.325886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.325886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.325886 (E_RNA) where: Base-Base interactions energy: -105.887 where: short stacking energy: -98.516 Base-Backbone interact. energy: -0.818 local terms energy: -93.620915 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -22.057 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: 124 Temperature: 1.050000 Total energy: -169.458235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.458235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.458235 (E_RNA) where: Base-Base interactions energy: -79.721 where: short stacking energy: -79.083 Base-Backbone interact. energy: -0.332 local terms energy: -89.404378 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -15.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -173.983732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.983732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.983732 (E_RNA) where: Base-Base interactions energy: -79.025 where: short stacking energy: -75.740 Base-Backbone interact. energy: 1.727 local terms energy: -96.686137 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -16.763 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: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -146.892780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.892780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.892780 (E_RNA) where: Base-Base interactions energy: -61.997 where: short stacking energy: -61.997 Base-Backbone interact. energy: 0.345 local terms energy: -85.240581 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -7.855 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: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -153.613265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.613265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.613265 (E_RNA) where: Base-Base interactions energy: -72.816 where: short stacking energy: -67.597 Base-Backbone interact. energy: -1.027 local terms energy: -79.770496 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -12.414 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: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -143.592627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.592627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.592627 (E_RNA) where: Base-Base interactions energy: -56.362 where: short stacking energy: -50.833 Base-Backbone interact. energy: -0.190 local terms energy: -87.039942 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -5.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -133.030192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.030192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.030192 (E_RNA) where: Base-Base interactions energy: -57.071 where: short stacking energy: -55.066 Base-Backbone interact. energy: -0.268 local terms energy: -75.691174 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -7.951 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: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -112.152165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.152165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.152165 (E_RNA) where: Base-Base interactions energy: -34.280 where: short stacking energy: -34.280 Base-Backbone interact. energy: -0.204 local terms energy: -77.668280 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -2.809 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: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -274.563280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.563280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.563280 (E_RNA) where: Base-Base interactions energy: -152.281 where: short stacking energy: -120.826 Base-Backbone interact. energy: -0.710 local terms energy: -121.572789 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -232.961274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.961274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.961274 (E_RNA) where: Base-Base interactions energy: -124.037 where: short stacking energy: -119.242 Base-Backbone interact. energy: -0.101 local terms energy: -108.823363 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -196.446773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.446773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.446773 (E_RNA) where: Base-Base interactions energy: -97.254 where: short stacking energy: -96.162 Base-Backbone interact. energy: -0.032 local terms energy: -99.161019 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -196.918904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.918904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.918904 (E_RNA) where: Base-Base interactions energy: -105.115 where: short stacking energy: -104.397 Base-Backbone interact. energy: -0.268 local terms energy: -91.535977 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -177.170112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.170112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.170112 (E_RNA) where: Base-Base interactions energy: -85.677 where: short stacking energy: -81.667 Base-Backbone interact. energy: -0.430 local terms energy: -91.063198 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -158.799098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.799098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.799098 (E_RNA) where: Base-Base interactions energy: -69.859 where: short stacking energy: -68.143 Base-Backbone interact. energy: -0.115 local terms energy: -88.825591 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -15.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -159.570042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.570042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.570042 (E_RNA) where: Base-Base interactions energy: -76.739 where: short stacking energy: -76.739 Base-Backbone interact. energy: -0.133 local terms energy: -82.698008 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -14.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -150.953847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.953847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.953847 (E_RNA) where: Base-Base interactions energy: -64.124 where: short stacking energy: -61.565 Base-Backbone interact. energy: -0.508 local terms energy: -86.322040 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -6.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -128.242785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.242785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.242785 (E_RNA) where: Base-Base interactions energy: -64.499 where: short stacking energy: -53.430 Base-Backbone interact. energy: -0.678 local terms energy: -63.065807 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -2.841 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: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -123.540258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.540258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.540258 (E_RNA) where: Base-Base interactions energy: -47.506 where: short stacking energy: -47.506 Base-Backbone interact. energy: 0.365 local terms energy: -76.399110 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -266.213948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.213948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.213948 (E_RNA) where: Base-Base interactions energy: -151.349 where: short stacking energy: -116.054 Base-Backbone interact. energy: -0.356 local terms energy: -114.508823 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -31.951 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: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -223.795870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.795870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.795870 (E_RNA) where: Base-Base interactions energy: -118.717 where: short stacking energy: -104.501 Base-Backbone interact. energy: -0.073 local terms energy: -105.006266 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -215.334959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.334959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.334959 (E_RNA) where: Base-Base interactions energy: -114.928 where: short stacking energy: -107.251 Base-Backbone interact. energy: -0.707 local terms energy: -99.700369 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -22.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -185.788226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.788226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.788226 (E_RNA) where: Base-Base interactions energy: -89.439 where: short stacking energy: -86.026 Base-Backbone interact. energy: -0.029 local terms energy: -96.320523 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -18.517 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: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -145.688851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.688851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.688851 (E_RNA) where: Base-Base interactions energy: -70.083 where: short stacking energy: -69.922 Base-Backbone interact. energy: -0.091 local terms energy: -75.515166 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -11.842 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: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -159.480408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.480408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.480408 (E_RNA) where: Base-Base interactions energy: -72.557 where: short stacking energy: -70.736 Base-Backbone interact. energy: -1.188 local terms energy: -85.735820 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -10.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -138.118994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.118994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.118994 (E_RNA) where: Base-Base interactions energy: -56.076 where: short stacking energy: -55.071 Base-Backbone interact. energy: -0.171 local terms energy: -81.871868 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -12.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -126.841017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.841017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.841017 (E_RNA) where: Base-Base interactions energy: -52.538 where: short stacking energy: -52.538 Base-Backbone interact. energy: -0.389 local terms energy: -73.914038 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -9.093 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: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -145.252218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.252218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.252218 (E_RNA) where: Base-Base interactions energy: -68.403 where: short stacking energy: -68.403 Base-Backbone interact. energy: -0.217 local terms energy: -76.631775 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -15.162 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: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -117.092453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.092453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.092453 (E_RNA) where: Base-Base interactions energy: -48.719 where: short stacking energy: -46.359 Base-Backbone interact. energy: -0.280 local terms energy: -68.093050 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -11.274 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: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -241.405361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.405361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.405361 (E_RNA) where: Base-Base interactions energy: -122.119 where: short stacking energy: -102.368 Base-Backbone interact. energy: -0.659 local terms energy: -118.627500 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -226.327665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.327665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.327665 (E_RNA) where: Base-Base interactions energy: -115.796 where: short stacking energy: -114.268 Base-Backbone interact. energy: 0.453 local terms energy: -110.985057 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -28.679 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: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -208.820386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.820386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.820386 (E_RNA) where: Base-Base interactions energy: -97.974 where: short stacking energy: -93.183 Base-Backbone interact. energy: 0.402 local terms energy: -111.247853 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -171.355198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.355198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.355198 (E_RNA) where: Base-Base interactions energy: -89.913 where: short stacking energy: -89.913 Base-Backbone interact. energy: -1.018 local terms energy: -80.423799 where: bonds (distance) C4'-P energy: -10.420 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -17.736 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: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -166.343877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.343877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.343877 (E_RNA) where: Base-Base interactions energy: -78.161 where: short stacking energy: -76.361 Base-Backbone interact. energy: 0.929 local terms energy: -89.112192 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -13.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -179.910958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.910958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.910958 (E_RNA) where: Base-Base interactions energy: -87.077 where: short stacking energy: -81.513 Base-Backbone interact. energy: -0.184 local terms energy: -92.649787 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -153.521769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.521769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.521769 (E_RNA) where: Base-Base interactions energy: -61.769 where: short stacking energy: -61.769 Base-Backbone interact. energy: -0.218 local terms energy: -91.534778 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -145.739569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.739569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.739569 (E_RNA) where: Base-Base interactions energy: -66.348 where: short stacking energy: -66.348 Base-Backbone interact. energy: -0.098 local terms energy: -79.294012 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -11.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -126.759645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.759645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.759645 (E_RNA) where: Base-Base interactions energy: -60.696 where: short stacking energy: -59.676 Base-Backbone interact. energy: -0.287 local terms energy: -65.776692 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -6.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -128.226693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.226693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.226693 (E_RNA) where: Base-Base interactions energy: -63.778 where: short stacking energy: -62.315 Base-Backbone interact. energy: 1.565 local terms energy: -66.014288 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -233.791605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.791605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.791605 (E_RNA) where: Base-Base interactions energy: -121.086 where: short stacking energy: -121.086 Base-Backbone interact. energy: -0.392 local terms energy: -112.312921 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -243.794829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.794829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.794829 (E_RNA) where: Base-Base interactions energy: -131.575 where: short stacking energy: -100.946 Base-Backbone interact. energy: -1.109 local terms energy: -111.110694 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -207.867487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.867487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.867487 (E_RNA) where: Base-Base interactions energy: -100.569 where: short stacking energy: -100.038 Base-Backbone interact. energy: -0.199 local terms energy: -107.099426 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -181.494109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.494109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.494109 (E_RNA) where: Base-Base interactions energy: -95.803 where: short stacking energy: -95.803 Base-Backbone interact. energy: -0.204 local terms energy: -85.487369 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -14.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -169.852271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.852271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.852271 (E_RNA) where: Base-Base interactions energy: -75.920 where: short stacking energy: -75.920 Base-Backbone interact. energy: -0.110 local terms energy: -93.822625 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -11.367 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: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -145.819028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.819028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.819028 (E_RNA) where: Base-Base interactions energy: -63.851 where: short stacking energy: -63.851 Base-Backbone interact. energy: -0.149 local terms energy: -81.818991 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -4.483 tors. eta vs tors. theta energy: -16.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -144.969012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.969012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.969012 (E_RNA) where: Base-Base interactions energy: -68.820 where: short stacking energy: -65.753 Base-Backbone interact. energy: -0.228 local terms energy: -75.920573 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -9.829 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: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -133.038125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.038125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.038125 (E_RNA) where: Base-Base interactions energy: -54.500 where: short stacking energy: -52.678 Base-Backbone interact. energy: -0.292 local terms energy: -78.245609 where: bonds (distance) C4'-P energy: -8.690 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -14.218 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: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -123.957503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.957503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.957503 (E_RNA) where: Base-Base interactions energy: -53.032 where: short stacking energy: -52.857 Base-Backbone interact. energy: -0.739 local terms energy: -70.186175 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -125.555358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.555358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.555358 (E_RNA) where: Base-Base interactions energy: -45.625 where: short stacking energy: -43.975 Base-Backbone interact. energy: -0.197 local terms energy: -79.733474 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -233.156609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.156609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.156609 (E_RNA) where: Base-Base interactions energy: -119.030 where: short stacking energy: -118.356 Base-Backbone interact. energy: -0.059 local terms energy: -114.067857 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -249.053836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.053836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.053836 (E_RNA) where: Base-Base interactions energy: -137.096 where: short stacking energy: -116.951 Base-Backbone interact. energy: -1.823 local terms energy: -110.135220 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -29.938 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: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -201.735041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.735041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.735041 (E_RNA) where: Base-Base interactions energy: -101.635 where: short stacking energy: -100.807 Base-Backbone interact. energy: -0.900 local terms energy: -99.199796 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -194.352174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.352174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.352174 (E_RNA) where: Base-Base interactions energy: -98.580 where: short stacking energy: -97.675 Base-Backbone interact. energy: -0.113 local terms energy: -95.659255 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -162.015008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.015008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.015008 (E_RNA) where: Base-Base interactions energy: -79.947 where: short stacking energy: -79.947 Base-Backbone interact. energy: -0.146 local terms energy: -81.921883 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -12.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -153.073705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.073705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.073705 (E_RNA) where: Base-Base interactions energy: -65.536 where: short stacking energy: -66.036 Base-Backbone interact. energy: -0.024 local terms energy: -87.514460 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -9.557 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: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -127.158794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.158794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.158794 (E_RNA) where: Base-Base interactions energy: -53.497 where: short stacking energy: -56.297 Base-Backbone interact. energy: -1.028 local terms energy: -72.633314 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -2.881 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: 129 Temperature: 1.250000 Total energy: -115.723529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.723529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.723529 (E_RNA) where: Base-Base interactions energy: -49.854 where: short stacking energy: -47.682 Base-Backbone interact. energy: -0.204 local terms energy: -65.665416 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -0.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -143.893170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.893170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.893170 (E_RNA) where: Base-Base interactions energy: -66.648 where: short stacking energy: -66.648 Base-Backbone interact. energy: -0.066 local terms energy: -77.178765 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -9.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -126.506705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.506705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.506705 (E_RNA) where: Base-Base interactions energy: -51.943 where: short stacking energy: -48.732 Base-Backbone interact. energy: -0.227 local terms energy: -74.336558 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -3.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -255.697982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.697982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.697982 (E_RNA) where: Base-Base interactions energy: -140.276 where: short stacking energy: -116.646 Base-Backbone interact. energy: -0.289 local terms energy: -115.133048 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -237.088776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.088776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.088776 (E_RNA) where: Base-Base interactions energy: -119.515 where: short stacking energy: -119.515 Base-Backbone interact. energy: -0.003 local terms energy: -117.570664 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -221.556037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.556037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.556037 (E_RNA) where: Base-Base interactions energy: -118.931 where: short stacking energy: -118.663 Base-Backbone interact. energy: -0.212 local terms energy: -102.413296 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -29.155 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: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -163.196433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.196433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.196433 (E_RNA) where: Base-Base interactions energy: -74.802 where: short stacking energy: -74.802 Base-Backbone interact. energy: -0.430 local terms energy: -87.963675 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -16.088 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: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -174.242285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.242285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.242285 (E_RNA) where: Base-Base interactions energy: -87.250 where: short stacking energy: -87.250 Base-Backbone interact. energy: 2.334 local terms energy: -89.326296 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -15.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -144.801032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.801032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.801032 (E_RNA) where: Base-Base interactions energy: -63.837 where: short stacking energy: -63.837 Base-Backbone interact. energy: 2.687 local terms energy: -83.651078 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -13.258 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: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -152.749589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.749589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.749589 (E_RNA) where: Base-Base interactions energy: -67.744 where: short stacking energy: -63.832 Base-Backbone interact. energy: -0.099 local terms energy: -84.906263 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -14.887 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: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -120.127672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.127672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.127672 (E_RNA) where: Base-Base interactions energy: -49.405 where: short stacking energy: -48.073 Base-Backbone interact. energy: -0.172 local terms energy: -70.550626 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -5.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -132.858427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.858427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.858427 (E_RNA) where: Base-Base interactions energy: -59.321 where: short stacking energy: -59.321 Base-Backbone interact. energy: -0.161 local terms energy: -73.376673 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -122.973161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.973161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.973161 (E_RNA) where: Base-Base interactions energy: -46.463 where: short stacking energy: -46.663 Base-Backbone interact. energy: -0.194 local terms energy: -76.316389 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -14.022 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: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -264.944134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.944134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.944134 (E_RNA) where: Base-Base interactions energy: -147.774 where: short stacking energy: -110.709 Base-Backbone interact. energy: -2.348 local terms energy: -114.822206 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -28.470 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: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -229.276461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.276461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.276461 (E_RNA) where: Base-Base interactions energy: -115.879 where: short stacking energy: -114.403 Base-Backbone interact. energy: 0.485 local terms energy: -113.881857 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -32.242 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: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -223.365915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.365915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.365915 (E_RNA) where: Base-Base interactions energy: -116.881 where: short stacking energy: -116.182 Base-Backbone interact. energy: -0.036 local terms energy: -106.449520 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -182.928553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.928553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.928553 (E_RNA) where: Base-Base interactions energy: -87.332 where: short stacking energy: -86.490 Base-Backbone interact. energy: -0.083 local terms energy: -95.513855 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -12.870 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: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -167.597212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.597212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.597212 (E_RNA) where: Base-Base interactions energy: -82.618 where: short stacking energy: -80.985 Base-Backbone interact. energy: -0.077 local terms energy: -84.901562 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -144.979335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.979335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.979335 (E_RNA) where: Base-Base interactions energy: -70.542 where: short stacking energy: -60.841 Base-Backbone interact. energy: -0.280 local terms energy: -74.156454 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -11.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -145.860010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.860010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.860010 (E_RNA) where: Base-Base interactions energy: -62.749 where: short stacking energy: -62.625 Base-Backbone interact. energy: 0.395 local terms energy: -83.505381 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -9.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -138.073092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.073092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.073092 (E_RNA) where: Base-Base interactions energy: -67.146 where: short stacking energy: -66.825 Base-Backbone interact. energy: -0.655 local terms energy: -70.272006 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -12.851 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: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -129.392344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.392344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.392344 (E_RNA) where: Base-Base interactions energy: -63.230 where: short stacking energy: -60.734 Base-Backbone interact. energy: -0.117 local terms energy: -66.045319 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -7.831 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: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -118.370510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.370510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.370510 (E_RNA) where: Base-Base interactions energy: -45.966 where: short stacking energy: -45.062 Base-Backbone interact. energy: -1.386 local terms energy: -71.018166 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -250.239777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.239777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.239777 (E_RNA) where: Base-Base interactions energy: -129.853 where: short stacking energy: -109.747 Base-Backbone interact. energy: 0.045 local terms energy: -120.432286 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -212.954477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.954477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.954477 (E_RNA) where: Base-Base interactions energy: -101.985 where: short stacking energy: -101.985 Base-Backbone interact. energy: -0.004 local terms energy: -110.964945 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -199.862870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.862870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.862870 (E_RNA) where: Base-Base interactions energy: -97.731 where: short stacking energy: -97.700 Base-Backbone interact. energy: -0.173 local terms energy: -101.958357 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -202.382767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.382767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.382767 (E_RNA) where: Base-Base interactions energy: -95.153 where: short stacking energy: -88.384 Base-Backbone interact. energy: -0.481 local terms energy: -106.749417 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -18.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -175.772402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.772402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.772402 (E_RNA) where: Base-Base interactions energy: -78.711 where: short stacking energy: -78.711 Base-Backbone interact. energy: -0.021 local terms energy: -97.040259 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -16.659 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: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -173.422889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.422889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.422889 (E_RNA) where: Base-Base interactions energy: -78.810 where: short stacking energy: -78.810 Base-Backbone interact. energy: -0.824 local terms energy: -93.788725 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -156.920779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.920779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.920779 (E_RNA) where: Base-Base interactions energy: -80.055 where: short stacking energy: -79.805 Base-Backbone interact. energy: -0.582 local terms energy: -76.284075 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -10.506 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: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -126.443274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.443274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.443274 (E_RNA) where: Base-Base interactions energy: -52.244 where: short stacking energy: -48.485 Base-Backbone interact. energy: 1.982 local terms energy: -76.182106 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -125.053461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.053461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.053461 (E_RNA) where: Base-Base interactions energy: -59.718 where: short stacking energy: -59.718 Base-Backbone interact. energy: -0.177 local terms energy: -65.159053 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -126.384207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.384207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.384207 (E_RNA) where: Base-Base interactions energy: -49.902 where: short stacking energy: -50.002 Base-Backbone interact. energy: 0.340 local terms energy: -76.822386 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -6.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -259.866444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.866444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.866444 (E_RNA) where: Base-Base interactions energy: -144.360 where: short stacking energy: -122.388 Base-Backbone interact. energy: -0.984 local terms energy: -114.522343 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -29.588 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: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -205.044778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.044778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.044778 (E_RNA) where: Base-Base interactions energy: -102.708 where: short stacking energy: -89.214 Base-Backbone interact. energy: -1.284 local terms energy: -101.052516 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -17.359 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: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -217.917286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.917286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.917286 (E_RNA) where: Base-Base interactions energy: -107.452 where: short stacking energy: -107.452 Base-Backbone interact. energy: -0.000 local terms energy: -110.464725 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -25.290 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: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -181.654480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.654480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.654480 (E_RNA) where: Base-Base interactions energy: -79.644 where: short stacking energy: -79.644 Base-Backbone interact. energy: -0.103 local terms energy: -101.907357 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -18.206 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: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -188.434354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.434354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.434354 (E_RNA) where: Base-Base interactions energy: -90.208 where: short stacking energy: -89.066 Base-Backbone interact. energy: -0.152 local terms energy: -98.074522 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -166.659154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.659154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.659154 (E_RNA) where: Base-Base interactions energy: -78.091 where: short stacking energy: -77.878 Base-Backbone interact. energy: -0.137 local terms energy: -88.431432 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -10.173 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: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -168.315182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.315182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.315182 (E_RNA) where: Base-Base interactions energy: -82.156 where: short stacking energy: -81.841 Base-Backbone interact. energy: -0.050 local terms energy: -86.108759 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -14.285 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: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -142.427443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.427443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.427443 (E_RNA) where: Base-Base interactions energy: -65.370 where: short stacking energy: -65.370 Base-Backbone interact. energy: -0.049 local terms energy: -77.008950 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -9.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -145.496187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.496187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.496187 (E_RNA) where: Base-Base interactions energy: -77.037 where: short stacking energy: -74.460 Base-Backbone interact. energy: -0.260 local terms energy: -68.199197 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -9.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -118.463919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.463919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.463919 (E_RNA) where: Base-Base interactions energy: -43.022 where: short stacking energy: -43.122 Base-Backbone interact. energy: -0.208 local terms energy: -75.233971 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -15.464 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: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -264.403126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.403126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.403126 (E_RNA) where: Base-Base interactions energy: -151.083 where: short stacking energy: -118.159 Base-Backbone interact. energy: -2.098 local terms energy: -111.222605 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -27.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -208.416941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.416941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.416941 (E_RNA) where: Base-Base interactions energy: -94.749 where: short stacking energy: -94.749 Base-Backbone interact. energy: 1.415 local terms energy: -115.083118 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -211.005324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.005324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.005324 (E_RNA) where: Base-Base interactions energy: -107.220 where: short stacking energy: -101.913 Base-Backbone interact. energy: -0.118 local terms energy: -103.667457 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -195.048908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.048908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.048908 (E_RNA) where: Base-Base interactions energy: -93.722 where: short stacking energy: -89.242 Base-Backbone interact. energy: -0.032 local terms energy: -101.294767 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -12.905 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: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -173.407754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.407754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.407754 (E_RNA) where: Base-Base interactions energy: -84.542 where: short stacking energy: -83.507 Base-Backbone interact. energy: -0.468 local terms energy: -88.398088 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -13.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -173.440619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.440619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.440619 (E_RNA) where: Base-Base interactions energy: -79.507 where: short stacking energy: -76.732 Base-Backbone interact. energy: -0.193 local terms energy: -93.740065 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -19.802 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: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -150.462130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.462130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.462130 (E_RNA) where: Base-Base interactions energy: -62.208 where: short stacking energy: -59.947 Base-Backbone interact. energy: -1.055 local terms energy: -87.198526 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -8.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -148.679273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.679273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.679273 (E_RNA) where: Base-Base interactions energy: -70.645 where: short stacking energy: -68.637 Base-Backbone interact. energy: -1.065 local terms energy: -76.968911 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -9.401 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: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -119.581287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.581287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.581287 (E_RNA) where: Base-Base interactions energy: -47.914 where: short stacking energy: -42.668 Base-Backbone interact. energy: 1.388 local terms energy: -73.055958 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -109.177348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.177348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.177348 (E_RNA) where: Base-Base interactions energy: -44.826 where: short stacking energy: -45.226 Base-Backbone interact. energy: -0.949 local terms energy: -63.401946 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -2.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -255.949125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.949125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.949125 (E_RNA) where: Base-Base interactions energy: -142.330 where: short stacking energy: -113.854 Base-Backbone interact. energy: -0.035 local terms energy: -113.584097 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -32.008 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: 135 Temperature: 0.950000 Total energy: -202.969888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.969888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.969888 (E_RNA) where: Base-Base interactions energy: -100.782 where: short stacking energy: -91.994 Base-Backbone interact. energy: -1.454 local terms energy: -100.733822 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -16.621 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: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -180.817312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.817312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.817312 (E_RNA) where: Base-Base interactions energy: -86.985 where: short stacking energy: -75.591 Base-Backbone interact. energy: -0.230 local terms energy: -93.602377 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -14.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -183.970928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.970928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.970928 (E_RNA) where: Base-Base interactions energy: -90.217 where: short stacking energy: -89.532 Base-Backbone interact. energy: 0.043 local terms energy: -93.796610 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -14.959 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: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -177.816155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.816155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.816155 (E_RNA) where: Base-Base interactions energy: -81.854 where: short stacking energy: -72.337 Base-Backbone interact. energy: -0.241 local terms energy: -95.721622 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -155.309801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.309801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.309801 (E_RNA) where: Base-Base interactions energy: -63.762 where: short stacking energy: -61.733 Base-Backbone interact. energy: -0.451 local terms energy: -91.097266 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -10.167 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: 135 Temperature: 1.200000 Total energy: -136.913849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.913849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.913849 (E_RNA) where: Base-Base interactions energy: -52.405 where: short stacking energy: -49.531 Base-Backbone interact. energy: -0.229 local terms energy: -84.280384 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -9.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -127.902034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.902034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.902034 (E_RNA) where: Base-Base interactions energy: -52.706 where: short stacking energy: -52.435 Base-Backbone interact. energy: 1.497 local terms energy: -76.693143 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: -5.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -119.180711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.180711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.180711 (E_RNA) where: Base-Base interactions energy: -38.959 where: short stacking energy: -37.643 Base-Backbone interact. energy: -0.097 local terms energy: -80.124951 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -0.383 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: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -117.103804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.103804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.103804 (E_RNA) where: Base-Base interactions energy: -48.811 where: short stacking energy: -41.254 Base-Backbone interact. energy: -0.798 local terms energy: -67.494591 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -246.495075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.495075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.495075 (E_RNA) where: Base-Base interactions energy: -136.861 where: short stacking energy: -117.496 Base-Backbone interact. energy: -0.267 local terms energy: -109.367048 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -226.879028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.879028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.879028 (E_RNA) where: Base-Base interactions energy: -119.045 where: short stacking energy: -109.752 Base-Backbone interact. energy: -0.601 local terms energy: -107.232801 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -26.889 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: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -193.918673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.918673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.918673 (E_RNA) where: Base-Base interactions energy: -97.747 where: short stacking energy: -97.451 Base-Backbone interact. energy: -0.083 local terms energy: -96.088281 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -18.525 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: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -181.229512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.229512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.229512 (E_RNA) where: Base-Base interactions energy: -87.424 where: short stacking energy: -87.424 Base-Backbone interact. energy: -0.016 local terms energy: -93.789106 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -12.039 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: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -179.881749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.881749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.881749 (E_RNA) where: Base-Base interactions energy: -85.308 where: short stacking energy: -85.308 Base-Backbone interact. energy: -0.930 local terms energy: -93.643844 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -18.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -156.324803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.324803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.324803 (E_RNA) where: Base-Base interactions energy: -69.330 where: short stacking energy: -64.826 Base-Backbone interact. energy: -0.999 local terms energy: -85.995226 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -11.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -133.768304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.768304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.768304 (E_RNA) where: Base-Base interactions energy: -55.513 where: short stacking energy: -55.087 Base-Backbone interact. energy: -0.259 local terms energy: -77.995874 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -7.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -128.742158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.742158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.742158 (E_RNA) where: Base-Base interactions energy: -57.478 where: short stacking energy: -57.181 Base-Backbone interact. energy: -0.063 local terms energy: -71.201071 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -117.959577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.959577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.959577 (E_RNA) where: Base-Base interactions energy: -49.064 where: short stacking energy: -48.872 Base-Backbone interact. energy: 0.132 local terms energy: -69.028436 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -16.225 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: 136 Temperature: 1.350000 Total energy: -131.795899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.795899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.795899 (E_RNA) where: Base-Base interactions energy: -57.854 where: short stacking energy: -55.586 Base-Backbone interact. energy: -0.302 local terms energy: -73.640591 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -4.198 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: 137 Temperature: 0.900000 Total energy: -239.804297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.804297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.804297 (E_RNA) where: Base-Base interactions energy: -126.729 where: short stacking energy: -110.189 Base-Backbone interact. energy: -0.583 local terms energy: -112.492434 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -221.937706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.937706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.937706 (E_RNA) where: Base-Base interactions energy: -115.446 where: short stacking energy: -96.018 Base-Backbone interact. energy: -0.693 local terms energy: -105.798529 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -19.891 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: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -194.869356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.869356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.869356 (E_RNA) where: Base-Base interactions energy: -98.783 where: short stacking energy: -97.716 Base-Backbone interact. energy: -0.666 local terms energy: -95.420859 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -21.306 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: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -188.133055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.133055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.133055 (E_RNA) where: Base-Base interactions energy: -91.938 where: short stacking energy: -84.945 Base-Backbone interact. energy: -0.344 local terms energy: -95.850267 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -15.759 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: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -158.589944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.589944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.589944 (E_RNA) where: Base-Base interactions energy: -64.674 where: short stacking energy: -63.547 Base-Backbone interact. energy: 0.275 local terms energy: -94.191823 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -13.862 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: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -150.309103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.309103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.309103 (E_RNA) where: Base-Base interactions energy: -59.599 where: short stacking energy: -59.571 Base-Backbone interact. energy: -0.232 local terms energy: -90.478256 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -13.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -144.491461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.491461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.491461 (E_RNA) where: Base-Base interactions energy: -58.179 where: short stacking energy: -56.956 Base-Backbone interact. energy: -0.175 local terms energy: -86.137196 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -16.581 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: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -146.270576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.270576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.270576 (E_RNA) where: Base-Base interactions energy: -66.995 where: short stacking energy: -66.995 Base-Backbone interact. energy: -0.007 local terms energy: -79.268658 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -11.321 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: 137 Temperature: 1.300000 Total energy: -125.185888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.185888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.185888 (E_RNA) where: Base-Base interactions energy: -50.489 where: short stacking energy: -48.048 Base-Backbone interact. energy: -1.336 local terms energy: -73.361789 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -3.732 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: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -131.192025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.192025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.192025 (E_RNA) where: Base-Base interactions energy: -47.869 where: short stacking energy: -47.431 Base-Backbone interact. energy: -0.329 local terms energy: -82.993820 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -9.170 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: 138 Temperature: 0.900000 Total energy: -221.425372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.425372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.425372 (E_RNA) where: Base-Base interactions energy: -113.387 where: short stacking energy: -102.431 Base-Backbone interact. energy: -0.009 local terms energy: -108.029560 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -237.090695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.090695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.090695 (E_RNA) where: Base-Base interactions energy: -129.271 where: short stacking energy: -117.028 Base-Backbone interact. energy: -1.045 local terms energy: -106.774665 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -191.991372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.991372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.991372 (E_RNA) where: Base-Base interactions energy: -95.378 where: short stacking energy: -95.378 Base-Backbone interact. energy: -0.045 local terms energy: -96.568986 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -14.219 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: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -178.615856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.615856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.615856 (E_RNA) where: Base-Base interactions energy: -82.699 where: short stacking energy: -82.699 Base-Backbone interact. energy: -0.080 local terms energy: -95.836171 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -14.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -170.029907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.029907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.029907 (E_RNA) where: Base-Base interactions energy: -77.813 where: short stacking energy: -77.813 Base-Backbone interact. energy: -0.286 local terms energy: -91.930927 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -177.853347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.853347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.853347 (E_RNA) where: Base-Base interactions energy: -82.324 where: short stacking energy: -79.739 Base-Backbone interact. energy: 0.400 local terms energy: -95.929223 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -17.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -151.533192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.533192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.533192 (E_RNA) where: Base-Base interactions energy: -68.350 where: short stacking energy: -66.782 Base-Backbone interact. energy: 0.292 local terms energy: -83.475351 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -15.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -132.142874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.142874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.142874 (E_RNA) where: Base-Base interactions energy: -49.320 where: short stacking energy: -45.730 Base-Backbone interact. energy: 0.055 local terms energy: -82.877385 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -7.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -125.937583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.937583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.937583 (E_RNA) where: Base-Base interactions energy: -56.406 where: short stacking energy: -56.406 Base-Backbone interact. energy: 2.609 local terms energy: -72.140824 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -122.885898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.885898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.885898 (E_RNA) where: Base-Base interactions energy: -47.635 where: short stacking energy: -43.928 Base-Backbone interact. energy: -0.869 local terms energy: -74.381357 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -234.403037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.403037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.403037 (E_RNA) where: Base-Base interactions energy: -121.783 where: short stacking energy: -94.895 Base-Backbone interact. energy: -0.133 local terms energy: -112.486943 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -15.681 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: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -215.231828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.231828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.231828 (E_RNA) where: Base-Base interactions energy: -108.998 where: short stacking energy: -101.713 Base-Backbone interact. energy: 2.219 local terms energy: -108.453512 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -227.670708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.670708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.670708 (E_RNA) where: Base-Base interactions energy: -116.101 where: short stacking energy: -101.292 Base-Backbone interact. energy: -0.489 local terms energy: -111.080441 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -19.298 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: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -190.639430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.639430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.639430 (E_RNA) where: Base-Base interactions energy: -92.789 where: short stacking energy: -92.789 Base-Backbone interact. energy: -0.078 local terms energy: -97.772307 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -17.129 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: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -164.152770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.152770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.152770 (E_RNA) where: Base-Base interactions energy: -80.272 where: short stacking energy: -78.612 Base-Backbone interact. energy: -0.122 local terms energy: -83.758484 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -13.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -161.049038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.049038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.049038 (E_RNA) where: Base-Base interactions energy: -68.459 where: short stacking energy: -65.932 Base-Backbone interact. energy: -0.060 local terms energy: -92.529905 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -13.628 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: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -123.313079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.313079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.313079 (E_RNA) where: Base-Base interactions energy: -50.787 where: short stacking energy: -49.557 Base-Backbone interact. energy: -0.279 local terms energy: -72.246590 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -3.770 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: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -131.810774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.810774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.810774 (E_RNA) where: Base-Base interactions energy: -44.152 where: short stacking energy: -43.813 Base-Backbone interact. energy: 1.027 local terms energy: -88.685302 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -5.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -150.885801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.885801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.885801 (E_RNA) where: Base-Base interactions energy: -63.986 where: short stacking energy: -62.707 Base-Backbone interact. energy: -0.121 local terms energy: -86.778656 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -16.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -110.620316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.620316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.620316 (E_RNA) where: Base-Base interactions energy: -44.511 where: short stacking energy: -44.064 Base-Backbone interact. energy: 1.460 local terms energy: -67.569907 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: 1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -252.462437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.462437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.462437 (E_RNA) where: Base-Base interactions energy: -140.301 where: short stacking energy: -117.222 Base-Backbone interact. energy: -0.119 local terms energy: -112.041910 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -211.978339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.978339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.978339 (E_RNA) where: Base-Base interactions energy: -104.225 where: short stacking energy: -103.618 Base-Backbone interact. energy: 1.982 local terms energy: -109.735012 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -211.996501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.996501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.996501 (E_RNA) where: Base-Base interactions energy: -109.810 where: short stacking energy: -104.324 Base-Backbone interact. energy: 1.298 local terms energy: -103.484332 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -187.136707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.136707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.136707 (E_RNA) where: Base-Base interactions energy: -88.249 where: short stacking energy: -83.148 Base-Backbone interact. energy: -0.054 local terms energy: -98.833730 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -13.306 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: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -192.055388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.055388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.055388 (E_RNA) where: Base-Base interactions energy: -97.472 where: short stacking energy: -86.187 Base-Backbone interact. energy: -0.434 local terms energy: -94.149455 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -166.043884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.043884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.043884 (E_RNA) where: Base-Base interactions energy: -80.277 where: short stacking energy: -78.542 Base-Backbone interact. energy: -0.263 local terms energy: -85.503786 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -10.144 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: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -151.258637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.258637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.258637 (E_RNA) where: Base-Base interactions energy: -62.563 where: short stacking energy: -62.563 Base-Backbone interact. energy: -0.097 local terms energy: -88.598674 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -7.780 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: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -140.077509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.077509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.077509 (E_RNA) where: Base-Base interactions energy: -59.124 where: short stacking energy: -57.597 Base-Backbone interact. energy: 0.286 local terms energy: -81.238826 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -10.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -114.957928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.957928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.957928 (E_RNA) where: Base-Base interactions energy: -53.064 where: short stacking energy: -51.730 Base-Backbone interact. energy: -0.219 local terms energy: -61.674695 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -0.461 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: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -112.167891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.167891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.167891 (E_RNA) where: Base-Base interactions energy: -48.621 where: short stacking energy: -48.041 Base-Backbone interact. energy: -0.211 local terms energy: -63.335169 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -2.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -250.571183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.571183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.571183 (E_RNA) where: Base-Base interactions energy: -143.377 where: short stacking energy: -125.960 Base-Backbone interact. energy: -0.389 local terms energy: -106.805442 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -29.767 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: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -235.235025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.235025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.235025 (E_RNA) where: Base-Base interactions energy: -127.047 where: short stacking energy: -112.530 Base-Backbone interact. energy: -1.167 local terms energy: -107.020782 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -188.180123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.180123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.180123 (E_RNA) where: Base-Base interactions energy: -92.458 where: short stacking energy: -92.458 Base-Backbone interact. energy: -0.211 local terms energy: -95.510857 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -18.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -188.672008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.672008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.672008 (E_RNA) where: Base-Base interactions energy: -86.945 where: short stacking energy: -85.031 Base-Backbone interact. energy: -0.034 local terms energy: -101.693170 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -19.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -169.592396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.592396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.592396 (E_RNA) where: Base-Base interactions energy: -77.487 where: short stacking energy: -76.983 Base-Backbone interact. energy: -0.156 local terms energy: -91.948895 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -165.176247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.176247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.176247 (E_RNA) where: Base-Base interactions energy: -78.010 where: short stacking energy: -78.002 Base-Backbone interact. energy: -0.405 local terms energy: -86.761458 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -15.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -138.397722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.397722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.397722 (E_RNA) where: Base-Base interactions energy: -50.184 where: short stacking energy: -50.184 Base-Backbone interact. energy: -0.123 local terms energy: -88.090677 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -164.140175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.140175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.140175 (E_RNA) where: Base-Base interactions energy: -79.110 where: short stacking energy: -77.033 Base-Backbone interact. energy: -1.196 local terms energy: -83.834545 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -149.732057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.732057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.732057 (E_RNA) where: Base-Base interactions energy: -69.673 where: short stacking energy: -69.673 Base-Backbone interact. energy: 0.325 local terms energy: -80.383214 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -11.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -119.542473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.542473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.542473 (E_RNA) where: Base-Base interactions energy: -49.675 where: short stacking energy: -49.187 Base-Backbone interact. energy: -0.855 local terms energy: -69.012988 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -265.041955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.041955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.041955 (E_RNA) where: Base-Base interactions energy: -148.538 where: short stacking energy: -124.534 Base-Backbone interact. energy: -0.148 local terms energy: -116.355940 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -34.562 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: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -232.054496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.054496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.054496 (E_RNA) where: Base-Base interactions energy: -125.424 where: short stacking energy: -101.712 Base-Backbone interact. energy: -0.016 local terms energy: -106.614481 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -193.255279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.255279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.255279 (E_RNA) where: Base-Base interactions energy: -93.629 where: short stacking energy: -90.105 Base-Backbone interact. energy: -0.052 local terms energy: -99.574494 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -14.747 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: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -185.325316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.325316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.325316 (E_RNA) where: Base-Base interactions energy: -88.724 where: short stacking energy: -85.916 Base-Backbone interact. energy: -0.117 local terms energy: -96.483724 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -162.195176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.195176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.195176 (E_RNA) where: Base-Base interactions energy: -70.449 where: short stacking energy: -65.196 Base-Backbone interact. energy: -0.128 local terms energy: -91.618765 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -13.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -150.297071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.297071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.297071 (E_RNA) where: Base-Base interactions energy: -72.001 where: short stacking energy: -72.001 Base-Backbone interact. energy: -0.202 local terms energy: -78.093952 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -8.539 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: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -164.359832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.359832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.359832 (E_RNA) where: Base-Base interactions energy: -86.539 where: short stacking energy: -85.129 Base-Backbone interact. energy: 1.121 local terms energy: -78.941870 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -13.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -139.569774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.569774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.569774 (E_RNA) where: Base-Base interactions energy: -53.073 where: short stacking energy: -53.073 Base-Backbone interact. energy: -0.301 local terms energy: -86.195678 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -13.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -117.810183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.810183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.810183 (E_RNA) where: Base-Base interactions energy: -46.515 where: short stacking energy: -47.715 Base-Backbone interact. energy: -0.694 local terms energy: -70.600962 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -6.667 tors. eta vs tors. theta energy: 1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -128.227339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.227339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.227339 (E_RNA) where: Base-Base interactions energy: -58.908 where: short stacking energy: -56.839 Base-Backbone interact. energy: 0.048 local terms energy: -69.367468 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -254.952794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.952794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.952794 (E_RNA) where: Base-Base interactions energy: -136.703 where: short stacking energy: -122.796 Base-Backbone interact. energy: -0.290 local terms energy: -117.959165 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -243.758527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.758527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.758527 (E_RNA) where: Base-Base interactions energy: -132.852 where: short stacking energy: -111.517 Base-Backbone interact. energy: -0.126 local terms energy: -110.780522 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -196.667774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.667774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.667774 (E_RNA) where: Base-Base interactions energy: -99.570 where: short stacking energy: -98.615 Base-Backbone interact. energy: -0.573 local terms energy: -96.524579 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -200.517078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.517078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.517078 (E_RNA) where: Base-Base interactions energy: -98.473 where: short stacking energy: -96.671 Base-Backbone interact. energy: -0.012 local terms energy: -102.032533 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -166.489603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.489603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.489603 (E_RNA) where: Base-Base interactions energy: -76.153 where: short stacking energy: -75.347 Base-Backbone interact. energy: 0.255 local terms energy: -90.591520 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -15.753 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: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -139.676702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.676702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.676702 (E_RNA) where: Base-Base interactions energy: -60.597 where: short stacking energy: -52.550 Base-Backbone interact. energy: -0.136 local terms energy: -78.943596 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -5.279 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: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -155.406433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.406433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.406433 (E_RNA) where: Base-Base interactions energy: -70.758 where: short stacking energy: -69.264 Base-Backbone interact. energy: -0.275 local terms energy: -84.373833 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -10.745 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: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -148.673914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.673914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.673914 (E_RNA) where: Base-Base interactions energy: -65.698 where: short stacking energy: -65.698 Base-Backbone interact. energy: 2.777 local terms energy: -85.752429 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -15.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -123.548979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.548979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.548979 (E_RNA) where: Base-Base interactions energy: -44.976 where: short stacking energy: -44.829 Base-Backbone interact. energy: -1.579 local terms energy: -76.994639 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -9.648 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: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -116.636715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.636715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.636715 (E_RNA) where: Base-Base interactions energy: -53.842 where: short stacking energy: -50.970 Base-Backbone interact. energy: -0.244 local terms energy: -62.550664 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: 2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -252.243355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.243355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.243355 (E_RNA) where: Base-Base interactions energy: -141.552 where: short stacking energy: -107.732 Base-Backbone interact. energy: 1.760 local terms energy: -112.451575 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -242.991423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.991423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.991423 (E_RNA) where: Base-Base interactions energy: -125.907 where: short stacking energy: -107.962 Base-Backbone interact. energy: 0.311 local terms energy: -117.395259 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -232.334416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.334416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.334416 (E_RNA) where: Base-Base interactions energy: -114.545 where: short stacking energy: -114.378 Base-Backbone interact. energy: -0.799 local terms energy: -116.989836 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -201.233569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.233569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.233569 (E_RNA) where: Base-Base interactions energy: -102.556 where: short stacking energy: -101.472 Base-Backbone interact. energy: 0.003 local terms energy: -98.680329 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -22.178 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: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -182.112776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.112776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.112776 (E_RNA) where: Base-Base interactions energy: -94.963 where: short stacking energy: -90.406 Base-Backbone interact. energy: -0.299 local terms energy: -86.850274 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -15.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -176.417765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.417765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.417765 (E_RNA) where: Base-Base interactions energy: -90.458 where: short stacking energy: -83.486 Base-Backbone interact. energy: -0.006 local terms energy: -85.953103 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -153.348630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.348630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.348630 (E_RNA) where: Base-Base interactions energy: -68.719 where: short stacking energy: -68.594 Base-Backbone interact. energy: -0.196 local terms energy: -84.432988 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -12.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -144.824797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.824797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.824797 (E_RNA) where: Base-Base interactions energy: -64.578 where: short stacking energy: -64.364 Base-Backbone interact. energy: -0.527 local terms energy: -79.719767 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -9.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -122.872465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.872465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.872465 (E_RNA) where: Base-Base interactions energy: -51.879 where: short stacking energy: -50.429 Base-Backbone interact. energy: -0.357 local terms energy: -70.637074 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -5.321 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: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -120.448122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.448122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.448122 (E_RNA) where: Base-Base interactions energy: -45.549 where: short stacking energy: -43.817 Base-Backbone interact. energy: 0.288 local terms energy: -75.187150 where: bonds (distance) C4'-P energy: -9.069 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -10.104 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: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -265.200585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.200585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.200585 (E_RNA) where: Base-Base interactions energy: -150.238 where: short stacking energy: -116.817 Base-Backbone interact. energy: 0.692 local terms energy: -115.655275 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -29.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -240.932084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.932084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.932084 (E_RNA) where: Base-Base interactions energy: -129.512 where: short stacking energy: -123.600 Base-Backbone interact. energy: -0.105 local terms energy: -111.315015 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -26.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -203.078266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.078266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.078266 (E_RNA) where: Base-Base interactions energy: -108.032 where: short stacking energy: -106.218 Base-Backbone interact. energy: -0.841 local terms energy: -94.204600 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -24.036 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: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -193.731118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.731118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.731118 (E_RNA) where: Base-Base interactions energy: -98.834 where: short stacking energy: -93.029 Base-Backbone interact. energy: -0.197 local terms energy: -94.699702 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -15.684 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: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -163.056141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.056141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.056141 (E_RNA) where: Base-Base interactions energy: -70.613 where: short stacking energy: -70.804 Base-Backbone interact. energy: -0.874 local terms energy: -91.568479 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -156.090282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.090282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.090282 (E_RNA) where: Base-Base interactions energy: -74.455 where: short stacking energy: -73.893 Base-Backbone interact. energy: 1.908 local terms energy: -83.542856 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -13.420 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: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -148.698682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.698682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.698682 (E_RNA) where: Base-Base interactions energy: -69.596 where: short stacking energy: -64.748 Base-Backbone interact. energy: -0.978 local terms energy: -78.125200 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -11.256 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: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -135.674117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.674117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.674117 (E_RNA) where: Base-Base interactions energy: -64.380 where: short stacking energy: -61.480 Base-Backbone interact. energy: -0.266 local terms energy: -71.027705 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -135.448749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.448749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.448749 (E_RNA) where: Base-Base interactions energy: -47.396 where: short stacking energy: -46.213 Base-Backbone interact. energy: -0.096 local terms energy: -87.956673 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -7.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -124.088806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.088806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.088806 (E_RNA) where: Base-Base interactions energy: -52.156 where: short stacking energy: -51.015 Base-Backbone interact. energy: -0.280 local terms energy: -71.652725 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -5.958 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: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -260.098757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.098757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.098757 (E_RNA) where: Base-Base interactions energy: -147.135 where: short stacking energy: -114.016 Base-Backbone interact. energy: -2.600 local terms energy: -110.363837 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -27.146 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: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -216.786170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.786170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.786170 (E_RNA) where: Base-Base interactions energy: -111.144 where: short stacking energy: -106.721 Base-Backbone interact. energy: 0.014 local terms energy: -105.656421 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -207.745859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.745859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.745859 (E_RNA) where: Base-Base interactions energy: -109.998 where: short stacking energy: -109.998 Base-Backbone interact. energy: -0.194 local terms energy: -97.553864 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -188.287933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.287933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.287933 (E_RNA) where: Base-Base interactions energy: -99.801 where: short stacking energy: -85.813 Base-Backbone interact. energy: -0.533 local terms energy: -87.953520 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -12.739 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: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -184.786270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.786270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.786270 (E_RNA) where: Base-Base interactions energy: -92.879 where: short stacking energy: -88.989 Base-Backbone interact. energy: -0.181 local terms energy: -91.726953 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -157.498631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.498631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.498631 (E_RNA) where: Base-Base interactions energy: -72.211 where: short stacking energy: -68.303 Base-Backbone interact. energy: -0.097 local terms energy: -85.190744 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -14.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -144.367738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.367738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.367738 (E_RNA) where: Base-Base interactions energy: -63.834 where: short stacking energy: -62.966 Base-Backbone interact. energy: -0.688 local terms energy: -79.845363 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -143.223524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.223524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.223524 (E_RNA) where: Base-Base interactions energy: -64.908 where: short stacking energy: -64.908 Base-Backbone interact. energy: -0.119 local terms energy: -78.196128 where: bonds (distance) C4'-P energy: -10.336 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -139.096739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.096739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.096739 (E_RNA) where: Base-Base interactions energy: -61.688 where: short stacking energy: -59.037 Base-Backbone interact. energy: -0.963 local terms energy: -76.445413 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -9.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -108.780798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.780798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.780798 (E_RNA) where: Base-Base interactions energy: -50.540 where: short stacking energy: -50.540 Base-Backbone interact. energy: 2.653 local terms energy: -60.894294 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: 2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -266.840497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.840497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.840497 (E_RNA) where: Base-Base interactions energy: -151.517 where: short stacking energy: -128.252 Base-Backbone interact. energy: -2.088 local terms energy: -113.235056 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -217.605407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.605407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.605407 (E_RNA) where: Base-Base interactions energy: -112.494 where: short stacking energy: -110.765 Base-Backbone interact. energy: -1.781 local terms energy: -103.329692 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -191.268540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.268540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.268540 (E_RNA) where: Base-Base interactions energy: -96.067 where: short stacking energy: -89.716 Base-Backbone interact. energy: -0.037 local terms energy: -95.164205 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -7.923 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: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -175.401686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.401686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.401686 (E_RNA) where: Base-Base interactions energy: -82.758 where: short stacking energy: -82.333 Base-Backbone interact. energy: -0.613 local terms energy: -92.031214 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -200.348161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.348161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.348161 (E_RNA) where: Base-Base interactions energy: -99.078 where: short stacking energy: -81.045 Base-Backbone interact. energy: -1.302 local terms energy: -99.968365 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -15.499 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: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -157.388066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.388066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.388066 (E_RNA) where: Base-Base interactions energy: -67.470 where: short stacking energy: -66.536 Base-Backbone interact. energy: -0.228 local terms energy: -89.690262 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -10.818 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: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -143.400438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.400438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.400438 (E_RNA) where: Base-Base interactions energy: -62.166 where: short stacking energy: -62.166 Base-Backbone interact. energy: -0.167 local terms energy: -81.067043 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -14.269 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: 147 Temperature: 1.250000 Total energy: -131.893409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.893409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.893409 (E_RNA) where: Base-Base interactions energy: -55.753 where: short stacking energy: -52.731 Base-Backbone interact. energy: 1.215 local terms energy: -77.355334 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -9.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -127.315150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.315150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.315150 (E_RNA) where: Base-Base interactions energy: -51.308 where: short stacking energy: -48.938 Base-Backbone interact. energy: 1.335 local terms energy: -77.342273 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -16.436 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: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -126.982294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.982294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.982294 (E_RNA) where: Base-Base interactions energy: -50.939 where: short stacking energy: -45.457 Base-Backbone interact. energy: -0.238 local terms energy: -75.805196 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -1.721 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: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -249.818434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.818434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.818434 (E_RNA) where: Base-Base interactions energy: -137.906 where: short stacking energy: -116.169 Base-Backbone interact. energy: -0.091 local terms energy: -111.821395 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -218.002024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.002024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.002024 (E_RNA) where: Base-Base interactions energy: -118.818 where: short stacking energy: -112.758 Base-Backbone interact. energy: -0.678 local terms energy: -98.506021 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -24.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -194.420736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.420736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.420736 (E_RNA) where: Base-Base interactions energy: -97.198 where: short stacking energy: -97.198 Base-Backbone interact. energy: -0.034 local terms energy: -97.188339 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -18.614 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: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -172.811707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.811707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.811707 (E_RNA) where: Base-Base interactions energy: -84.723 where: short stacking energy: -83.021 Base-Backbone interact. energy: -0.037 local terms energy: -88.051684 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -15.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -185.663720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.663720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.663720 (E_RNA) where: Base-Base interactions energy: -98.533 where: short stacking energy: -80.238 Base-Backbone interact. energy: 1.522 local terms energy: -88.652775 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -17.857 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: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -175.210514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.210514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.210514 (E_RNA) where: Base-Base interactions energy: -83.423 where: short stacking energy: -80.692 Base-Backbone interact. energy: -0.020 local terms energy: -91.767987 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -16.968 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: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -150.592806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.592806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.592806 (E_RNA) where: Base-Base interactions energy: -72.628 where: short stacking energy: -70.170 Base-Backbone interact. energy: -0.447 local terms energy: -77.517580 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -10.673 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: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -127.916274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.916274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.916274 (E_RNA) where: Base-Base interactions energy: -53.154 where: short stacking energy: -51.142 Base-Backbone interact. energy: -0.701 local terms energy: -74.060703 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -8.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -127.996908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.996908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.996908 (E_RNA) where: Base-Base interactions energy: -62.087 where: short stacking energy: -62.087 Base-Backbone interact. energy: 1.455 local terms energy: -67.365823 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -124.433535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.433535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.433535 (E_RNA) where: Base-Base interactions energy: -52.691 where: short stacking energy: -52.691 Base-Backbone interact. energy: -0.769 local terms energy: -70.972757 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -261.067520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.067520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.067520 (E_RNA) where: Base-Base interactions energy: -147.453 where: short stacking energy: -115.362 Base-Backbone interact. energy: -0.556 local terms energy: -113.059138 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -29.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -201.462792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.462792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.462792 (E_RNA) where: Base-Base interactions energy: -99.485 where: short stacking energy: -98.707 Base-Backbone interact. energy: -1.256 local terms energy: -100.722057 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -213.282362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.282362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.282362 (E_RNA) where: Base-Base interactions energy: -106.407 where: short stacking energy: -104.973 Base-Backbone interact. energy: -0.003 local terms energy: -106.872779 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -177.463814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.463814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.463814 (E_RNA) where: Base-Base interactions energy: -81.049 where: short stacking energy: -78.489 Base-Backbone interact. energy: -0.155 local terms energy: -96.259583 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -177.465717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.465717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.465717 (E_RNA) where: Base-Base interactions energy: -79.064 where: short stacking energy: -79.064 Base-Backbone interact. energy: 0.090 local terms energy: -98.491660 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -158.675692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.675692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.675692 (E_RNA) where: Base-Base interactions energy: -73.079 where: short stacking energy: -71.151 Base-Backbone interact. energy: -0.824 local terms energy: -84.772521 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -16.608 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: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -145.658241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.658241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.658241 (E_RNA) where: Base-Base interactions energy: -72.008 where: short stacking energy: -67.442 Base-Backbone interact. energy: -0.191 local terms energy: -73.459340 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -147.711340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.711340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.711340 (E_RNA) where: Base-Base interactions energy: -59.661 where: short stacking energy: -59.661 Base-Backbone interact. energy: -0.392 local terms energy: -87.658208 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -8.505 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: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -131.203484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.203484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.203484 (E_RNA) where: Base-Base interactions energy: -56.466 where: short stacking energy: -52.486 Base-Backbone interact. energy: -0.506 local terms energy: -74.232002 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -126.446911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.446911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.446911 (E_RNA) where: Base-Base interactions energy: -50.164 where: short stacking energy: -48.449 Base-Backbone interact. energy: -0.577 local terms energy: -75.706082 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -6.427 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: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -272.344696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.344696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.344696 (E_RNA) where: Base-Base interactions energy: -161.657 where: short stacking energy: -128.016 Base-Backbone interact. energy: -0.843 local terms energy: -109.844736 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -29.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -211.452045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.452045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.452045 (E_RNA) where: Base-Base interactions energy: -111.456 where: short stacking energy: -98.365 Base-Backbone interact. energy: -0.476 local terms energy: -99.520691 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -19.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -228.670442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.670442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.670442 (E_RNA) where: Base-Base interactions energy: -116.959 where: short stacking energy: -115.795 Base-Backbone interact. energy: -0.001 local terms energy: -111.710152 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -182.122765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.122765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.122765 (E_RNA) where: Base-Base interactions energy: -85.519 where: short stacking energy: -78.643 Base-Backbone interact. energy: -0.171 local terms energy: -96.432821 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -178.293505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.293505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.293505 (E_RNA) where: Base-Base interactions energy: -84.924 where: short stacking energy: -80.245 Base-Backbone interact. energy: -0.065 local terms energy: -93.305440 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -166.269887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.269887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.269887 (E_RNA) where: Base-Base interactions energy: -73.509 where: short stacking energy: -72.210 Base-Backbone interact. energy: -1.717 local terms energy: -91.044322 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -10.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -140.279810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.279810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.279810 (E_RNA) where: Base-Base interactions energy: -63.685 where: short stacking energy: -63.685 Base-Backbone interact. energy: -0.273 local terms energy: -76.321319 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -5.576 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: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -134.905522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.905522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.905522 (E_RNA) where: Base-Base interactions energy: -66.570 where: short stacking energy: -66.570 Base-Backbone interact. energy: -0.238 local terms energy: -68.097517 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -10.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -112.297883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.297883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.297883 (E_RNA) where: Base-Base interactions energy: -44.663 where: short stacking energy: -44.342 Base-Backbone interact. energy: 1.034 local terms energy: -68.668457 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -12.340 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: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -111.136971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.136971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.136971 (E_RNA) where: Base-Base interactions energy: -52.183 where: short stacking energy: -52.183 Base-Backbone interact. energy: -0.588 local terms energy: -58.365928 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -12.497 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: 0.181 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: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -263.945611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.945611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.945611 (E_RNA) where: Base-Base interactions energy: -148.795 where: short stacking energy: -116.039 Base-Backbone interact. energy: -1.499 local terms energy: -113.651594 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -31.335 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: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -227.847026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.847026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.847026 (E_RNA) where: Base-Base interactions energy: -115.290 where: short stacking energy: -115.290 Base-Backbone interact. energy: -0.013 local terms energy: -112.543272 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -27.648 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: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -205.830853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.830853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.830853 (E_RNA) where: Base-Base interactions energy: -101.654 where: short stacking energy: -100.049 Base-Backbone interact. energy: -0.037 local terms energy: -104.139584 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -24.458 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: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -187.848072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.848072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.848072 (E_RNA) where: Base-Base interactions energy: -86.329 where: short stacking energy: -83.396 Base-Backbone interact. energy: -0.007 local terms energy: -101.511331 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -13.538 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: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -162.806358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.806358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.806358 (E_RNA) where: Base-Base interactions energy: -82.099 where: short stacking energy: -77.215 Base-Backbone interact. energy: -0.105 local terms energy: -80.602781 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -155.223724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.223724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.223724 (E_RNA) where: Base-Base interactions energy: -77.132 where: short stacking energy: -75.450 Base-Backbone interact. energy: -0.196 local terms energy: -77.895252 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -152.802133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.802133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.802133 (E_RNA) where: Base-Base interactions energy: -73.262 where: short stacking energy: -72.334 Base-Backbone interact. energy: -0.117 local terms energy: -79.422621 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -137.270680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.270680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.270680 (E_RNA) where: Base-Base interactions energy: -70.832 where: short stacking energy: -68.853 Base-Backbone interact. energy: -0.107 local terms energy: -66.331559 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -7.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -133.235807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.235807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.235807 (E_RNA) where: Base-Base interactions energy: -55.798 where: short stacking energy: -54.584 Base-Backbone interact. energy: -0.044 local terms energy: -77.394100 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -14.405 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: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -109.985383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.985383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.985383 (E_RNA) where: Base-Base interactions energy: -53.677 where: short stacking energy: -53.264 Base-Backbone interact. energy: 4.340 local terms energy: -60.648508 where: bonds (distance) C4'-P energy: -11.214 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -7.733 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: 152 Temperature: 0.900000 Total energy: -269.907215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.907215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.907215 (E_RNA) where: Base-Base interactions energy: -148.600 where: short stacking energy: -118.841 Base-Backbone interact. energy: -0.693 local terms energy: -120.613641 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -196.319037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.319037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.319037 (E_RNA) where: Base-Base interactions energy: -93.996 where: short stacking energy: -93.996 Base-Backbone interact. energy: -0.247 local terms energy: -102.075478 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -202.626628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.626628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.626628 (E_RNA) where: Base-Base interactions energy: -96.308 where: short stacking energy: -95.893 Base-Backbone interact. energy: 0.049 local terms energy: -106.367647 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -20.409 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: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -193.162670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.162670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.162670 (E_RNA) where: Base-Base interactions energy: -97.119 where: short stacking energy: -97.119 Base-Backbone interact. energy: -0.010 local terms energy: -96.033251 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -16.602 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: 152 Temperature: 1.100000 Total energy: -180.567519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.567519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.567519 (E_RNA) where: Base-Base interactions energy: -88.594 where: short stacking energy: -86.505 Base-Backbone interact. energy: -0.182 local terms energy: -91.791726 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -19.520 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: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -167.964012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.964012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.964012 (E_RNA) where: Base-Base interactions energy: -74.194 where: short stacking energy: -72.932 Base-Backbone interact. energy: -0.196 local terms energy: -93.574408 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -12.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -158.953039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.953039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.953039 (E_RNA) where: Base-Base interactions energy: -67.790 where: short stacking energy: -63.002 Base-Backbone interact. energy: -0.186 local terms energy: -90.976801 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -9.178 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: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -160.577076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.577076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.577076 (E_RNA) where: Base-Base interactions energy: -74.319 where: short stacking energy: -74.319 Base-Backbone interact. energy: -0.211 local terms energy: -86.046643 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -13.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -142.657971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.657971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.657971 (E_RNA) where: Base-Base interactions energy: -67.859 where: short stacking energy: -67.300 Base-Backbone interact. energy: -0.057 local terms energy: -74.741644 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -10.556 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: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -134.795154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.795154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.795154 (E_RNA) where: Base-Base interactions energy: -66.165 where: short stacking energy: -66.165 Base-Backbone interact. energy: -0.082 local terms energy: -68.548547 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -12.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -277.470569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.470569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.470569 (E_RNA) where: Base-Base interactions energy: -152.660 where: short stacking energy: -126.407 Base-Backbone interact. energy: -0.980 local terms energy: -123.830465 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -185.237503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.237503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.237503 (E_RNA) where: Base-Base interactions energy: -90.317 where: short stacking energy: -87.710 Base-Backbone interact. energy: 0.571 local terms energy: -95.491410 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -16.012 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: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -207.308621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.308621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.308621 (E_RNA) where: Base-Base interactions energy: -102.881 where: short stacking energy: -102.881 Base-Backbone interact. energy: -0.002 local terms energy: -104.425775 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -179.224064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.224064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.224064 (E_RNA) where: Base-Base interactions energy: -90.216 where: short stacking energy: -87.352 Base-Backbone interact. energy: -0.123 local terms energy: -88.885128 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -19.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -168.688407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.688407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.688407 (E_RNA) where: Base-Base interactions energy: -80.016 where: short stacking energy: -79.481 Base-Backbone interact. energy: -0.128 local terms energy: -88.544830 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -8.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -151.305586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.305586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.305586 (E_RNA) where: Base-Base interactions energy: -70.503 where: short stacking energy: -67.065 Base-Backbone interact. energy: -0.232 local terms energy: -80.570895 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -10.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -142.378134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.378134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.378134 (E_RNA) where: Base-Base interactions energy: -65.215 where: short stacking energy: -64.662 Base-Backbone interact. energy: -0.441 local terms energy: -76.722216 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -5.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -129.597039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.597039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.597039 (E_RNA) where: Base-Base interactions energy: -54.671 where: short stacking energy: -50.008 Base-Backbone interact. energy: -0.963 local terms energy: -73.962964 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -5.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -126.856450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.856450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.856450 (E_RNA) where: Base-Base interactions energy: -47.600 where: short stacking energy: -47.478 Base-Backbone interact. energy: -0.299 local terms energy: -78.957652 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -5.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -117.849754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.849754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.849754 (E_RNA) where: Base-Base interactions energy: -47.899 where: short stacking energy: -43.716 Base-Backbone interact. energy: -0.101 local terms energy: -69.849411 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -11.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -276.733123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.733123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.733123 (E_RNA) where: Base-Base interactions energy: -157.376 where: short stacking energy: -128.473 Base-Backbone interact. energy: -0.523 local terms energy: -118.833577 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -206.073673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.073673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.073673 (E_RNA) where: Base-Base interactions energy: -104.252 where: short stacking energy: -104.252 Base-Backbone interact. energy: -0.097 local terms energy: -101.724934 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -24.481 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: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -200.091151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.091151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.091151 (E_RNA) where: Base-Base interactions energy: -99.039 where: short stacking energy: -93.919 Base-Backbone interact. energy: -0.228 local terms energy: -100.825069 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -192.343998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.343998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.343998 (E_RNA) where: Base-Base interactions energy: -92.675 where: short stacking energy: -79.946 Base-Backbone interact. energy: 0.416 local terms energy: -100.085017 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -15.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -167.054710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.054710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.054710 (E_RNA) where: Base-Base interactions energy: -71.152 where: short stacking energy: -71.152 Base-Backbone interact. energy: -0.154 local terms energy: -95.749624 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -156.145719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.145719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.145719 (E_RNA) where: Base-Base interactions energy: -73.952 where: short stacking energy: -73.952 Base-Backbone interact. energy: -0.612 local terms energy: -81.581799 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -10.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -149.320175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.320175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.320175 (E_RNA) where: Base-Base interactions energy: -68.019 where: short stacking energy: -64.428 Base-Backbone interact. energy: -0.432 local terms energy: -80.869620 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -11.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -137.138840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.138840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.138840 (E_RNA) where: Base-Base interactions energy: -55.448 where: short stacking energy: -55.448 Base-Backbone interact. energy: -0.081 local terms energy: -81.609812 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -9.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -127.809037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.809037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.809037 (E_RNA) where: Base-Base interactions energy: -62.399 where: short stacking energy: -59.683 Base-Backbone interact. energy: -0.098 local terms energy: -65.312301 where: bonds (distance) C4'-P energy: -8.591 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -5.684 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: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -133.045547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.045547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.045547 (E_RNA) where: Base-Base interactions energy: -49.867 where: short stacking energy: -49.312 Base-Backbone interact. energy: -0.860 local terms energy: -82.318368 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -5.004 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: 155 Temperature: 0.900000 Total energy: -267.829368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.829368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.829368 (E_RNA) where: Base-Base interactions energy: -153.124 where: short stacking energy: -119.749 Base-Backbone interact. energy: 0.507 local terms energy: -115.212747 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -201.405314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.405314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.405314 (E_RNA) where: Base-Base interactions energy: -93.854 where: short stacking energy: -93.854 Base-Backbone interact. energy: -0.033 local terms energy: -107.518785 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -182.265202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.265202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.265202 (E_RNA) where: Base-Base interactions energy: -84.643 where: short stacking energy: -82.315 Base-Backbone interact. energy: -0.883 local terms energy: -96.739628 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -14.906 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: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -194.783850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.783850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.783850 (E_RNA) where: Base-Base interactions energy: -88.909 where: short stacking energy: -85.992 Base-Backbone interact. energy: -0.552 local terms energy: -105.322928 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -16.649 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: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -171.335214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.335214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.335214 (E_RNA) where: Base-Base interactions energy: -73.925 where: short stacking energy: -73.925 Base-Backbone interact. energy: -0.145 local terms energy: -97.265261 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -13.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -163.400183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.400183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.400183 (E_RNA) where: Base-Base interactions energy: -75.451 where: short stacking energy: -65.334 Base-Backbone interact. energy: -0.847 local terms energy: -87.101524 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -8.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -143.739494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.739494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.739494 (E_RNA) where: Base-Base interactions energy: -60.421 where: short stacking energy: -60.421 Base-Backbone interact. energy: -0.947 local terms energy: -82.372172 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -13.037 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: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -127.372843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.372843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.372843 (E_RNA) where: Base-Base interactions energy: -52.772 where: short stacking energy: -49.245 Base-Backbone interact. energy: -0.879 local terms energy: -73.721756 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: 1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -120.191841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.191841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.191841 (E_RNA) where: Base-Base interactions energy: -51.239 where: short stacking energy: -51.161 Base-Backbone interact. energy: -1.285 local terms energy: -67.668640 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -5.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -116.355838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.355838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.355838 (E_RNA) where: Base-Base interactions energy: -47.916 where: short stacking energy: -47.423 Base-Backbone interact. energy: -0.935 local terms energy: -67.504827 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -256.694797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.694797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.694797 (E_RNA) where: Base-Base interactions energy: -135.679 where: short stacking energy: -111.371 Base-Backbone interact. energy: -1.134 local terms energy: -119.882450 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -215.697169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.697169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.697169 (E_RNA) where: Base-Base interactions energy: -106.310 where: short stacking energy: -106.310 Base-Backbone interact. energy: -0.232 local terms energy: -109.154513 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -19.398 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: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -202.605238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.605238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.605238 (E_RNA) where: Base-Base interactions energy: -101.874 where: short stacking energy: -101.874 Base-Backbone interact. energy: -0.034 local terms energy: -100.697735 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -206.991663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.991663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.991663 (E_RNA) where: Base-Base interactions energy: -105.414 where: short stacking energy: -105.414 Base-Backbone interact. energy: -0.201 local terms energy: -101.377206 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -15.151 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: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -161.692424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.692424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.692424 (E_RNA) where: Base-Base interactions energy: -78.635 where: short stacking energy: -78.635 Base-Backbone interact. energy: -0.072 local terms energy: -82.985843 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -9.573 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: 156 Temperature: 1.150000 Total energy: -158.201417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.201417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.201417 (E_RNA) where: Base-Base interactions energy: -72.276 where: short stacking energy: -69.501 Base-Backbone interact. energy: -0.267 local terms energy: -85.657563 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -149.679705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.679705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.679705 (E_RNA) where: Base-Base interactions energy: -64.667 where: short stacking energy: -63.497 Base-Backbone interact. energy: -0.074 local terms energy: -84.938845 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -8.752 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: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -156.020694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.020694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.020694 (E_RNA) where: Base-Base interactions energy: -67.978 where: short stacking energy: -65.068 Base-Backbone interact. energy: 0.010 local terms energy: -88.052827 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -14.192 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: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -145.392743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.392743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.392743 (E_RNA) where: Base-Base interactions energy: -67.662 where: short stacking energy: -67.003 Base-Backbone interact. energy: -0.146 local terms energy: -77.584404 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -10.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -116.665521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.665521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.665521 (E_RNA) where: Base-Base interactions energy: -48.754 where: short stacking energy: -46.611 Base-Backbone interact. energy: -0.765 local terms energy: -67.146819 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -11.441 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: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -247.062326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.062326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.062326 (E_RNA) where: Base-Base interactions energy: -135.723 where: short stacking energy: -124.552 Base-Backbone interact. energy: -0.942 local terms energy: -110.397730 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -202.885859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.885859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.885859 (E_RNA) where: Base-Base interactions energy: -104.480 where: short stacking energy: -95.600 Base-Backbone interact. energy: 1.295 local terms energy: -99.701026 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -22.754 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: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -200.444907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.444907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.444907 (E_RNA) where: Base-Base interactions energy: -90.853 where: short stacking energy: -88.635 Base-Backbone interact. energy: -0.183 local terms energy: -109.408782 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -21.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -181.399820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.399820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.399820 (E_RNA) where: Base-Base interactions energy: -91.557 where: short stacking energy: -89.193 Base-Backbone interact. energy: -0.083 local terms energy: -89.760535 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -185.033671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.033671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.033671 (E_RNA) where: Base-Base interactions energy: -94.157 where: short stacking energy: -94.157 Base-Backbone interact. energy: -0.063 local terms energy: -90.813349 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -166.269171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.269171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.269171 (E_RNA) where: Base-Base interactions energy: -77.475 where: short stacking energy: -77.433 Base-Backbone interact. energy: -0.183 local terms energy: -88.610999 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -11.932 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: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -157.982264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.982264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.982264 (E_RNA) where: Base-Base interactions energy: -75.155 where: short stacking energy: -68.895 Base-Backbone interact. energy: -0.217 local terms energy: -82.610414 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -12.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -127.208024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.208024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.208024 (E_RNA) where: Base-Base interactions energy: -51.080 where: short stacking energy: -41.279 Base-Backbone interact. energy: 0.033 local terms energy: -76.161086 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -6.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -140.848305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.848305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.848305 (E_RNA) where: Base-Base interactions energy: -61.559 where: short stacking energy: -61.559 Base-Backbone interact. energy: -0.246 local terms energy: -79.043399 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -124.696840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.696840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.696840 (E_RNA) where: Base-Base interactions energy: -56.912 where: short stacking energy: -56.121 Base-Backbone interact. energy: -0.036 local terms energy: -67.748921 where: bonds (distance) C4'-P energy: -9.570 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -245.887322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.887322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.887322 (E_RNA) where: Base-Base interactions energy: -133.324 where: short stacking energy: -115.306 Base-Backbone interact. energy: -0.114 local terms energy: -112.449269 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -204.906102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.906102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.906102 (E_RNA) where: Base-Base interactions energy: -106.227 where: short stacking energy: -97.032 Base-Backbone interact. energy: -0.063 local terms energy: -98.616953 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -18.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -188.202277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.202277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.202277 (E_RNA) where: Base-Base interactions energy: -87.902 where: short stacking energy: -84.566 Base-Backbone interact. energy: -0.094 local terms energy: -100.206753 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -18.303 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: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -188.302997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.302997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.302997 (E_RNA) where: Base-Base interactions energy: -80.920 where: short stacking energy: -80.567 Base-Backbone interact. energy: -0.846 local terms energy: -106.536810 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -21.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -180.809214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.809214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.809214 (E_RNA) where: Base-Base interactions energy: -79.651 where: short stacking energy: -79.651 Base-Backbone interact. energy: -0.003 local terms energy: -101.155363 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -16.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -149.120715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.120715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.120715 (E_RNA) where: Base-Base interactions energy: -62.804 where: short stacking energy: -60.298 Base-Backbone interact. energy: 0.391 local terms energy: -86.707670 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -137.589195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.589195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.589195 (E_RNA) where: Base-Base interactions energy: -58.555 where: short stacking energy: -57.899 Base-Backbone interact. energy: -0.215 local terms energy: -78.819474 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -3.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -135.503126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.503126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.503126 (E_RNA) where: Base-Base interactions energy: -68.795 where: short stacking energy: -68.795 Base-Backbone interact. energy: -0.061 local terms energy: -66.647425 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -10.803 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -142.941289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.941289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.941289 (E_RNA) where: Base-Base interactions energy: -58.586 where: short stacking energy: -56.140 Base-Backbone interact. energy: -0.214 local terms energy: -84.141255 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -12.335 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: 158 Temperature: 1.350000 Total energy: -112.362416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.362416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.362416 (E_RNA) where: Base-Base interactions energy: -52.997 where: short stacking energy: -52.997 Base-Backbone interact. energy: 2.346 local terms energy: -61.711566 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -5.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -240.317493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.317493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.317493 (E_RNA) where: Base-Base interactions energy: -125.790 where: short stacking energy: -104.541 Base-Backbone interact. energy: -1.565 local terms energy: -112.962620 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -27.802 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: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -207.466491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.466491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.466491 (E_RNA) where: Base-Base interactions energy: -114.549 where: short stacking energy: -104.049 Base-Backbone interact. energy: -0.207 local terms energy: -92.710081 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -21.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -208.597971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.597971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.597971 (E_RNA) where: Base-Base interactions energy: -102.968 where: short stacking energy: -102.968 Base-Backbone interact. energy: 0.481 local terms energy: -106.111243 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -24.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -181.900840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.900840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.900840 (E_RNA) where: Base-Base interactions energy: -83.392 where: short stacking energy: -83.327 Base-Backbone interact. energy: -0.003 local terms energy: -98.505908 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -20.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -166.080823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.080823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.080823 (E_RNA) where: Base-Base interactions energy: -80.572 where: short stacking energy: -80.572 Base-Backbone interact. energy: -0.058 local terms energy: -85.450170 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -11.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -147.848758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.848758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.848758 (E_RNA) where: Base-Base interactions energy: -73.564 where: short stacking energy: -71.333 Base-Backbone interact. energy: -0.581 local terms energy: -73.703880 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -10.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -146.366212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.366212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.366212 (E_RNA) where: Base-Base interactions energy: -66.981 where: short stacking energy: -66.981 Base-Backbone interact. energy: -0.233 local terms energy: -79.152527 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -12.996 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: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -143.657293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.657293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.657293 (E_RNA) where: Base-Base interactions energy: -56.730 where: short stacking energy: -58.530 Base-Backbone interact. energy: -0.018 local terms energy: -86.908599 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -10.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -115.882514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.882514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.882514 (E_RNA) where: Base-Base interactions energy: -49.708 where: short stacking energy: -48.677 Base-Backbone interact. energy: 0.145 local terms energy: -66.319446 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -120.422012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.422012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.422012 (E_RNA) where: Base-Base interactions energy: -50.919 where: short stacking energy: -47.812 Base-Backbone interact. energy: -0.941 local terms energy: -68.561874 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -3.646 tors. eta vs tors. theta energy: -5.732 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: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -219.720464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.720464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.720464 (E_RNA) where: Base-Base interactions energy: -110.071 where: short stacking energy: -109.380 Base-Backbone interact. energy: -0.052 local terms energy: -109.597116 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -237.584093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.584093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.584093 (E_RNA) where: Base-Base interactions energy: -125.761 where: short stacking energy: -105.365 Base-Backbone interact. energy: -0.172 local terms energy: -111.650755 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -192.177163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.177163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.177163 (E_RNA) where: Base-Base interactions energy: -86.488 where: short stacking energy: -86.210 Base-Backbone interact. energy: -0.189 local terms energy: -105.500650 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -189.547808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.547808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.547808 (E_RNA) where: Base-Base interactions energy: -95.827 where: short stacking energy: -94.779 Base-Backbone interact. energy: -0.114 local terms energy: -93.607031 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -176.497160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.497160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.497160 (E_RNA) where: Base-Base interactions energy: -86.638 where: short stacking energy: -86.226 Base-Backbone interact. energy: -0.238 local terms energy: -89.620930 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -8.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -160.661560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.661560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.661560 (E_RNA) where: Base-Base interactions energy: -83.835 where: short stacking energy: -80.921 Base-Backbone interact. energy: -0.277 local terms energy: -76.550438 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -11.418 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -10.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -171.015310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.015310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.015310 (E_RNA) where: Base-Base interactions energy: -73.054 where: short stacking energy: -73.054 Base-Backbone interact. energy: -0.960 local terms energy: -97.001722 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -11.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -140.832146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.832146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.832146 (E_RNA) where: Base-Base interactions energy: -66.667 where: short stacking energy: -66.667 Base-Backbone interact. energy: -0.234 local terms energy: -73.930680 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -18.395 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: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -152.079283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.079283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.079283 (E_RNA) where: Base-Base interactions energy: -74.781 where: short stacking energy: -71.893 Base-Backbone interact. energy: -0.240 local terms energy: -77.057844 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -12.212 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: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -113.701018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.701018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.701018 (E_RNA) where: Base-Base interactions energy: -46.564 where: short stacking energy: -34.338 Base-Backbone interact. energy: -0.564 local terms energy: -66.573333 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -4.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -231.860437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.860437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.860437 (E_RNA) where: Base-Base interactions energy: -121.216 where: short stacking energy: -112.725 Base-Backbone interact. energy: 0.991 local terms energy: -111.635858 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -202.660735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.660735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.660735 (E_RNA) where: Base-Base interactions energy: -105.028 where: short stacking energy: -104.016 Base-Backbone interact. energy: -0.091 local terms energy: -97.541954 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -223.159602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.159602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.159602 (E_RNA) where: Base-Base interactions energy: -112.700 where: short stacking energy: -91.603 Base-Backbone interact. energy: -1.405 local terms energy: -109.054679 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -211.215891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.215891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.215891 (E_RNA) where: Base-Base interactions energy: -108.718 where: short stacking energy: -108.718 Base-Backbone interact. energy: -0.008 local terms energy: -102.489603 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -28.358 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: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -175.612869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.612869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.612869 (E_RNA) where: Base-Base interactions energy: -83.856 where: short stacking energy: -83.652 Base-Backbone interact. energy: -0.193 local terms energy: -91.564595 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -173.225480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.225480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.225480 (E_RNA) where: Base-Base interactions energy: -84.637 where: short stacking energy: -82.348 Base-Backbone interact. energy: -0.214 local terms energy: -88.373893 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -18.720 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: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -149.712463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.712463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.712463 (E_RNA) where: Base-Base interactions energy: -61.506 where: short stacking energy: -60.550 Base-Backbone interact. energy: 0.265 local terms energy: -88.471188 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -12.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -135.704995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.704995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.704995 (E_RNA) where: Base-Base interactions energy: -57.658 where: short stacking energy: -52.605 Base-Backbone interact. energy: 1.150 local terms energy: -79.197187 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -10.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -140.719779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.719779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.719779 (E_RNA) where: Base-Base interactions energy: -65.137 where: short stacking energy: -64.934 Base-Backbone interact. energy: -0.867 local terms energy: -74.715517 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -12.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -124.061965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.061965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.061965 (E_RNA) where: Base-Base interactions energy: -55.785 where: short stacking energy: -55.469 Base-Backbone interact. energy: -0.094 local terms energy: -68.182612 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -210.859295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.859295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.859295 (E_RNA) where: Base-Base interactions energy: -105.766 where: short stacking energy: -103.239 Base-Backbone interact. energy: -0.193 local terms energy: -104.900027 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -25.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -225.841605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.841605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.841605 (E_RNA) where: Base-Base interactions energy: -113.105 where: short stacking energy: -104.444 Base-Backbone interact. energy: 0.209 local terms energy: -112.945163 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -196.172514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.172514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.172514 (E_RNA) where: Base-Base interactions energy: -103.070 where: short stacking energy: -95.457 Base-Backbone interact. energy: -0.304 local terms energy: -92.799181 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -19.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -191.096757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.096757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.096757 (E_RNA) where: Base-Base interactions energy: -98.465 where: short stacking energy: -97.932 Base-Backbone interact. energy: 3.591 local terms energy: -96.222393 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -180.382801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.382801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.382801 (E_RNA) where: Base-Base interactions energy: -88.630 where: short stacking energy: -88.630 Base-Backbone interact. energy: -0.105 local terms energy: -91.647504 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -163.203658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.203658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.203658 (E_RNA) where: Base-Base interactions energy: -73.573 where: short stacking energy: -73.538 Base-Backbone interact. energy: -0.567 local terms energy: -89.063338 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -8.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -147.673246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.673246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.673246 (E_RNA) where: Base-Base interactions energy: -66.520 where: short stacking energy: -65.813 Base-Backbone interact. energy: -0.297 local terms energy: -80.856646 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -152.386326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.386326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.386326 (E_RNA) where: Base-Base interactions energy: -73.272 where: short stacking energy: -63.901 Base-Backbone interact. energy: 1.576 local terms energy: -80.689627 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -9.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -137.324059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.324059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.324059 (E_RNA) where: Base-Base interactions energy: -60.152 where: short stacking energy: -60.064 Base-Backbone interact. energy: 0.304 local terms energy: -77.475640 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -9.526 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: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -113.715938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.715938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.715938 (E_RNA) where: Base-Base interactions energy: -49.384 where: short stacking energy: -49.384 Base-Backbone interact. energy: -0.259 local terms energy: -64.072185 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -227.983968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.983968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.983968 (E_RNA) where: Base-Base interactions energy: -118.465 where: short stacking energy: -114.666 Base-Backbone interact. energy: 0.290 local terms energy: -109.809437 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -211.474076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.474076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.474076 (E_RNA) where: Base-Base interactions energy: -107.798 where: short stacking energy: -107.517 Base-Backbone interact. energy: -0.003 local terms energy: -103.673154 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -16.194 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: 163 Temperature: 1.000000 Total energy: -189.518387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.518387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.518387 (E_RNA) where: Base-Base interactions energy: -93.559 where: short stacking energy: -87.492 Base-Backbone interact. energy: -1.257 local terms energy: -94.702383 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -14.899 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: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -172.442549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.442549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.442549 (E_RNA) where: Base-Base interactions energy: -87.451 where: short stacking energy: -81.945 Base-Backbone interact. energy: -0.244 local terms energy: -84.747897 where: bonds (distance) C4'-P energy: -11.181 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -13.295 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: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -166.068761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.068761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.068761 (E_RNA) where: Base-Base interactions energy: -78.112 where: short stacking energy: -76.420 Base-Backbone interact. energy: -0.402 local terms energy: -87.554017 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -14.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -153.766803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.766803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.766803 (E_RNA) where: Base-Base interactions energy: -61.018 where: short stacking energy: -60.257 Base-Backbone interact. energy: -0.208 local terms energy: -92.540921 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -14.257 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: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -135.293964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.293964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.293964 (E_RNA) where: Base-Base interactions energy: -61.086 where: short stacking energy: -60.747 Base-Backbone interact. energy: -0.134 local terms energy: -74.073562 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -130.188644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.188644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.188644 (E_RNA) where: Base-Base interactions energy: -59.778 where: short stacking energy: -50.189 Base-Backbone interact. energy: -0.593 local terms energy: -69.817827 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -4.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -120.094580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.094580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.094580 (E_RNA) where: Base-Base interactions energy: -47.500 where: short stacking energy: -47.130 Base-Backbone interact. energy: 0.079 local terms energy: -72.673388 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -115.190574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.190574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.190574 (E_RNA) where: Base-Base interactions energy: -37.026 where: short stacking energy: -34.153 Base-Backbone interact. energy: -0.918 local terms energy: -77.246113 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -1.437 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: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -226.969326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.969326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.969326 (E_RNA) where: Base-Base interactions energy: -118.338 where: short stacking energy: -112.740 Base-Backbone interact. energy: -0.063 local terms energy: -108.568505 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -211.270249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.270249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.270249 (E_RNA) where: Base-Base interactions energy: -101.353 where: short stacking energy: -101.353 Base-Backbone interact. energy: -0.120 local terms energy: -109.797469 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -187.064916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.064916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.064916 (E_RNA) where: Base-Base interactions energy: -99.446 where: short stacking energy: -95.100 Base-Backbone interact. energy: -0.060 local terms energy: -87.559513 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -193.855325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.855325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.855325 (E_RNA) where: Base-Base interactions energy: -95.927 where: short stacking energy: -95.927 Base-Backbone interact. energy: -0.154 local terms energy: -97.773720 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -19.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -176.486227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.486227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.486227 (E_RNA) where: Base-Base interactions energy: -81.180 where: short stacking energy: -81.180 Base-Backbone interact. energy: 1.218 local terms energy: -96.523946 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -18.839 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: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -153.991979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.991979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.991979 (E_RNA) where: Base-Base interactions energy: -64.622 where: short stacking energy: -62.500 Base-Backbone interact. energy: -0.446 local terms energy: -88.923703 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -11.758 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: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -163.873793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.873793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.873793 (E_RNA) where: Base-Base interactions energy: -81.944 where: short stacking energy: -78.718 Base-Backbone interact. energy: 1.016 local terms energy: -82.946710 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -16.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -144.144757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.144757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.144757 (E_RNA) where: Base-Base interactions energy: -68.985 where: short stacking energy: -68.985 Base-Backbone interact. energy: -0.008 local terms energy: -75.151831 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -12.227 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: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -126.643626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.643626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.643626 (E_RNA) where: Base-Base interactions energy: -53.314 where: short stacking energy: -53.314 Base-Backbone interact. energy: -0.093 local terms energy: -73.237005 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -17.152 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: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -114.497435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.497435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.497435 (E_RNA) where: Base-Base interactions energy: -41.329 where: short stacking energy: -41.329 Base-Backbone interact. energy: -1.065 local terms energy: -72.103858 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -11.182 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: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -234.739878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.739878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.739878 (E_RNA) where: Base-Base interactions energy: -125.831 where: short stacking energy: -125.831 Base-Backbone interact. energy: -0.001 local terms energy: -108.907837 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -203.523975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.523975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.523975 (E_RNA) where: Base-Base interactions energy: -111.608 where: short stacking energy: -111.608 Base-Backbone interact. energy: -0.027 local terms energy: -91.888946 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -15.018 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: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -202.128265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.128265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.128265 (E_RNA) where: Base-Base interactions energy: -100.431 where: short stacking energy: -100.028 Base-Backbone interact. energy: -0.027 local terms energy: -101.670583 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -192.988813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.988813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.988813 (E_RNA) where: Base-Base interactions energy: -91.378 where: short stacking energy: -89.784 Base-Backbone interact. energy: 0.155 local terms energy: -101.765217 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -20.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -176.104333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.104333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.104333 (E_RNA) where: Base-Base interactions energy: -80.815 where: short stacking energy: -80.815 Base-Backbone interact. energy: -0.215 local terms energy: -95.073976 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -173.535109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.535109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.535109 (E_RNA) where: Base-Base interactions energy: -79.735 where: short stacking energy: -74.953 Base-Backbone interact. energy: -1.618 local terms energy: -92.181781 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -15.784 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: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -133.331374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.331374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.331374 (E_RNA) where: Base-Base interactions energy: -56.051 where: short stacking energy: -55.338 Base-Backbone interact. energy: -0.552 local terms energy: -76.728814 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -10.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -139.624314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.624314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.624314 (E_RNA) where: Base-Base interactions energy: -61.081 where: short stacking energy: -61.081 Base-Backbone interact. energy: -0.374 local terms energy: -78.170089 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -10.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -126.176238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.176238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.176238 (E_RNA) where: Base-Base interactions energy: -57.919 where: short stacking energy: -51.954 Base-Backbone interact. energy: 0.610 local terms energy: -68.867697 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -136.289671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.289671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.289671 (E_RNA) where: Base-Base interactions energy: -62.618 where: short stacking energy: -58.950 Base-Backbone interact. energy: -1.219 local terms energy: -72.452805 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -4.493 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: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -227.931123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.931123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.931123 (E_RNA) where: Base-Base interactions energy: -120.409 where: short stacking energy: -111.343 Base-Backbone interact. energy: -0.093 local terms energy: -107.428683 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -219.280307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.280307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.280307 (E_RNA) where: Base-Base interactions energy: -101.621 where: short stacking energy: -100.271 Base-Backbone interact. energy: -0.049 local terms energy: -117.609973 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -213.621982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.621982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.621982 (E_RNA) where: Base-Base interactions energy: -109.176 where: short stacking energy: -106.903 Base-Backbone interact. energy: -0.566 local terms energy: -103.880040 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -23.543 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: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -172.390511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.390511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.390511 (E_RNA) where: Base-Base interactions energy: -80.981 where: short stacking energy: -80.981 Base-Backbone interact. energy: -0.038 local terms energy: -91.372199 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -13.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -166.882459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.882459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.882459 (E_RNA) where: Base-Base interactions energy: -73.967 where: short stacking energy: -73.967 Base-Backbone interact. energy: -0.161 local terms energy: -92.754090 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -14.559 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: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -150.223248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.223248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.223248 (E_RNA) where: Base-Base interactions energy: -63.472 where: short stacking energy: -58.767 Base-Backbone interact. energy: -0.571 local terms energy: -86.180076 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -14.000 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: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -136.682120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.682120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.682120 (E_RNA) where: Base-Base interactions energy: -64.803 where: short stacking energy: -64.803 Base-Backbone interact. energy: -0.299 local terms energy: -71.580666 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -137.169494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.169494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.169494 (E_RNA) where: Base-Base interactions energy: -57.953 where: short stacking energy: -55.511 Base-Backbone interact. energy: -0.669 local terms energy: -78.547533 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -132.525836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.525836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.525836 (E_RNA) where: Base-Base interactions energy: -61.472 where: short stacking energy: -60.482 Base-Backbone interact. energy: -0.044 local terms energy: -71.009836 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -7.993 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: 166 Temperature: 1.350000 Total energy: -116.192374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.192374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.192374 (E_RNA) where: Base-Base interactions energy: -44.830 where: short stacking energy: -43.346 Base-Backbone interact. energy: -0.476 local terms energy: -70.885944 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -206.634996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.634996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.634996 (E_RNA) where: Base-Base interactions energy: -101.328 where: short stacking energy: -99.709 Base-Backbone interact. energy: -0.071 local terms energy: -105.236669 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -210.642470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.642470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.642470 (E_RNA) where: Base-Base interactions energy: -105.328 where: short stacking energy: -105.328 Base-Backbone interact. energy: -0.420 local terms energy: -104.894112 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -22.342 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: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -189.301987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.301987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.301987 (E_RNA) where: Base-Base interactions energy: -96.764 where: short stacking energy: -96.582 Base-Backbone interact. energy: -0.175 local terms energy: -92.363548 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -12.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -172.854457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.854457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.854457 (E_RNA) where: Base-Base interactions energy: -81.359 where: short stacking energy: -83.404 Base-Backbone interact. energy: -0.549 local terms energy: -90.946502 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -16.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -156.249245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.249245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.249245 (E_RNA) where: Base-Base interactions energy: -66.663 where: short stacking energy: -65.964 Base-Backbone interact. energy: -0.267 local terms energy: -89.319674 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -12.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -158.308938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.308938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.308938 (E_RNA) where: Base-Base interactions energy: -65.471 where: short stacking energy: -63.105 Base-Backbone interact. energy: -1.311 local terms energy: -91.526559 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -9.572 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: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -144.316853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.316853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.316853 (E_RNA) where: Base-Base interactions energy: -64.314 where: short stacking energy: -63.575 Base-Backbone interact. energy: -0.038 local terms energy: -79.964539 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -14.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -138.505896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.505896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.505896 (E_RNA) where: Base-Base interactions energy: -63.221 where: short stacking energy: -61.586 Base-Backbone interact. energy: -0.125 local terms energy: -75.159756 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -4.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -122.665241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.665241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.665241 (E_RNA) where: Base-Base interactions energy: -45.990 where: short stacking energy: -45.282 Base-Backbone interact. energy: 1.191 local terms energy: -77.866818 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -115.502049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.502049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.502049 (E_RNA) where: Base-Base interactions energy: -48.128 where: short stacking energy: -48.128 Base-Backbone interact. energy: -0.310 local terms energy: -67.064126 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -5.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -231.133379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.133379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.133379 (E_RNA) where: Base-Base interactions energy: -113.981 where: short stacking energy: -113.491 Base-Backbone interact. energy: -0.005 local terms energy: -117.147893 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -30.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -203.369620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.369620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.369620 (E_RNA) where: Base-Base interactions energy: -100.574 where: short stacking energy: -98.931 Base-Backbone interact. energy: -0.300 local terms energy: -102.495516 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -196.293005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.293005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.293005 (E_RNA) where: Base-Base interactions energy: -99.766 where: short stacking energy: -96.481 Base-Backbone interact. energy: 0.535 local terms energy: -97.061441 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -183.864620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.864620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.864620 (E_RNA) where: Base-Base interactions energy: -86.711 where: short stacking energy: -86.711 Base-Backbone interact. energy: -0.086 local terms energy: -97.067737 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -153.285757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.285757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.285757 (E_RNA) where: Base-Base interactions energy: -68.525 where: short stacking energy: -66.825 Base-Backbone interact. energy: -0.433 local terms energy: -84.327597 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -8.418 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: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -186.543415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.543415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.543415 (E_RNA) where: Base-Base interactions energy: -96.056 where: short stacking energy: -95.767 Base-Backbone interact. energy: -0.118 local terms energy: -90.369426 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -19.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -166.761484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.761484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.761484 (E_RNA) where: Base-Base interactions energy: -73.439 where: short stacking energy: -73.439 Base-Backbone interact. energy: 1.531 local terms energy: -94.853490 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -12.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -126.681710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.681710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.681710 (E_RNA) where: Base-Base interactions energy: -53.582 where: short stacking energy: -53.015 Base-Backbone interact. energy: -0.424 local terms energy: -72.675225 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -5.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -140.729724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.729724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.729724 (E_RNA) where: Base-Base interactions energy: -62.852 where: short stacking energy: -54.674 Base-Backbone interact. energy: -0.877 local terms energy: -77.001185 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -5.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -127.137420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.137420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.137420 (E_RNA) where: Base-Base interactions energy: -61.295 where: short stacking energy: -56.369 Base-Backbone interact. energy: 1.015 local terms energy: -66.857865 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -223.983447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.983447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.983447 (E_RNA) where: Base-Base interactions energy: -113.427 where: short stacking energy: -107.593 Base-Backbone interact. energy: -0.025 local terms energy: -110.531362 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -191.551575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.551575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.551575 (E_RNA) where: Base-Base interactions energy: -95.042 where: short stacking energy: -92.940 Base-Backbone interact. energy: -0.688 local terms energy: -95.821959 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -15.148 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: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -179.435431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.435431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.435431 (E_RNA) where: Base-Base interactions energy: -87.999 where: short stacking energy: -87.999 Base-Backbone interact. energy: -0.257 local terms energy: -91.179391 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -166.606727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.606727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.606727 (E_RNA) where: Base-Base interactions energy: -69.479 where: short stacking energy: -64.296 Base-Backbone interact. energy: -0.389 local terms energy: -96.738427 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -12.595 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: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -180.999029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.999029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.999029 (E_RNA) where: Base-Base interactions energy: -85.642 where: short stacking energy: -85.642 Base-Backbone interact. energy: -0.601 local terms energy: -94.755999 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -17.359 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: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -163.442626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.442626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.442626 (E_RNA) where: Base-Base interactions energy: -79.540 where: short stacking energy: -78.839 Base-Backbone interact. energy: 0.729 local terms energy: -84.631282 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -13.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -143.129350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.129350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.129350 (E_RNA) where: Base-Base interactions energy: -71.791 where: short stacking energy: -69.030 Base-Backbone interact. energy: -0.127 local terms energy: -71.211374 where: bonds (distance) C4'-P energy: -6.161 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -7.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -142.997189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.997189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.997189 (E_RNA) where: Base-Base interactions energy: -67.039 where: short stacking energy: -66.231 Base-Backbone interact. energy: -0.221 local terms energy: -75.737408 where: bonds (distance) C4'-P energy: -10.334 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -15.486 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: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -122.415108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.415108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.415108 (E_RNA) where: Base-Base interactions energy: -54.794 where: short stacking energy: -54.615 Base-Backbone interact. energy: -0.274 local terms energy: -67.347529 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -11.327 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: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -120.118161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.118161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.118161 (E_RNA) where: Base-Base interactions energy: -53.645 where: short stacking energy: -53.374 Base-Backbone interact. energy: -0.272 local terms energy: -66.200922 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -236.354122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.354122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.354122 (E_RNA) where: Base-Base interactions energy: -126.790 where: short stacking energy: -126.790 Base-Backbone interact. energy: -0.006 local terms energy: -109.558200 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -28.201 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: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -218.139724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.139724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.139724 (E_RNA) where: Base-Base interactions energy: -104.356 where: short stacking energy: -104.356 Base-Backbone interact. energy: -0.071 local terms energy: -113.713225 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -181.156543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.156543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.156543 (E_RNA) where: Base-Base interactions energy: -90.130 where: short stacking energy: -90.130 Base-Backbone interact. energy: -0.159 local terms energy: -90.867382 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -181.741803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.741803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.741803 (E_RNA) where: Base-Base interactions energy: -95.209 where: short stacking energy: -95.108 Base-Backbone interact. energy: -0.100 local terms energy: -86.432850 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -20.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -179.139519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.139519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.139519 (E_RNA) where: Base-Base interactions energy: -80.309 where: short stacking energy: -77.334 Base-Backbone interact. energy: -0.049 local terms energy: -98.781492 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -156.689488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.689488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.689488 (E_RNA) where: Base-Base interactions energy: -77.524 where: short stacking energy: -73.633 Base-Backbone interact. energy: -0.645 local terms energy: -78.520632 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -14.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -141.527982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.527982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.527982 (E_RNA) where: Base-Base interactions energy: -63.674 where: short stacking energy: -62.198 Base-Backbone interact. energy: -0.190 local terms energy: -77.664105 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -6.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -134.224209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.224209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.224209 (E_RNA) where: Base-Base interactions energy: -60.568 where: short stacking energy: -59.303 Base-Backbone interact. energy: -0.026 local terms energy: -73.630422 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -3.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -159.261420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.261420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.261420 (E_RNA) where: Base-Base interactions energy: -68.144 where: short stacking energy: -68.112 Base-Backbone interact. energy: -0.365 local terms energy: -90.752242 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -17.025 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: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -112.035416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.035416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.035416 (E_RNA) where: Base-Base interactions energy: -42.512 where: short stacking energy: -38.849 Base-Backbone interact. energy: 0.276 local terms energy: -69.798995 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -8.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -228.664833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.664833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.664833 (E_RNA) where: Base-Base interactions energy: -116.740 where: short stacking energy: -115.134 Base-Backbone interact. energy: -0.001 local terms energy: -111.923117 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -220.096230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.096230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.096230 (E_RNA) where: Base-Base interactions energy: -112.311 where: short stacking energy: -110.708 Base-Backbone interact. energy: -0.031 local terms energy: -107.753694 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -23.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -189.428666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.428666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.428666 (E_RNA) where: Base-Base interactions energy: -104.897 where: short stacking energy: -99.754 Base-Backbone interact. energy: -0.598 local terms energy: -83.933020 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -177.025322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.025322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.025322 (E_RNA) where: Base-Base interactions energy: -89.220 where: short stacking energy: -89.220 Base-Backbone interact. energy: -0.001 local terms energy: -87.804734 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -178.274167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.274167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.274167 (E_RNA) where: Base-Base interactions energy: -88.890 where: short stacking energy: -88.545 Base-Backbone interact. energy: -1.302 local terms energy: -88.081889 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -19.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -167.652758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.652758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.652758 (E_RNA) where: Base-Base interactions energy: -77.986 where: short stacking energy: -77.986 Base-Backbone interact. energy: 0.467 local terms energy: -90.133750 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -10.197 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: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -138.772598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.772598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.772598 (E_RNA) where: Base-Base interactions energy: -54.430 where: short stacking energy: -54.157 Base-Backbone interact. energy: -1.749 local terms energy: -82.593813 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -7.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -143.035356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.035356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.035356 (E_RNA) where: Base-Base interactions energy: -60.863 where: short stacking energy: -60.862 Base-Backbone interact. energy: 4.133 local terms energy: -86.305084 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -7.415 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: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -125.693016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.693016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.693016 (E_RNA) where: Base-Base interactions energy: -54.637 where: short stacking energy: -54.637 Base-Backbone interact. energy: 0.378 local terms energy: -71.434254 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -0.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -115.980599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.980599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.980599 (E_RNA) where: Base-Base interactions energy: -48.166 where: short stacking energy: -47.860 Base-Backbone interact. energy: 0.720 local terms energy: -68.535240 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -3.080 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -226.112396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.112396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.112396 (E_RNA) where: Base-Base interactions energy: -114.387 where: short stacking energy: -114.387 Base-Backbone interact. energy: -0.003 local terms energy: -111.722271 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -216.727286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.727286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.727286 (E_RNA) where: Base-Base interactions energy: -109.137 where: short stacking energy: -109.137 Base-Backbone interact. energy: -0.242 local terms energy: -107.348701 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -172.344961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.344961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.344961 (E_RNA) where: Base-Base interactions energy: -78.940 where: short stacking energy: -78.928 Base-Backbone interact. energy: -0.222 local terms energy: -93.182517 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -18.034 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: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -197.095225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.095225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.095225 (E_RNA) where: Base-Base interactions energy: -88.263 where: short stacking energy: -83.448 Base-Backbone interact. energy: -1.835 local terms energy: -106.997321 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -19.235 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: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -188.490813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.490813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.490813 (E_RNA) where: Base-Base interactions energy: -91.031 where: short stacking energy: -88.260 Base-Backbone interact. energy: -0.292 local terms energy: -97.168305 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -12.720 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: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -154.269556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.269556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.269556 (E_RNA) where: Base-Base interactions energy: -69.521 where: short stacking energy: -66.337 Base-Backbone interact. energy: -0.074 local terms energy: -84.674244 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -9.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -141.005253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.005253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.005253 (E_RNA) where: Base-Base interactions energy: -58.524 where: short stacking energy: -58.524 Base-Backbone interact. energy: -0.123 local terms energy: -82.358142 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -11.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -139.235308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.235308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.235308 (E_RNA) where: Base-Base interactions energy: -64.222 where: short stacking energy: -64.422 Base-Backbone interact. energy: -0.431 local terms energy: -74.582399 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -13.651 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: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -120.323755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.323755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.323755 (E_RNA) where: Base-Base interactions energy: -46.471 where: short stacking energy: -46.501 Base-Backbone interact. energy: 1.008 local terms energy: -74.861054 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: 0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -115.084845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.084845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.084845 (E_RNA) where: Base-Base interactions energy: -52.641 where: short stacking energy: -49.737 Base-Backbone interact. energy: -0.224 local terms energy: -62.219165 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -0.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -223.501856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.501856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.501856 (E_RNA) where: Base-Base interactions energy: -115.562 where: short stacking energy: -109.049 Base-Backbone interact. energy: -0.047 local terms energy: -107.892973 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -217.121679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.121679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.121679 (E_RNA) where: Base-Base interactions energy: -112.085 where: short stacking energy: -112.085 Base-Backbone interact. energy: 0.102 local terms energy: -105.138012 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -26.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -178.306266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.306266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.306266 (E_RNA) where: Base-Base interactions energy: -89.158 where: short stacking energy: -88.850 Base-Backbone interact. energy: -0.490 local terms energy: -88.658291 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -13.308 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: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -197.025168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.025168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.025168 (E_RNA) where: Base-Base interactions energy: -100.284 where: short stacking energy: -97.219 Base-Backbone interact. energy: -0.120 local terms energy: -96.620512 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -168.867281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.867281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.867281 (E_RNA) where: Base-Base interactions energy: -83.109 where: short stacking energy: -75.875 Base-Backbone interact. energy: -1.025 local terms energy: -84.733752 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -153.220288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.220288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.220288 (E_RNA) where: Base-Base interactions energy: -73.758 where: short stacking energy: -71.801 Base-Backbone interact. energy: -0.846 local terms energy: -78.616289 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -5.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -146.800260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.800260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.800260 (E_RNA) where: Base-Base interactions energy: -66.233 where: short stacking energy: -64.450 Base-Backbone interact. energy: -0.092 local terms energy: -80.475150 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -6.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -140.574131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.574131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.574131 (E_RNA) where: Base-Base interactions energy: -57.183 where: short stacking energy: -55.782 Base-Backbone interact. energy: 0.365 local terms energy: -83.755788 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -8.646 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: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -110.202729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.202729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.202729 (E_RNA) where: Base-Base interactions energy: -43.687 where: short stacking energy: -40.689 Base-Backbone interact. energy: -0.314 local terms energy: -66.202135 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -5.492 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: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -122.333775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.333775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.333775 (E_RNA) where: Base-Base interactions energy: -49.467 where: short stacking energy: -49.285 Base-Backbone interact. energy: -0.266 local terms energy: -72.600541 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -14.242 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: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -216.823262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.823262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.823262 (E_RNA) where: Base-Base interactions energy: -116.538 where: short stacking energy: -106.919 Base-Backbone interact. energy: -0.536 local terms energy: -99.749476 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -23.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -211.780169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.780169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.780169 (E_RNA) where: Base-Base interactions energy: -102.698 where: short stacking energy: -101.414 Base-Backbone interact. energy: -0.049 local terms energy: -109.033466 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -195.374575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.374575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.374575 (E_RNA) where: Base-Base interactions energy: -95.150 where: short stacking energy: -95.150 Base-Backbone interact. energy: -0.105 local terms energy: -100.119849 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -163.280061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.280061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.280061 (E_RNA) where: Base-Base interactions energy: -74.262 where: short stacking energy: -74.262 Base-Backbone interact. energy: -0.245 local terms energy: -88.773473 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -8.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -176.759998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.759998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.759998 (E_RNA) where: Base-Base interactions energy: -85.414 where: short stacking energy: -85.414 Base-Backbone interact. energy: -0.450 local terms energy: -90.896039 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -16.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -147.099736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.099736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.099736 (E_RNA) where: Base-Base interactions energy: -60.820 where: short stacking energy: -56.932 Base-Backbone interact. energy: -0.474 local terms energy: -85.805411 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -4.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -162.637681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.637681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.637681 (E_RNA) where: Base-Base interactions energy: -71.570 where: short stacking energy: -71.288 Base-Backbone interact. energy: -0.045 local terms energy: -91.022620 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -14.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -109.526034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.526034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.526034 (E_RNA) where: Base-Base interactions energy: -42.036 where: short stacking energy: -34.207 Base-Backbone interact. energy: 0.422 local terms energy: -67.911868 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -135.296408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.296408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.296408 (E_RNA) where: Base-Base interactions energy: -58.999 where: short stacking energy: -58.969 Base-Backbone interact. energy: -0.598 local terms energy: -75.699658 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -7.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -114.294416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.294416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.294416 (E_RNA) where: Base-Base interactions energy: -53.431 where: short stacking energy: -52.585 Base-Backbone interact. energy: 0.039 local terms energy: -60.901870 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -6.285 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -218.773849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.773849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.773849 (E_RNA) where: Base-Base interactions energy: -109.970 where: short stacking energy: -105.245 Base-Backbone interact. energy: -0.134 local terms energy: -108.669983 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -21.118 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: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -214.133514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.133514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.133514 (E_RNA) where: Base-Base interactions energy: -112.088 where: short stacking energy: -112.088 Base-Backbone interact. energy: -0.172 local terms energy: -101.873623 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -5.451 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -189.165169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.165169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.165169 (E_RNA) where: Base-Base interactions energy: -89.952 where: short stacking energy: -89.952 Base-Backbone interact. energy: -0.493 local terms energy: -98.720105 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -19.019 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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -178.730348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.730348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.730348 (E_RNA) where: Base-Base interactions energy: -88.707 where: short stacking energy: -88.194 Base-Backbone interact. energy: -0.124 local terms energy: -89.899145 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -14.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -141.636153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.636153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.636153 (E_RNA) where: Base-Base interactions energy: -62.418 where: short stacking energy: -62.418 Base-Backbone interact. energy: 0.933 local terms energy: -80.151039 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -7.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -151.527557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.527557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.527557 (E_RNA) where: Base-Base interactions energy: -70.639 where: short stacking energy: -67.110 Base-Backbone interact. energy: -0.841 local terms energy: -80.047160 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -11.467 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: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -149.677335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.677335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.677335 (E_RNA) where: Base-Base interactions energy: -71.360 where: short stacking energy: -68.084 Base-Backbone interact. energy: -0.107 local terms energy: -78.210012 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -10.572 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: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -140.810433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.810433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.810433 (E_RNA) where: Base-Base interactions energy: -54.540 where: short stacking energy: -54.200 Base-Backbone interact. energy: 0.152 local terms energy: -86.422498 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -11.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -123.182759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.182759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.182759 (E_RNA) where: Base-Base interactions energy: -51.552 where: short stacking energy: -50.478 Base-Backbone interact. energy: -0.170 local terms energy: -71.460928 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -4.752 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: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -118.047821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.047821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.047821 (E_RNA) where: Base-Base interactions energy: -48.515 where: short stacking energy: -45.813 Base-Backbone interact. energy: -0.540 local terms energy: -68.992796 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -228.316924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.316924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.316924 (E_RNA) where: Base-Base interactions energy: -114.752 where: short stacking energy: -114.752 Base-Backbone interact. energy: -0.000 local terms energy: -113.564693 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -217.564897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.564897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.564897 (E_RNA) where: Base-Base interactions energy: -111.383 where: short stacking energy: -111.383 Base-Backbone interact. energy: -0.002 local terms energy: -106.179877 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -192.717523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.717523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.717523 (E_RNA) where: Base-Base interactions energy: -88.849 where: short stacking energy: -88.985 Base-Backbone interact. energy: -0.805 local terms energy: -103.063690 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -179.312438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.312438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.312438 (E_RNA) where: Base-Base interactions energy: -80.610 where: short stacking energy: -79.132 Base-Backbone interact. energy: -0.115 local terms energy: -98.587647 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -17.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -181.970401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.970401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.970401 (E_RNA) where: Base-Base interactions energy: -84.680 where: short stacking energy: -81.377 Base-Backbone interact. energy: -0.087 local terms energy: -97.203557 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -17.910 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -180.033482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.033482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.033482 (E_RNA) where: Base-Base interactions energy: -93.000 where: short stacking energy: -91.780 Base-Backbone interact. energy: 0.169 local terms energy: -87.201894 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -10.898 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: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -148.492536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.492536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.492536 (E_RNA) where: Base-Base interactions energy: -66.925 where: short stacking energy: -65.380 Base-Backbone interact. energy: -0.299 local terms energy: -81.268763 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -9.011 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: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -126.308598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.308598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.308598 (E_RNA) where: Base-Base interactions energy: -60.951 where: short stacking energy: -57.146 Base-Backbone interact. energy: -0.130 local terms energy: -65.227736 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -5.611 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: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -122.957429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.957429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.957429 (E_RNA) where: Base-Base interactions energy: -57.175 where: short stacking energy: -51.552 Base-Backbone interact. energy: 0.231 local terms energy: -66.013241 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -9.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -122.918849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.918849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.918849 (E_RNA) where: Base-Base interactions energy: -52.560 where: short stacking energy: -52.266 Base-Backbone interact. energy: 1.322 local terms energy: -71.681509 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -8.287 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: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -232.149347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.149347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.149347 (E_RNA) where: Base-Base interactions energy: -117.920 where: short stacking energy: -117.920 Base-Backbone interact. energy: -0.005 local terms energy: -114.224966 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -203.215382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.215382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.215382 (E_RNA) where: Base-Base interactions energy: -96.227 where: short stacking energy: -94.959 Base-Backbone interact. energy: -0.239 local terms energy: -106.749335 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -217.423678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.423678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.423678 (E_RNA) where: Base-Base interactions energy: -105.837 where: short stacking energy: -105.837 Base-Backbone interact. energy: -0.016 local terms energy: -111.570311 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -24.409 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: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -206.875019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.875019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.875019 (E_RNA) where: Base-Base interactions energy: -107.747 where: short stacking energy: -107.747 Base-Backbone interact. energy: -0.003 local terms energy: -99.125617 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -166.763420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.763420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.763420 (E_RNA) where: Base-Base interactions energy: -83.083 where: short stacking energy: -78.681 Base-Backbone interact. energy: 0.980 local terms energy: -84.660253 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -11.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -137.842918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.842918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.842918 (E_RNA) where: Base-Base interactions energy: -60.555 where: short stacking energy: -60.555 Base-Backbone interact. energy: -0.385 local terms energy: -76.902376 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -7.956 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: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -164.906846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.906846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.906846 (E_RNA) where: Base-Base interactions energy: -73.300 where: short stacking energy: -70.297 Base-Backbone interact. energy: 0.361 local terms energy: -91.968076 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -16.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -145.373798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.373798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.373798 (E_RNA) where: Base-Base interactions energy: -58.381 where: short stacking energy: -52.523 Base-Backbone interact. energy: -0.062 local terms energy: -86.931203 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -8.826 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: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -136.954765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.954765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.954765 (E_RNA) where: Base-Base interactions energy: -57.619 where: short stacking energy: -57.619 Base-Backbone interact. energy: 0.526 local terms energy: -79.862183 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -7.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -120.752952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.752952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.752952 (E_RNA) where: Base-Base interactions energy: -56.717 where: short stacking energy: -50.432 Base-Backbone interact. energy: -0.144 local terms energy: -63.891552 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -227.789274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.789274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.789274 (E_RNA) where: Base-Base interactions energy: -120.079 where: short stacking energy: -120.079 Base-Backbone interact. energy: -0.093 local terms energy: -107.617503 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -28.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -201.282541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.282541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.282541 (E_RNA) where: Base-Base interactions energy: -92.826 where: short stacking energy: -92.826 Base-Backbone interact. energy: -0.151 local terms energy: -108.305689 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -23.119 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: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -212.955005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.955005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.955005 (E_RNA) where: Base-Base interactions energy: -107.924 where: short stacking energy: -107.924 Base-Backbone interact. energy: -0.017 local terms energy: -105.014760 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -24.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -198.045550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.045550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.045550 (E_RNA) where: Base-Base interactions energy: -98.709 where: short stacking energy: -98.709 Base-Backbone interact. energy: -0.174 local terms energy: -99.162637 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -27.165 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: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -162.785066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.785066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.785066 (E_RNA) where: Base-Base interactions energy: -81.691 where: short stacking energy: -74.574 Base-Backbone interact. energy: -0.849 local terms energy: -80.244908 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -15.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -164.233675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.233675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.233675 (E_RNA) where: Base-Base interactions energy: -74.229 where: short stacking energy: -74.229 Base-Backbone interact. energy: -0.030 local terms energy: -89.975013 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -14.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -157.077058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.077058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.077058 (E_RNA) where: Base-Base interactions energy: -70.703 where: short stacking energy: -70.703 Base-Backbone interact. energy: -0.078 local terms energy: -86.295236 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -12.686 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: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -128.859452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.859452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.859452 (E_RNA) where: Base-Base interactions energy: -56.430 where: short stacking energy: -55.819 Base-Backbone interact. energy: -0.140 local terms energy: -72.289206 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -9.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -120.834897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.834897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.834897 (E_RNA) where: Base-Base interactions energy: -48.883 where: short stacking energy: -45.710 Base-Backbone interact. energy: -0.284 local terms energy: -71.668429 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -127.998869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.998869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.998869 (E_RNA) where: Base-Base interactions energy: -52.079 where: short stacking energy: -51.940 Base-Backbone interact. energy: -0.205 local terms energy: -75.714106 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -11.745 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -250.708260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.708260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.708260 (E_RNA) where: Base-Base interactions energy: -128.750 where: short stacking energy: -128.750 Base-Backbone interact. energy: -0.001 local terms energy: -121.957394 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -32.511 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: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -220.037904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.037904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.037904 (E_RNA) where: Base-Base interactions energy: -111.629 where: short stacking energy: -111.629 Base-Backbone interact. energy: -0.063 local terms energy: -108.345422 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -187.460787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.460787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.460787 (E_RNA) where: Base-Base interactions energy: -94.829 where: short stacking energy: -94.829 Base-Backbone interact. energy: -0.144 local terms energy: -92.488539 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -13.073 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: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -184.825282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.825282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.825282 (E_RNA) where: Base-Base interactions energy: -87.992 where: short stacking energy: -82.908 Base-Backbone interact. energy: -0.350 local terms energy: -96.483490 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -15.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -172.351964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.351964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.351964 (E_RNA) where: Base-Base interactions energy: -86.017 where: short stacking energy: -86.017 Base-Backbone interact. energy: 1.287 local terms energy: -87.621415 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -11.608 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: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -165.824645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.824645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.824645 (E_RNA) where: Base-Base interactions energy: -77.523 where: short stacking energy: -72.825 Base-Backbone interact. energy: -0.746 local terms energy: -87.555766 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -150.123603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.123603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.123603 (E_RNA) where: Base-Base interactions energy: -70.751 where: short stacking energy: -70.751 Base-Backbone interact. energy: -0.259 local terms energy: -79.113559 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -13.522 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: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -128.338462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.338462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.338462 (E_RNA) where: Base-Base interactions energy: -53.496 where: short stacking energy: -48.232 Base-Backbone interact. energy: -0.677 local terms energy: -74.165068 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -13.656 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: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -117.919609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.919609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.919609 (E_RNA) where: Base-Base interactions energy: -49.814 where: short stacking energy: -48.577 Base-Backbone interact. energy: -0.490 local terms energy: -67.615852 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -131.837655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.837655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.837655 (E_RNA) where: Base-Base interactions energy: -64.813 where: short stacking energy: -62.742 Base-Backbone interact. energy: 0.315 local terms energy: -67.339545 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -232.023492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.023492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.023492 (E_RNA) where: Base-Base interactions energy: -119.314 where: short stacking energy: -119.314 Base-Backbone interact. energy: -0.426 local terms energy: -112.282987 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -30.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -212.406137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.406137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.406137 (E_RNA) where: Base-Base interactions energy: -114.406 where: short stacking energy: -110.762 Base-Backbone interact. energy: 0.884 local terms energy: -98.885038 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -202.610473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.610473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.610473 (E_RNA) where: Base-Base interactions energy: -99.453 where: short stacking energy: -97.343 Base-Backbone interact. energy: -0.086 local terms energy: -103.071880 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -175.257365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.257365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.257365 (E_RNA) where: Base-Base interactions energy: -81.238 where: short stacking energy: -81.238 Base-Backbone interact. energy: -0.240 local terms energy: -93.778964 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -169.140916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.140916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.140916 (E_RNA) where: Base-Base interactions energy: -71.124 where: short stacking energy: -69.169 Base-Backbone interact. energy: -0.054 local terms energy: -97.962668 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -135.388427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.388427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.388427 (E_RNA) where: Base-Base interactions energy: -58.979 where: short stacking energy: -57.789 Base-Backbone interact. energy: 1.190 local terms energy: -77.599573 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -4.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -172.303065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.303065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.303065 (E_RNA) where: Base-Base interactions energy: -87.775 where: short stacking energy: -86.984 Base-Backbone interact. energy: -0.193 local terms energy: -84.334665 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -14.570 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: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -134.473910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.473910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.473910 (E_RNA) where: Base-Base interactions energy: -65.186 where: short stacking energy: -60.166 Base-Backbone interact. energy: -0.721 local terms energy: -68.566838 where: bonds (distance) C4'-P energy: -10.496 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -13.104 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: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -120.698988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.698988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.698988 (E_RNA) where: Base-Base interactions energy: -50.735 where: short stacking energy: -50.735 Base-Backbone interact. energy: -0.195 local terms energy: -69.768664 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: -5.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -127.684260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.684260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.684260 (E_RNA) where: Base-Base interactions energy: -53.076 where: short stacking energy: -49.262 Base-Backbone interact. energy: -0.451 local terms energy: -74.157262 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -11.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -239.966048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.966048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.966048 (E_RNA) where: Base-Base interactions energy: -122.362 where: short stacking energy: -113.998 Base-Backbone interact. energy: -0.006 local terms energy: -117.598129 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -223.038223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.038223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.038223 (E_RNA) where: Base-Base interactions energy: -110.729 where: short stacking energy: -110.729 Base-Backbone interact. energy: -0.000 local terms energy: -112.309059 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -208.370200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.370200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.370200 (E_RNA) where: Base-Base interactions energy: -109.305 where: short stacking energy: -108.467 Base-Backbone interact. energy: -0.005 local terms energy: -99.059830 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -167.633167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.633167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.633167 (E_RNA) where: Base-Base interactions energy: -91.855 where: short stacking energy: -90.052 Base-Backbone interact. energy: 1.115 local terms energy: -76.893485 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -16.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -176.420618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.420618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.420618 (E_RNA) where: Base-Base interactions energy: -80.334 where: short stacking energy: -80.334 Base-Backbone interact. energy: -0.314 local terms energy: -95.772516 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -15.227 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: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -174.119075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.119075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.119075 (E_RNA) where: Base-Base interactions energy: -79.691 where: short stacking energy: -78.950 Base-Backbone interact. energy: -0.159 local terms energy: -94.269041 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -11.532 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: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -145.441364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.441364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.441364 (E_RNA) where: Base-Base interactions energy: -73.764 where: short stacking energy: -73.599 Base-Backbone interact. energy: -0.162 local terms energy: -71.514796 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -9.380 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: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -129.262599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.262599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.262599 (E_RNA) where: Base-Base interactions energy: -54.202 where: short stacking energy: -54.162 Base-Backbone interact. energy: -1.031 local terms energy: -74.029517 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -121.212025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.212025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.212025 (E_RNA) where: Base-Base interactions energy: -45.365 where: short stacking energy: -45.264 Base-Backbone interact. energy: -0.759 local terms energy: -75.088775 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -14.202 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: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -114.478743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.478743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.478743 (E_RNA) where: Base-Base interactions energy: -52.592 where: short stacking energy: -52.265 Base-Backbone interact. energy: 0.252 local terms energy: -62.138250 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: 4.966 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -232.214907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.214907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.214907 (E_RNA) where: Base-Base interactions energy: -121.951 where: short stacking energy: -121.023 Base-Backbone interact. energy: -0.035 local terms energy: -110.229281 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -203.996299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.996299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.996299 (E_RNA) where: Base-Base interactions energy: -108.633 where: short stacking energy: -106.996 Base-Backbone interact. energy: -0.061 local terms energy: -95.302667 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -197.604369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.604369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.604369 (E_RNA) where: Base-Base interactions energy: -95.871 where: short stacking energy: -88.645 Base-Backbone interact. energy: -0.326 local terms energy: -101.407201 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -205.252612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.252612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.252612 (E_RNA) where: Base-Base interactions energy: -102.030 where: short stacking energy: -101.887 Base-Backbone interact. energy: 4.446 local terms energy: -107.667997 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -153.901183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.901183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.901183 (E_RNA) where: Base-Base interactions energy: -73.085 where: short stacking energy: -72.056 Base-Backbone interact. energy: -0.044 local terms energy: -80.771959 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -3.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -148.339197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.339197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.339197 (E_RNA) where: Base-Base interactions energy: -64.766 where: short stacking energy: -64.766 Base-Backbone interact. energy: -0.096 local terms energy: -83.477591 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -10.968 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: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -159.176853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.176853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.176853 (E_RNA) where: Base-Base interactions energy: -76.229 where: short stacking energy: -75.878 Base-Backbone interact. energy: -0.243 local terms energy: -82.704688 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -14.853 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: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -133.733405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.733405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.733405 (E_RNA) where: Base-Base interactions energy: -54.667 where: short stacking energy: -54.386 Base-Backbone interact. energy: -0.210 local terms energy: -78.855757 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -10.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -117.798004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.798004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.798004 (E_RNA) where: Base-Base interactions energy: -55.671 where: short stacking energy: -55.552 Base-Backbone interact. energy: 0.514 local terms energy: -62.641209 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -9.701 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -106.816435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.816435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.816435 (E_RNA) where: Base-Base interactions energy: -45.546 where: short stacking energy: -43.417 Base-Backbone interact. energy: -1.104 local terms energy: -60.166018 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: 3.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -230.332770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.332770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.332770 (E_RNA) where: Base-Base interactions energy: -113.892 where: short stacking energy: -113.892 Base-Backbone interact. energy: -0.028 local terms energy: -116.412907 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -30.769 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: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -207.589440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.589440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.589440 (E_RNA) where: Base-Base interactions energy: -101.445 where: short stacking energy: -100.486 Base-Backbone interact. energy: -0.003 local terms energy: -106.141851 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -23.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -204.354703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.354703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.354703 (E_RNA) where: Base-Base interactions energy: -101.738 where: short stacking energy: -101.738 Base-Backbone interact. energy: -0.149 local terms energy: -102.467777 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -19.041 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: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -180.263560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.263560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.263560 (E_RNA) where: Base-Base interactions energy: -87.126 where: short stacking energy: -86.583 Base-Backbone interact. energy: -0.021 local terms energy: -93.117008 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -17.115 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: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -149.986131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.986131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.986131 (E_RNA) where: Base-Base interactions energy: -70.705 where: short stacking energy: -70.843 Base-Backbone interact. energy: -0.187 local terms energy: -79.093930 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -10.949 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: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -160.008428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.008428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.008428 (E_RNA) where: Base-Base interactions energy: -78.956 where: short stacking energy: -74.576 Base-Backbone interact. energy: -0.196 local terms energy: -80.856388 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -146.411612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.411612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.411612 (E_RNA) where: Base-Base interactions energy: -63.306 where: short stacking energy: -63.306 Base-Backbone interact. energy: -0.124 local terms energy: -82.980901 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -14.196 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: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -143.176349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.176349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.176349 (E_RNA) where: Base-Base interactions energy: -64.211 where: short stacking energy: -59.412 Base-Backbone interact. energy: -0.618 local terms energy: -78.347266 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -7.782 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: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -120.281782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.281782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.281782 (E_RNA) where: Base-Base interactions energy: -49.508 where: short stacking energy: -49.508 Base-Backbone interact. energy: -0.092 local terms energy: -70.681935 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -8.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -120.170028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.170028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.170028 (E_RNA) where: Base-Base interactions energy: -47.833 where: short stacking energy: -44.336 Base-Backbone interact. energy: 0.412 local terms energy: -72.748258 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -5.296 tors. eta vs tors. theta energy: -3.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -240.561249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.561249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.561249 (E_RNA) where: Base-Base interactions energy: -126.313 where: short stacking energy: -124.362 Base-Backbone interact. energy: -0.029 local terms energy: -114.218581 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -215.116328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.116328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.116328 (E_RNA) where: Base-Base interactions energy: -108.799 where: short stacking energy: -108.799 Base-Backbone interact. energy: -0.018 local terms energy: -106.299039 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -193.990424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.990424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.990424 (E_RNA) where: Base-Base interactions energy: -101.161 where: short stacking energy: -97.028 Base-Backbone interact. energy: -0.024 local terms energy: -92.805944 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -194.467636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.467636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.467636 (E_RNA) where: Base-Base interactions energy: -101.517 where: short stacking energy: -97.384 Base-Backbone interact. energy: 0.033 local terms energy: -92.983985 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -169.423434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.423434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.423434 (E_RNA) where: Base-Base interactions energy: -67.986 where: short stacking energy: -67.986 Base-Backbone interact. energy: -0.204 local terms energy: -101.233474 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -19.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -147.422032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.422032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.422032 (E_RNA) where: Base-Base interactions energy: -61.672 where: short stacking energy: -61.672 Base-Backbone interact. energy: -0.130 local terms energy: -85.620211 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -11.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -152.750524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.750524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.750524 (E_RNA) where: Base-Base interactions energy: -68.124 where: short stacking energy: -68.124 Base-Backbone interact. energy: -0.161 local terms energy: -84.465580 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -8.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -142.184033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.184033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.184033 (E_RNA) where: Base-Base interactions energy: -73.393 where: short stacking energy: -67.206 Base-Backbone interact. energy: -0.266 local terms energy: -68.525242 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -4.264 tors. eta vs tors. theta energy: -9.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -127.534329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.534329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.534329 (E_RNA) where: Base-Base interactions energy: -50.195 where: short stacking energy: -50.295 Base-Backbone interact. energy: -0.152 local terms energy: -77.187453 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -8.312 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: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -112.964151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.964151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.964151 (E_RNA) where: Base-Base interactions energy: -43.973 where: short stacking energy: -43.301 Base-Backbone interact. energy: -0.320 local terms energy: -68.670547 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -6.275 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: 185 Temperature: 0.900000 Total energy: -241.861398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.861398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.861398 (E_RNA) where: Base-Base interactions energy: -125.470 where: short stacking energy: -123.912 Base-Backbone interact. energy: -0.132 local terms energy: -116.260208 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -198.921092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.921092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.921092 (E_RNA) where: Base-Base interactions energy: -97.861 where: short stacking energy: -97.861 Base-Backbone interact. energy: -0.088 local terms energy: -100.972087 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -15.377 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: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -185.712191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.712191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.712191 (E_RNA) where: Base-Base interactions energy: -90.870 where: short stacking energy: -90.870 Base-Backbone interact. energy: -0.093 local terms energy: -94.749488 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -12.675 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: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -168.265490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.265490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.265490 (E_RNA) where: Base-Base interactions energy: -86.339 where: short stacking energy: -77.371 Base-Backbone interact. energy: -0.227 local terms energy: -81.699354 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -13.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -171.745592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.745592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.745592 (E_RNA) where: Base-Base interactions energy: -81.334 where: short stacking energy: -70.413 Base-Backbone interact. energy: -0.511 local terms energy: -89.899955 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -7.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -156.185998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.185998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.185998 (E_RNA) where: Base-Base interactions energy: -70.664 where: short stacking energy: -69.218 Base-Backbone interact. energy: 0.298 local terms energy: -85.820780 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -9.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -147.142428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.142428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.142428 (E_RNA) where: Base-Base interactions energy: -72.217 where: short stacking energy: -72.217 Base-Backbone interact. energy: -0.092 local terms energy: -74.833306 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -9.752 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: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -135.339706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.339706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.339706 (E_RNA) where: Base-Base interactions energy: -56.362 where: short stacking energy: -53.990 Base-Backbone interact. energy: -0.517 local terms energy: -78.459928 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -3.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -137.601947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.601947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.601947 (E_RNA) where: Base-Base interactions energy: -56.022 where: short stacking energy: -57.133 Base-Backbone interact. energy: -0.460 local terms energy: -81.119708 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -8.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -125.251071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.251071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.251071 (E_RNA) where: Base-Base interactions energy: -52.574 where: short stacking energy: -52.574 Base-Backbone interact. energy: -0.494 local terms energy: -72.183375 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -246.848113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.848113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.848113 (E_RNA) where: Base-Base interactions energy: -126.056 where: short stacking energy: -124.856 Base-Backbone interact. energy: -0.708 local terms energy: -120.084345 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -208.497579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.497579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.497579 (E_RNA) where: Base-Base interactions energy: -104.836 where: short stacking energy: -100.925 Base-Backbone interact. energy: -0.008 local terms energy: -103.654273 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -204.290367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.290367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.290367 (E_RNA) where: Base-Base interactions energy: -101.576 where: short stacking energy: -101.496 Base-Backbone interact. energy: -0.123 local terms energy: -102.590909 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -25.537 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: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -184.698808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.698808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.698808 (E_RNA) where: Base-Base interactions energy: -86.657 where: short stacking energy: -84.060 Base-Backbone interact. energy: -1.071 local terms energy: -96.970403 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -165.140259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.140259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.140259 (E_RNA) where: Base-Base interactions energy: -78.179 where: short stacking energy: -76.401 Base-Backbone interact. energy: 0.185 local terms energy: -87.146010 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -9.301 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: 186 Temperature: 1.150000 Total energy: -168.502891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.502891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.502891 (E_RNA) where: Base-Base interactions energy: -77.214 where: short stacking energy: -75.239 Base-Backbone interact. energy: -0.163 local terms energy: -91.125765 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -17.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -142.687688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.687688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.687688 (E_RNA) where: Base-Base interactions energy: -69.125 where: short stacking energy: -69.125 Base-Backbone interact. energy: -0.197 local terms energy: -73.365500 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -7.591 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: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -130.424963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.424963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.424963 (E_RNA) where: Base-Base interactions energy: -68.093 where: short stacking energy: -64.435 Base-Backbone interact. energy: -0.134 local terms energy: -62.197533 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -11.918 flat angles P-C4'-P energy: -7.413 tors. eta vs tors. theta energy: -2.991 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: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -139.078796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.078796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.078796 (E_RNA) where: Base-Base interactions energy: -60.110 where: short stacking energy: -60.110 Base-Backbone interact. energy: -0.793 local terms energy: -78.176228 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -7.813 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: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -124.199628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.199628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.199628 (E_RNA) where: Base-Base interactions energy: -56.529 where: short stacking energy: -55.246 Base-Backbone interact. energy: -0.059 local terms energy: -67.612412 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -4.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -231.828030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.828030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.828030 (E_RNA) where: Base-Base interactions energy: -118.349 where: short stacking energy: -117.184 Base-Backbone interact. energy: -0.019 local terms energy: -113.459654 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -29.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -202.662579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.662579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.662579 (E_RNA) where: Base-Base interactions energy: -102.314 where: short stacking energy: -102.314 Base-Backbone interact. energy: -0.347 local terms energy: -100.001903 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -209.907516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.907516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.907516 (E_RNA) where: Base-Base interactions energy: -105.849 where: short stacking energy: -96.100 Base-Backbone interact. energy: -0.081 local terms energy: -103.977417 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -13.972 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: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -167.948646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.948646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.948646 (E_RNA) where: Base-Base interactions energy: -74.142 where: short stacking energy: -69.323 Base-Backbone interact. energy: -0.024 local terms energy: -93.782641 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -9.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -171.764380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.764380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.764380 (E_RNA) where: Base-Base interactions energy: -93.280 where: short stacking energy: -85.955 Base-Backbone interact. energy: -0.271 local terms energy: -78.213932 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -10.710 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: 187 Temperature: 1.150000 Total energy: -150.784910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.784910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.784910 (E_RNA) where: Base-Base interactions energy: -69.431 where: short stacking energy: -68.209 Base-Backbone interact. energy: -0.201 local terms energy: -81.153142 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -9.987 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: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -142.304977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.304977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.304977 (E_RNA) where: Base-Base interactions energy: -64.287 where: short stacking energy: -61.940 Base-Backbone interact. energy: -0.254 local terms energy: -77.764716 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -9.046 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: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -142.843139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.843139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.843139 (E_RNA) where: Base-Base interactions energy: -67.326 where: short stacking energy: -63.983 Base-Backbone interact. energy: -0.289 local terms energy: -75.227939 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -5.743 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: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -121.327743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.327743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.327743 (E_RNA) where: Base-Base interactions energy: -45.537 where: short stacking energy: -35.994 Base-Backbone interact. energy: 0.568 local terms energy: -76.358472 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -121.719003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.719003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.719003 (E_RNA) where: Base-Base interactions energy: -56.271 where: short stacking energy: -52.362 Base-Backbone interact. energy: -1.243 local terms energy: -64.205546 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -3.458 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: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -228.235096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.235096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.235096 (E_RNA) where: Base-Base interactions energy: -112.920 where: short stacking energy: -112.920 Base-Backbone interact. energy: -0.100 local terms energy: -115.215349 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -24.588 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: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -209.346784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.346784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.346784 (E_RNA) where: Base-Base interactions energy: -104.559 where: short stacking energy: -100.398 Base-Backbone interact. energy: -0.777 local terms energy: -104.011022 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -199.727240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.727240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.727240 (E_RNA) where: Base-Base interactions energy: -101.517 where: short stacking energy: -100.884 Base-Backbone interact. energy: -0.033 local terms energy: -98.177468 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -165.928215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.928215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.928215 (E_RNA) where: Base-Base interactions energy: -79.855 where: short stacking energy: -77.029 Base-Backbone interact. energy: -0.302 local terms energy: -85.771073 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -10.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -176.026705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.026705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.026705 (E_RNA) where: Base-Base interactions energy: -84.843 where: short stacking energy: -84.614 Base-Backbone interact. energy: -0.391 local terms energy: -90.792965 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -167.792648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.792648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.792648 (E_RNA) where: Base-Base interactions energy: -79.694 where: short stacking energy: -79.694 Base-Backbone interact. energy: -0.110 local terms energy: -87.988639 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -11.065 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: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -142.942057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.942057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.942057 (E_RNA) where: Base-Base interactions energy: -56.806 where: short stacking energy: -55.765 Base-Backbone interact. energy: -0.168 local terms energy: -85.967945 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -6.070 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: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -147.183305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.183305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.183305 (E_RNA) where: Base-Base interactions energy: -61.020 where: short stacking energy: -58.601 Base-Backbone interact. energy: -0.148 local terms energy: -86.015185 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -9.715 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: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -122.685202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.685202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.685202 (E_RNA) where: Base-Base interactions energy: -51.434 where: short stacking energy: -45.915 Base-Backbone interact. energy: -0.350 local terms energy: -70.901136 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -114.116701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.116701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.116701 (E_RNA) where: Base-Base interactions energy: -40.152 where: short stacking energy: -40.352 Base-Backbone interact. energy: 0.227 local terms energy: -74.191822 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -10.852 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: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -218.277127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.277127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.277127 (E_RNA) where: Base-Base interactions energy: -99.823 where: short stacking energy: -99.538 Base-Backbone interact. energy: -1.073 local terms energy: -117.380827 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -215.743011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.743011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.743011 (E_RNA) where: Base-Base interactions energy: -103.472 where: short stacking energy: -103.472 Base-Backbone interact. energy: -0.021 local terms energy: -112.250883 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -26.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -184.106381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.106381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.106381 (E_RNA) where: Base-Base interactions energy: -90.401 where: short stacking energy: -87.380 Base-Backbone interact. energy: 0.292 local terms energy: -93.998018 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -183.380566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.380566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.380566 (E_RNA) where: Base-Base interactions energy: -86.748 where: short stacking energy: -80.619 Base-Backbone interact. energy: 1.174 local terms energy: -97.807076 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -159.227740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.227740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.227740 (E_RNA) where: Base-Base interactions energy: -77.683 where: short stacking energy: -75.963 Base-Backbone interact. energy: -0.591 local terms energy: -80.953896 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -9.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -148.434487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.434487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.434487 (E_RNA) where: Base-Base interactions energy: -62.157 where: short stacking energy: -61.128 Base-Backbone interact. energy: -0.109 local terms energy: -86.168417 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -10.385 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: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -151.195147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.195147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.195147 (E_RNA) where: Base-Base interactions energy: -74.995 where: short stacking energy: -74.039 Base-Backbone interact. energy: 0.248 local terms energy: -76.447308 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -7.805 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: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -151.034643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.034643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.034643 (E_RNA) where: Base-Base interactions energy: -72.278 where: short stacking energy: -71.731 Base-Backbone interact. energy: -0.120 local terms energy: -78.637337 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -10.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -123.955670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.955670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.955670 (E_RNA) where: Base-Base interactions energy: -49.313 where: short stacking energy: -49.735 Base-Backbone interact. energy: -0.165 local terms energy: -74.477162 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -8.167 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -6.629 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: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -113.001572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.001572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.001572 (E_RNA) where: Base-Base interactions energy: -42.012 where: short stacking energy: -42.012 Base-Backbone interact. energy: 1.469 local terms energy: -72.458548 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -3.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -218.154751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.154751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.154751 (E_RNA) where: Base-Base interactions energy: -110.106 where: short stacking energy: -110.106 Base-Backbone interact. energy: -0.003 local terms energy: -108.045790 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -217.004938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.004938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.004938 (E_RNA) where: Base-Base interactions energy: -108.965 where: short stacking energy: -108.965 Base-Backbone interact. energy: -0.747 local terms energy: -107.292362 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -199.463022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.463022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.463022 (E_RNA) where: Base-Base interactions energy: -95.170 where: short stacking energy: -94.607 Base-Backbone interact. energy: -0.003 local terms energy: -104.290692 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -178.623299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.623299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.623299 (E_RNA) where: Base-Base interactions energy: -79.667 where: short stacking energy: -75.992 Base-Backbone interact. energy: -0.262 local terms energy: -98.694354 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -15.886 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: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -169.215651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.215651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.215651 (E_RNA) where: Base-Base interactions energy: -82.972 where: short stacking energy: -82.808 Base-Backbone interact. energy: -0.049 local terms energy: -86.194934 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -7.187 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: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -160.254842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.254842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.254842 (E_RNA) where: Base-Base interactions energy: -78.266 where: short stacking energy: -78.266 Base-Backbone interact. energy: 0.852 local terms energy: -82.841422 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -147.453201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.453201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.453201 (E_RNA) where: Base-Base interactions energy: -64.882 where: short stacking energy: -62.911 Base-Backbone interact. energy: -0.431 local terms energy: -82.141134 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -128.777004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.777004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.777004 (E_RNA) where: Base-Base interactions energy: -53.578 where: short stacking energy: -50.348 Base-Backbone interact. energy: -0.673 local terms energy: -74.525575 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -139.073508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.073508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.073508 (E_RNA) where: Base-Base interactions energy: -59.088 where: short stacking energy: -54.160 Base-Backbone interact. energy: 0.220 local terms energy: -80.205822 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -15.257 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: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -118.688152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.688152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.688152 (E_RNA) where: Base-Base interactions energy: -42.290 where: short stacking energy: -42.290 Base-Backbone interact. energy: -0.132 local terms energy: -76.266164 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -8.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -226.630178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.630178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.630178 (E_RNA) where: Base-Base interactions energy: -112.321 where: short stacking energy: -112.321 Base-Backbone interact. energy: -0.001 local terms energy: -114.307910 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -213.213695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.213695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.213695 (E_RNA) where: Base-Base interactions energy: -103.487 where: short stacking energy: -103.356 Base-Backbone interact. energy: -0.098 local terms energy: -109.629002 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -202.333434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.333434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.333434 (E_RNA) where: Base-Base interactions energy: -99.927 where: short stacking energy: -96.047 Base-Backbone interact. energy: -0.107 local terms energy: -102.300175 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -12.022 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: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -187.315126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.315126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.315126 (E_RNA) where: Base-Base interactions energy: -96.772 where: short stacking energy: -96.772 Base-Backbone interact. energy: -0.170 local terms energy: -90.373971 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -14.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -178.288504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.288504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.288504 (E_RNA) where: Base-Base interactions energy: -91.247 where: short stacking energy: -74.634 Base-Backbone interact. energy: -2.691 local terms energy: -84.350520 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -177.932313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.932313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.932313 (E_RNA) where: Base-Base interactions energy: -76.129 where: short stacking energy: -73.861 Base-Backbone interact. energy: -0.048 local terms energy: -101.755258 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -148.888003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.888003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.888003 (E_RNA) where: Base-Base interactions energy: -57.686 where: short stacking energy: -57.613 Base-Backbone interact. energy: -0.194 local terms energy: -91.007797 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -13.303 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: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -123.234562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.234562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.234562 (E_RNA) where: Base-Base interactions energy: -53.589 where: short stacking energy: -49.699 Base-Backbone interact. energy: -0.059 local terms energy: -69.585917 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -2.493 tors. eta vs tors. theta energy: -2.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -121.325117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.325117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.325117 (E_RNA) where: Base-Base interactions energy: -54.639 where: short stacking energy: -54.639 Base-Backbone interact. energy: -0.916 local terms energy: -65.770903 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -10.174 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -3.829 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: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -137.096573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.096573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.096573 (E_RNA) where: Base-Base interactions energy: -57.090 where: short stacking energy: -53.617 Base-Backbone interact. energy: -0.208 local terms energy: -79.798958 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -234.544909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.544909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.544909 (E_RNA) where: Base-Base interactions energy: -127.291 where: short stacking energy: -118.637 Base-Backbone interact. energy: -0.967 local terms energy: -106.286935 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -206.332349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.332349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.332349 (E_RNA) where: Base-Base interactions energy: -103.864 where: short stacking energy: -103.864 Base-Backbone interact. energy: -0.011 local terms energy: -102.457361 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -195.796001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.796001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.796001 (E_RNA) where: Base-Base interactions energy: -94.508 where: short stacking energy: -87.568 Base-Backbone interact. energy: -0.397 local terms energy: -100.891827 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -17.040 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: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -179.449640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.449640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.449640 (E_RNA) where: Base-Base interactions energy: -82.490 where: short stacking energy: -80.591 Base-Backbone interact. energy: 0.148 local terms energy: -97.108166 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -17.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -161.501478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.501478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.501478 (E_RNA) where: Base-Base interactions energy: -83.298 where: short stacking energy: -83.298 Base-Backbone interact. energy: -0.097 local terms energy: -78.106124 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -13.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -154.060691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.060691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.060691 (E_RNA) where: Base-Base interactions energy: -66.912 where: short stacking energy: -66.912 Base-Backbone interact. energy: -0.135 local terms energy: -87.014512 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -18.458 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: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -136.710055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.710055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.710055 (E_RNA) where: Base-Base interactions energy: -58.573 where: short stacking energy: -57.711 Base-Backbone interact. energy: -0.581 local terms energy: -77.555876 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -163.140733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.140733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.140733 (E_RNA) where: Base-Base interactions energy: -85.053 where: short stacking energy: -80.137 Base-Backbone interact. energy: -0.499 local terms energy: -77.588423 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -11.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -119.413729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.413729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.413729 (E_RNA) where: Base-Base interactions energy: -50.438 where: short stacking energy: -48.114 Base-Backbone interact. energy: -1.541 local terms energy: -67.435085 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -6.996 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: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -117.300330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.300330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.300330 (E_RNA) where: Base-Base interactions energy: -53.473 where: short stacking energy: -50.775 Base-Backbone interact. energy: -0.148 local terms energy: -63.678963 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -10.196 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: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -240.067973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.067973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.067973 (E_RNA) where: Base-Base interactions energy: -131.137 where: short stacking energy: -122.557 Base-Backbone interact. energy: -0.122 local terms energy: -108.809526 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -26.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -206.761652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.761652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.761652 (E_RNA) where: Base-Base interactions energy: -105.779 where: short stacking energy: -99.502 Base-Backbone interact. energy: -0.446 local terms energy: -100.536428 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -201.797338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.797338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.797338 (E_RNA) where: Base-Base interactions energy: -100.003 where: short stacking energy: -95.048 Base-Backbone interact. energy: -0.265 local terms energy: -101.528883 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -19.968 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: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -189.479404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.479404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.479404 (E_RNA) where: Base-Base interactions energy: -94.499 where: short stacking energy: -94.499 Base-Backbone interact. energy: -0.001 local terms energy: -94.979584 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -178.717756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.717756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.717756 (E_RNA) where: Base-Base interactions energy: -81.987 where: short stacking energy: -80.902 Base-Backbone interact. energy: -0.692 local terms energy: -96.038540 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -15.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -142.719125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.719125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.719125 (E_RNA) where: Base-Base interactions energy: -66.833 where: short stacking energy: -66.233 Base-Backbone interact. energy: -1.812 local terms energy: -74.074616 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -10.275 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: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -148.644101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.644101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.644101 (E_RNA) where: Base-Base interactions energy: -70.146 where: short stacking energy: -70.146 Base-Backbone interact. energy: -0.101 local terms energy: -78.398001 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -13.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -134.789670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.789670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.789670 (E_RNA) where: Base-Base interactions energy: -58.384 where: short stacking energy: -58.200 Base-Backbone interact. energy: 0.605 local terms energy: -77.011335 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -2.858 tors. eta vs tors. theta energy: -12.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -125.363808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.363808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.363808 (E_RNA) where: Base-Base interactions energy: -59.612 where: short stacking energy: -58.951 Base-Backbone interact. energy: -0.716 local terms energy: -65.035930 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -6.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -134.550057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.550057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.550057 (E_RNA) where: Base-Base interactions energy: -64.643 where: short stacking energy: -62.075 Base-Backbone interact. energy: 2.424 local terms energy: -72.331188 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -6.676 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: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -251.494177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.494177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.494177 (E_RNA) where: Base-Base interactions energy: -128.863 where: short stacking energy: -124.572 Base-Backbone interact. energy: -0.001 local terms energy: -122.629966 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -33.342 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: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -221.764822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.764822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.764822 (E_RNA) where: Base-Base interactions energy: -124.973 where: short stacking energy: -110.857 Base-Backbone interact. energy: -0.858 local terms energy: -95.934321 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -196.890986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.890986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.890986 (E_RNA) where: Base-Base interactions energy: -98.954 where: short stacking energy: -95.435 Base-Backbone interact. energy: -0.679 local terms energy: -97.257819 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -13.863 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: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -224.101571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.101571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.101571 (E_RNA) where: Base-Base interactions energy: -118.849 where: short stacking energy: -103.047 Base-Backbone interact. energy: -1.957 local terms energy: -103.295211 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -161.627899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.627899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.627899 (E_RNA) where: Base-Base interactions energy: -69.829 where: short stacking energy: -69.829 Base-Backbone interact. energy: -0.162 local terms energy: -91.637268 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -12.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -158.025145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.025145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.025145 (E_RNA) where: Base-Base interactions energy: -69.752 where: short stacking energy: -60.950 Base-Backbone interact. energy: -0.065 local terms energy: -88.207929 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -11.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -150.835156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.835156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.835156 (E_RNA) where: Base-Base interactions energy: -74.547 where: short stacking energy: -74.321 Base-Backbone interact. energy: -0.159 local terms energy: -76.129150 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -13.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -135.173332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.173332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.173332 (E_RNA) where: Base-Base interactions energy: -54.205 where: short stacking energy: -45.029 Base-Backbone interact. energy: -0.679 local terms energy: -80.288588 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -14.479 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: 194 Temperature: 1.300000 Total energy: -122.810251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.810251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.810251 (E_RNA) where: Base-Base interactions energy: -38.485 where: short stacking energy: -38.077 Base-Backbone interact. energy: -1.895 local terms energy: -82.430122 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -8.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -116.568859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.568859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.568859 (E_RNA) where: Base-Base interactions energy: -47.060 where: short stacking energy: -41.296 Base-Backbone interact. energy: 0.265 local terms energy: -69.773424 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -223.589940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.589940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.589940 (E_RNA) where: Base-Base interactions energy: -116.688 where: short stacking energy: -115.604 Base-Backbone interact. energy: -0.008 local terms energy: -106.893567 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -23.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -226.657316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.657316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.657316 (E_RNA) where: Base-Base interactions energy: -131.912 where: short stacking energy: -106.787 Base-Backbone interact. energy: -1.368 local terms energy: -93.377262 where: bonds (distance) C4'-P energy: -12.466 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -182.602940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.602940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.602940 (E_RNA) where: Base-Base interactions energy: -91.840 where: short stacking energy: -86.537 Base-Backbone interact. energy: -0.699 local terms energy: -90.063811 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -9.808 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: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -207.333108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.333108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.333108 (E_RNA) where: Base-Base interactions energy: -108.182 where: short stacking energy: -94.661 Base-Backbone interact. energy: -0.157 local terms energy: -98.994793 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -22.047 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: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -169.166161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.166161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.166161 (E_RNA) where: Base-Base interactions energy: -85.274 where: short stacking energy: -82.357 Base-Backbone interact. energy: 1.407 local terms energy: -85.298391 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -160.621595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.621595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.621595 (E_RNA) where: Base-Base interactions energy: -80.608 where: short stacking energy: -79.968 Base-Backbone interact. energy: 0.126 local terms energy: -80.139419 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -15.847 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: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -142.657220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.657220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.657220 (E_RNA) where: Base-Base interactions energy: -63.764 where: short stacking energy: -62.292 Base-Backbone interact. energy: -0.162 local terms energy: -78.731778 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -144.420916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.420916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.420916 (E_RNA) where: Base-Base interactions energy: -68.613 where: short stacking energy: -68.565 Base-Backbone interact. energy: -0.101 local terms energy: -75.706605 where: bonds (distance) C4'-P energy: -9.968 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -9.677 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: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -142.344329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.344329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.344329 (E_RNA) where: Base-Base interactions energy: -55.896 where: short stacking energy: -53.324 Base-Backbone interact. energy: -0.137 local terms energy: -86.311580 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -12.751 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: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -117.569843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.569843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.569843 (E_RNA) where: Base-Base interactions energy: -49.338 where: short stacking energy: -47.561 Base-Backbone interact. energy: -0.477 local terms energy: -67.754073 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -3.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -226.750545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.750545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.750545 (E_RNA) where: Base-Base interactions energy: -119.769 where: short stacking energy: -105.328 Base-Backbone interact. energy: 1.587 local terms energy: -108.568542 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -23.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -197.099760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.099760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.099760 (E_RNA) where: Base-Base interactions energy: -101.646 where: short stacking energy: -101.646 Base-Backbone interact. energy: 0.061 local terms energy: -95.513851 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -226.343025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.343025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.343025 (E_RNA) where: Base-Base interactions energy: -120.659 where: short stacking energy: -102.417 Base-Backbone interact. energy: -0.085 local terms energy: -105.599099 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -23.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -182.087094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.087094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.087094 (E_RNA) where: Base-Base interactions energy: -78.690 where: short stacking energy: -76.417 Base-Backbone interact. energy: -0.406 local terms energy: -102.991068 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -161.823864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.823864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.823864 (E_RNA) where: Base-Base interactions energy: -65.999 where: short stacking energy: -64.412 Base-Backbone interact. energy: -0.076 local terms energy: -95.748739 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -181.383307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.383307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.383307 (E_RNA) where: Base-Base interactions energy: -87.780 where: short stacking energy: -86.474 Base-Backbone interact. energy: -0.116 local terms energy: -93.487373 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -13.900 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: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -150.610380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.610380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.610380 (E_RNA) where: Base-Base interactions energy: -60.907 where: short stacking energy: -59.740 Base-Backbone interact. energy: -0.186 local terms energy: -89.517210 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -9.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -138.807932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.807932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.807932 (E_RNA) where: Base-Base interactions energy: -58.147 where: short stacking energy: -56.641 Base-Backbone interact. energy: -0.209 local terms energy: -80.452135 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -121.320979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.320979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.320979 (E_RNA) where: Base-Base interactions energy: -50.855 where: short stacking energy: -50.084 Base-Backbone interact. energy: -0.202 local terms energy: -70.263915 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -0.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -108.827512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.827512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.827512 (E_RNA) where: Base-Base interactions energy: -44.143 where: short stacking energy: -44.328 Base-Backbone interact. energy: 0.311 local terms energy: -64.995936 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -9.558 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: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -220.651356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.651356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.651356 (E_RNA) where: Base-Base interactions energy: -106.764 where: short stacking energy: -97.482 Base-Backbone interact. energy: -0.110 local terms energy: -113.777497 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -29.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -217.065993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.065993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.065993 (E_RNA) where: Base-Base interactions energy: -116.160 where: short stacking energy: -96.305 Base-Backbone interact. energy: -0.794 local terms energy: -100.112158 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -190.535111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.535111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.535111 (E_RNA) where: Base-Base interactions energy: -90.816 where: short stacking energy: -88.365 Base-Backbone interact. energy: -0.649 local terms energy: -99.070198 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -12.254 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: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -177.409491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.409491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.409491 (E_RNA) where: Base-Base interactions energy: -80.316 where: short stacking energy: -80.316 Base-Backbone interact. energy: -0.032 local terms energy: -97.061730 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -15.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -166.235230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.235230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.235230 (E_RNA) where: Base-Base interactions energy: -76.409 where: short stacking energy: -76.409 Base-Backbone interact. energy: -0.074 local terms energy: -89.752264 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -11.995 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: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -155.694938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.694938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.694938 (E_RNA) where: Base-Base interactions energy: -79.477 where: short stacking energy: -73.885 Base-Backbone interact. energy: -0.023 local terms energy: -76.195007 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -10.709 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -137.395140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.395140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.395140 (E_RNA) where: Base-Base interactions energy: -56.978 where: short stacking energy: -56.623 Base-Backbone interact. energy: -0.724 local terms energy: -79.692793 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -13.921 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: 197 Temperature: 1.250000 Total energy: -145.951106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.951106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.951106 (E_RNA) where: Base-Base interactions energy: -60.153 where: short stacking energy: -59.040 Base-Backbone interact. energy: 0.301 local terms energy: -86.098854 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -12.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -138.597135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.597135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.597135 (E_RNA) where: Base-Base interactions energy: -60.067 where: short stacking energy: -58.041 Base-Backbone interact. energy: -0.177 local terms energy: -78.353219 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -10.872 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: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -112.273738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.273738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.273738 (E_RNA) where: Base-Base interactions energy: -42.397 where: short stacking energy: -40.757 Base-Backbone interact. energy: 0.163 local terms energy: -70.039670 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -1.038 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: 198 Temperature: 0.900000 Total energy: -241.813319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.813319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.813319 (E_RNA) where: Base-Base interactions energy: -130.860 where: short stacking energy: -108.221 Base-Backbone interact. energy: -1.615 local terms energy: -109.338662 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -222.075166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.075166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.075166 (E_RNA) where: Base-Base interactions energy: -114.249 where: short stacking energy: -106.516 Base-Backbone interact. energy: -0.650 local terms energy: -107.176812 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -25.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -175.536213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.536213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.536213 (E_RNA) where: Base-Base interactions energy: -82.327 where: short stacking energy: -82.327 Base-Backbone interact. energy: -0.154 local terms energy: -93.055641 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -13.462 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: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -173.344815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.344815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.344815 (E_RNA) where: Base-Base interactions energy: -80.110 where: short stacking energy: -76.201 Base-Backbone interact. energy: -0.183 local terms energy: -93.051694 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -15.417 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: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -180.934720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.934720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.934720 (E_RNA) where: Base-Base interactions energy: -87.435 where: short stacking energy: -87.435 Base-Backbone interact. energy: -0.226 local terms energy: -93.273770 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -17.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -152.046893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.046893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.046893 (E_RNA) where: Base-Base interactions energy: -73.169 where: short stacking energy: -71.011 Base-Backbone interact. energy: 0.315 local terms energy: -79.192384 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -8.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -145.320866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.320866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.320866 (E_RNA) where: Base-Base interactions energy: -60.086 where: short stacking energy: -57.976 Base-Backbone interact. energy: -0.210 local terms energy: -85.024134 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -13.754 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: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -122.292781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.292781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.292781 (E_RNA) where: Base-Base interactions energy: -56.678 where: short stacking energy: -56.678 Base-Backbone interact. energy: -0.270 local terms energy: -65.344558 where: bonds (distance) C4'-P energy: -3.811 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -7.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -128.571363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.571363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.571363 (E_RNA) where: Base-Base interactions energy: -52.568 where: short stacking energy: -52.169 Base-Backbone interact. energy: -1.376 local terms energy: -74.627786 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -8.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -115.282291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.282291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.282291 (E_RNA) where: Base-Base interactions energy: -48.862 where: short stacking energy: -46.167 Base-Backbone interact. energy: 0.383 local terms energy: -66.803581 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -9.144 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -4.735 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: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -258.152794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.152794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.152794 (E_RNA) where: Base-Base interactions energy: -140.189 where: short stacking energy: -123.525 Base-Backbone interact. energy: -0.515 local terms energy: -117.447912 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -29.216 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: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -229.954958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.954958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.954958 (E_RNA) where: Base-Base interactions energy: -117.699 where: short stacking energy: -109.121 Base-Backbone interact. energy: -0.928 local terms energy: -111.327800 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -22.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -172.431968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.431968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.431968 (E_RNA) where: Base-Base interactions energy: -70.483 where: short stacking energy: -70.483 Base-Backbone interact. energy: -0.173 local terms energy: -101.775470 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -14.599 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: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -184.235271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.235271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.235271 (E_RNA) where: Base-Base interactions energy: -84.911 where: short stacking energy: -81.301 Base-Backbone interact. energy: -1.120 local terms energy: -98.204496 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -150.306923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.306923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.306923 (E_RNA) where: Base-Base interactions energy: -67.807 where: short stacking energy: -67.807 Base-Backbone interact. energy: -0.085 local terms energy: -82.415204 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -12.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -161.443435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.443435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.443435 (E_RNA) where: Base-Base interactions energy: -84.142 where: short stacking energy: -78.452 Base-Backbone interact. energy: -0.405 local terms energy: -76.896347 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -4.226 tors. eta vs tors. theta energy: -8.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -164.467643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.467643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.467643 (E_RNA) where: Base-Base interactions energy: -72.907 where: short stacking energy: -71.845 Base-Backbone interact. energy: -0.513 local terms energy: -91.046866 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -17.891 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: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -144.079836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.079836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.079836 (E_RNA) where: Base-Base interactions energy: -69.194 where: short stacking energy: -65.935 Base-Backbone interact. energy: -1.038 local terms energy: -73.848060 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: -12.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -136.638360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.638360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.638360 (E_RNA) where: Base-Base interactions energy: -54.857 where: short stacking energy: -54.462 Base-Backbone interact. energy: -0.025 local terms energy: -81.756709 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -10.341 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: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -120.234810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.234810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.234810 (E_RNA) where: Base-Base interactions energy: -59.007 where: short stacking energy: -56.351 Base-Backbone interact. energy: -0.141 local terms energy: -61.086579 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -10.265 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -275.433460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.433460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.433460 (E_RNA) where: Base-Base interactions energy: -154.480 where: short stacking energy: -128.411 Base-Backbone interact. energy: -1.145 local terms energy: -119.808580 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -226.810660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.810660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.810660 (E_RNA) where: Base-Base interactions energy: -123.771 where: short stacking energy: -116.814 Base-Backbone interact. energy: 0.120 local terms energy: -103.160102 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -183.449099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.449099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.449099 (E_RNA) where: Base-Base interactions energy: -82.270 where: short stacking energy: -82.270 Base-Backbone interact. energy: -0.609 local terms energy: -100.570350 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -170.029920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.029920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.029920 (E_RNA) where: Base-Base interactions energy: -72.054 where: short stacking energy: -70.168 Base-Backbone interact. energy: -0.094 local terms energy: -97.881881 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -16.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -180.637319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.637319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.637319 (E_RNA) where: Base-Base interactions energy: -81.888 where: short stacking energy: -81.888 Base-Backbone interact. energy: -0.018 local terms energy: -98.730411 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -17.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -161.301287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.301287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.301287 (E_RNA) where: Base-Base interactions energy: -76.554 where: short stacking energy: -75.549 Base-Backbone interact. energy: -0.124 local terms energy: -84.623311 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -15.876 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: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -156.665625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.665625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.665625 (E_RNA) where: Base-Base interactions energy: -66.183 where: short stacking energy: -66.183 Base-Backbone interact. energy: -0.081 local terms energy: -90.401912 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -10.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -133.858652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.858652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.858652 (E_RNA) where: Base-Base interactions energy: -59.036 where: short stacking energy: -57.205 Base-Backbone interact. energy: -0.117 local terms energy: -74.704950 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -117.731772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.731772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.731772 (E_RNA) where: Base-Base interactions energy: -45.721 where: short stacking energy: -45.721 Base-Backbone interact. energy: -0.047 local terms energy: -71.964341 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -6.209 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: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -123.876050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.876050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.876050 (E_RNA) where: Base-Base interactions energy: -54.356 where: short stacking energy: -53.499 Base-Backbone interact. energy: -0.115 local terms energy: -69.405366 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -269.302746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.302746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.302746 (E_RNA) where: Base-Base interactions energy: -147.641 where: short stacking energy: -122.112 Base-Backbone interact. energy: -1.631 local terms energy: -120.030441 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -33.605 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: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -203.960493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.960493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.960493 (E_RNA) where: Base-Base interactions energy: -103.294 where: short stacking energy: -96.372 Base-Backbone interact. energy: -0.787 local terms energy: -99.880028 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -14.957 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: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -198.477860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.477860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.477860 (E_RNA) where: Base-Base interactions energy: -98.612 where: short stacking energy: -94.992 Base-Backbone interact. energy: -0.029 local terms energy: -99.836544 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -164.393291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.393291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.393291 (E_RNA) where: Base-Base interactions energy: -74.476 where: short stacking energy: -70.219 Base-Backbone interact. energy: -1.344 local terms energy: -88.573034 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -12.594 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: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -160.613874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.613874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.613874 (E_RNA) where: Base-Base interactions energy: -74.258 where: short stacking energy: -70.447 Base-Backbone interact. energy: -0.291 local terms energy: -86.065137 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -15.631 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: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -143.115822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.115822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.115822 (E_RNA) where: Base-Base interactions energy: -64.741 where: short stacking energy: -64.048 Base-Backbone interact. energy: -0.371 local terms energy: -78.003760 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -5.104 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: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -161.327559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.327559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.327559 (E_RNA) where: Base-Base interactions energy: -73.440 where: short stacking energy: -71.204 Base-Backbone interact. energy: -0.173 local terms energy: -87.714230 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -138.047568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.047568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.047568 (E_RNA) where: Base-Base interactions energy: -72.784 where: short stacking energy: -72.784 Base-Backbone interact. energy: -0.375 local terms energy: -64.888709 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -6.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -127.967458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.967458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.967458 (E_RNA) where: Base-Base interactions energy: -52.401 where: short stacking energy: -50.985 Base-Backbone interact. energy: -0.273 local terms energy: -75.293368 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -3.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -111.370836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.370836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.370836 (E_RNA) where: Base-Base interactions energy: -43.220 where: short stacking energy: -40.897 Base-Backbone interact. energy: -0.380 local terms energy: -67.770604 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: 2.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -281.417621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.417621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.417621 (E_RNA) where: Base-Base interactions energy: -164.556 where: short stacking energy: -138.515 Base-Backbone interact. energy: -2.487 local terms energy: -114.373832 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -247.584828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.584828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.584828 (E_RNA) where: Base-Base interactions energy: -141.172 where: short stacking energy: -109.762 Base-Backbone interact. energy: -1.131 local terms energy: -105.281291 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -177.265530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.265530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.265530 (E_RNA) where: Base-Base interactions energy: -83.769 where: short stacking energy: -80.187 Base-Backbone interact. energy: -0.271 local terms energy: -93.225386 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -15.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -198.578604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.578604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.578604 (E_RNA) where: Base-Base interactions energy: -97.875 where: short stacking energy: -95.871 Base-Backbone interact. energy: -0.018 local terms energy: -100.685188 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -170.679743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.679743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.679743 (E_RNA) where: Base-Base interactions energy: -81.074 where: short stacking energy: -79.283 Base-Backbone interact. energy: -0.014 local terms energy: -89.591321 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -9.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -154.892610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.892610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.892610 (E_RNA) where: Base-Base interactions energy: -74.617 where: short stacking energy: -74.404 Base-Backbone interact. energy: -0.394 local terms energy: -79.882041 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -8.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -152.339553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.339553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.339553 (E_RNA) where: Base-Base interactions energy: -62.453 where: short stacking energy: -62.075 Base-Backbone interact. energy: -0.114 local terms energy: -89.773142 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -11.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -142.521337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.521337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.521337 (E_RNA) where: Base-Base interactions energy: -63.092 where: short stacking energy: -60.261 Base-Backbone interact. energy: -0.949 local terms energy: -78.480076 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -17.888 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: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -136.896043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.896043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.896043 (E_RNA) where: Base-Base interactions energy: -63.572 where: short stacking energy: -63.572 Base-Backbone interact. energy: -0.077 local terms energy: -73.247156 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -5.496 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: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -124.500268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.500268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.500268 (E_RNA) where: Base-Base interactions energy: -44.901 where: short stacking energy: -43.477 Base-Backbone interact. energy: -0.588 local terms energy: -79.011094 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -6.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -282.585145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.585145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.585145 (E_RNA) where: Base-Base interactions energy: -172.171 where: short stacking energy: -139.734 Base-Backbone interact. energy: -2.314 local terms energy: -108.100895 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -239.879921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.879921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.879921 (E_RNA) where: Base-Base interactions energy: -129.439 where: short stacking energy: -113.774 Base-Backbone interact. energy: -0.782 local terms energy: -109.658440 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -194.340356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.340356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.340356 (E_RNA) where: Base-Base interactions energy: -90.573 where: short stacking energy: -80.869 Base-Backbone interact. energy: -1.378 local terms energy: -102.390201 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -197.163802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.163802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.163802 (E_RNA) where: Base-Base interactions energy: -98.978 where: short stacking energy: -98.978 Base-Backbone interact. energy: -1.806 local terms energy: -96.378910 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -165.812198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.812198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.812198 (E_RNA) where: Base-Base interactions energy: -71.061 where: short stacking energy: -68.646 Base-Backbone interact. energy: -0.186 local terms energy: -94.565142 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -14.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -194.687014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.687014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.687014 (E_RNA) where: Base-Base interactions energy: -97.783 where: short stacking energy: -97.194 Base-Backbone interact. energy: -0.225 local terms energy: -96.679292 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -13.427 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: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -153.581358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.581358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.581358 (E_RNA) where: Base-Base interactions energy: -73.643 where: short stacking energy: -71.178 Base-Backbone interact. energy: -0.003 local terms energy: -79.934661 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -11.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -137.868746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.868746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.868746 (E_RNA) where: Base-Base interactions energy: -54.958 where: short stacking energy: -54.958 Base-Backbone interact. energy: -0.065 local terms energy: -82.845696 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -9.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -142.284661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.284661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.284661 (E_RNA) where: Base-Base interactions energy: -68.188 where: short stacking energy: -68.188 Base-Backbone interact. energy: -0.234 local terms energy: -73.861925 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -2.952 tors. eta vs tors. theta energy: -9.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -123.293133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.293133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.293133 (E_RNA) where: Base-Base interactions energy: -62.451 where: short stacking energy: -59.852 Base-Backbone interact. energy: 0.800 local terms energy: -61.641815 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -11.009 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -2.549 tors. eta vs tors. theta energy: -5.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -282.688255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.688255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.688255 (E_RNA) where: Base-Base interactions energy: -161.830 where: short stacking energy: -133.747 Base-Backbone interact. energy: -1.354 local terms energy: -119.504335 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -241.338079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.338079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.338079 (E_RNA) where: Base-Base interactions energy: -129.337 where: short stacking energy: -109.573 Base-Backbone interact. energy: -0.519 local terms energy: -111.482003 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -198.564799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.564799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.564799 (E_RNA) where: Base-Base interactions energy: -93.088 where: short stacking energy: -90.622 Base-Backbone interact. energy: -0.001 local terms energy: -105.475948 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -192.566965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.566965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.566965 (E_RNA) where: Base-Base interactions energy: -95.978 where: short stacking energy: -93.377 Base-Backbone interact. energy: 0.899 local terms energy: -97.488423 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -22.235 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: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -183.821109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.821109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.821109 (E_RNA) where: Base-Base interactions energy: -87.163 where: short stacking energy: -87.163 Base-Backbone interact. energy: -0.187 local terms energy: -96.470885 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -15.482 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: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -155.506793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.506793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.506793 (E_RNA) where: Base-Base interactions energy: -58.341 where: short stacking energy: -58.341 Base-Backbone interact. energy: -0.093 local terms energy: -97.072514 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -15.871 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: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -156.262017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.262017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.262017 (E_RNA) where: Base-Base interactions energy: -73.330 where: short stacking energy: -71.735 Base-Backbone interact. energy: -1.119 local terms energy: -81.813252 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -10.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -138.908140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.908140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.908140 (E_RNA) where: Base-Base interactions energy: -58.054 where: short stacking energy: -55.545 Base-Backbone interact. energy: -0.062 local terms energy: -80.791856 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -120.327217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.327217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.327217 (E_RNA) where: Base-Base interactions energy: -53.128 where: short stacking energy: -50.360 Base-Backbone interact. energy: -0.274 local terms energy: -66.925877 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -112.315856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.315856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.315856 (E_RNA) where: Base-Base interactions energy: -53.404 where: short stacking energy: -50.143 Base-Backbone interact. energy: -0.144 local terms energy: -58.767133 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -1.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -259.825100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.825100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.825100 (E_RNA) where: Base-Base interactions energy: -149.515 where: short stacking energy: -124.938 Base-Backbone interact. energy: 2.371 local terms energy: -112.681362 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -244.665766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.665766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.665766 (E_RNA) where: Base-Base interactions energy: -129.311 where: short stacking energy: -102.456 Base-Backbone interact. energy: 1.609 local terms energy: -116.963658 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -25.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -200.446177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.446177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.446177 (E_RNA) where: Base-Base interactions energy: -96.021 where: short stacking energy: -92.873 Base-Backbone interact. energy: -0.115 local terms energy: -104.310132 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -20.139 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: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -192.353616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.353616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.353616 (E_RNA) where: Base-Base interactions energy: -91.372 where: short stacking energy: -88.684 Base-Backbone interact. energy: -0.110 local terms energy: -100.872271 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -22.938 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: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -164.999734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.999734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.999734 (E_RNA) where: Base-Base interactions energy: -75.171 where: short stacking energy: -73.448 Base-Backbone interact. energy: -0.191 local terms energy: -89.637904 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -10.483 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: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -177.475823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.475823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.475823 (E_RNA) where: Base-Base interactions energy: -84.358 where: short stacking energy: -82.706 Base-Backbone interact. energy: -0.050 local terms energy: -93.067570 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -140.843193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.843193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.843193 (E_RNA) where: Base-Base interactions energy: -65.553 where: short stacking energy: -64.816 Base-Backbone interact. energy: -0.019 local terms energy: -75.271193 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -10.516 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: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -136.896026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.896026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.896026 (E_RNA) where: Base-Base interactions energy: -59.042 where: short stacking energy: -57.325 Base-Backbone interact. energy: -0.308 local terms energy: -77.545538 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -13.274 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: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -124.132032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.132032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.132032 (E_RNA) where: Base-Base interactions energy: -57.103 where: short stacking energy: -54.825 Base-Backbone interact. energy: -0.062 local terms energy: -66.966934 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -3.523 tors. eta vs tors. theta energy: -6.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -117.127187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.127187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.127187 (E_RNA) where: Base-Base interactions energy: -47.171 where: short stacking energy: -44.525 Base-Backbone interact. energy: -0.163 local terms energy: -69.793324 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -259.869608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.869608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.869608 (E_RNA) where: Base-Base interactions energy: -151.150 where: short stacking energy: -117.360 Base-Backbone interact. energy: -1.702 local terms energy: -107.017941 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -259.252402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.252402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.252402 (E_RNA) where: Base-Base interactions energy: -145.072 where: short stacking energy: -116.051 Base-Backbone interact. energy: -1.841 local terms energy: -112.339417 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -212.549610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.549610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.549610 (E_RNA) where: Base-Base interactions energy: -112.020 where: short stacking energy: -104.618 Base-Backbone interact. energy: -0.022 local terms energy: -100.507347 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -207.115136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.115136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.115136 (E_RNA) where: Base-Base interactions energy: -102.486 where: short stacking energy: -100.811 Base-Backbone interact. energy: -0.016 local terms energy: -104.613109 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -174.722754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.722754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.722754 (E_RNA) where: Base-Base interactions energy: -88.209 where: short stacking energy: -83.267 Base-Backbone interact. energy: -0.538 local terms energy: -85.975811 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -15.313 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: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -139.678816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.678816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.678816 (E_RNA) where: Base-Base interactions energy: -72.454 where: short stacking energy: -66.680 Base-Backbone interact. energy: -0.442 local terms energy: -66.782440 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -2.301 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -148.092147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.092147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.092147 (E_RNA) where: Base-Base interactions energy: -71.636 where: short stacking energy: -68.185 Base-Backbone interact. energy: -0.385 local terms energy: -76.071023 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -8.008 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -7.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -148.114841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.114841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.114841 (E_RNA) where: Base-Base interactions energy: -69.248 where: short stacking energy: -69.248 Base-Backbone interact. energy: -0.054 local terms energy: -78.812320 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -13.434 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -123.192315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.192315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.192315 (E_RNA) where: Base-Base interactions energy: -54.421 where: short stacking energy: -51.628 Base-Backbone interact. energy: -0.535 local terms energy: -68.236495 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -5.312 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: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -152.372764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.372764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.372764 (E_RNA) where: Base-Base interactions energy: -66.928 where: short stacking energy: -62.066 Base-Backbone interact. energy: -0.226 local terms energy: -85.219201 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -12.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -240.342931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.342931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.342931 (E_RNA) where: Base-Base interactions energy: -135.637 where: short stacking energy: -105.714 Base-Backbone interact. energy: 0.405 local terms energy: -105.111562 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -254.674603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.674603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.674603 (E_RNA) where: Base-Base interactions energy: -142.766 where: short stacking energy: -120.303 Base-Backbone interact. energy: -1.956 local terms energy: -109.952868 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -32.913 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: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -230.802552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.802552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.802552 (E_RNA) where: Base-Base interactions energy: -119.368 where: short stacking energy: -107.143 Base-Backbone interact. energy: -0.401 local terms energy: -111.033927 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -28.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -187.781577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.781577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.781577 (E_RNA) where: Base-Base interactions energy: -87.347 where: short stacking energy: -81.874 Base-Backbone interact. energy: -0.427 local terms energy: -100.007880 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -21.132 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: 207 Temperature: 1.100000 Total energy: -203.663868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.663868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.663868 (E_RNA) where: Base-Base interactions energy: -101.207 where: short stacking energy: -100.868 Base-Backbone interact. energy: -0.096 local terms energy: -102.361646 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -28.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -164.803146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.803146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.803146 (E_RNA) where: Base-Base interactions energy: -78.271 where: short stacking energy: -77.175 Base-Backbone interact. energy: -0.064 local terms energy: -86.468192 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -12.382 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -17.871 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: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -154.196586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.196586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.196586 (E_RNA) where: Base-Base interactions energy: -62.363 where: short stacking energy: -60.770 Base-Backbone interact. energy: -0.428 local terms energy: -91.405370 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -11.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -139.638619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.638619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.638619 (E_RNA) where: Base-Base interactions energy: -57.234 where: short stacking energy: -56.686 Base-Backbone interact. energy: -0.195 local terms energy: -82.209431 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -11.862 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: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -137.698209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.698209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.698209 (E_RNA) where: Base-Base interactions energy: -70.801 where: short stacking energy: -63.162 Base-Backbone interact. energy: 2.104 local terms energy: -69.001599 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -8.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -120.064054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.064054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.064054 (E_RNA) where: Base-Base interactions energy: -44.733 where: short stacking energy: -40.959 Base-Backbone interact. energy: -0.805 local terms energy: -74.526016 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -222.169228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.169228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.169228 (E_RNA) where: Base-Base interactions energy: -115.966 where: short stacking energy: -107.431 Base-Backbone interact. energy: -0.071 local terms energy: -106.131892 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -249.985823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.985823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.985823 (E_RNA) where: Base-Base interactions energy: -137.871 where: short stacking energy: -123.881 Base-Backbone interact. energy: 0.215 local terms energy: -112.329764 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -188.865191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.865191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.865191 (E_RNA) where: Base-Base interactions energy: -95.087 where: short stacking energy: -95.087 Base-Backbone interact. energy: -0.053 local terms energy: -93.725921 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -188.002156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.002156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.002156 (E_RNA) where: Base-Base interactions energy: -86.908 where: short stacking energy: -86.344 Base-Backbone interact. energy: -0.142 local terms energy: -100.951211 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -169.728374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.728374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.728374 (E_RNA) where: Base-Base interactions energy: -81.871 where: short stacking energy: -80.875 Base-Backbone interact. energy: -0.106 local terms energy: -87.751077 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -9.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -144.259709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.259709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.259709 (E_RNA) where: Base-Base interactions energy: -69.630 where: short stacking energy: -69.239 Base-Backbone interact. energy: -2.397 local terms energy: -72.233481 where: bonds (distance) C4'-P energy: -9.530 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -14.733 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: 208 Temperature: 1.200000 Total energy: -132.808899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.808899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.808899 (E_RNA) where: Base-Base interactions energy: -56.534 where: short stacking energy: -55.100 Base-Backbone interact. energy: -1.078 local terms energy: -75.197108 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -1.163 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: 208 Temperature: 1.250000 Total energy: -136.108475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.108475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.108475 (E_RNA) where: Base-Base interactions energy: -70.223 where: short stacking energy: -70.223 Base-Backbone interact. energy: -0.143 local terms energy: -65.741924 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -7.497 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: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -140.489968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.489968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.489968 (E_RNA) where: Base-Base interactions energy: -60.948 where: short stacking energy: -56.924 Base-Backbone interact. energy: -1.137 local terms energy: -78.405302 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -10.339 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: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -111.309392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.309392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.309392 (E_RNA) where: Base-Base interactions energy: -38.984 where: short stacking energy: -38.984 Base-Backbone interact. energy: -0.641 local terms energy: -71.685244 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -12.261 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -225.299260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.299260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.299260 (E_RNA) where: Base-Base interactions energy: -126.454 where: short stacking energy: -116.722 Base-Backbone interact. energy: 0.468 local terms energy: -99.312836 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -235.384872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.384872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.384872 (E_RNA) where: Base-Base interactions energy: -132.418 where: short stacking energy: -113.765 Base-Backbone interact. energy: -1.781 local terms energy: -101.185600 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -177.294930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.294930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.294930 (E_RNA) where: Base-Base interactions energy: -86.379 where: short stacking energy: -83.403 Base-Backbone interact. energy: -0.383 local terms energy: -90.532163 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -10.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -189.403368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.403368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.403368 (E_RNA) where: Base-Base interactions energy: -92.033 where: short stacking energy: -88.843 Base-Backbone interact. energy: -0.076 local terms energy: -97.294138 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -12.971 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: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -170.780305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.780305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.780305 (E_RNA) where: Base-Base interactions energy: -86.414 where: short stacking energy: -82.772 Base-Backbone interact. energy: -0.703 local terms energy: -83.662661 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -4.378 tors. eta vs tors. theta energy: -14.552 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: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -163.282600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.282600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.282600 (E_RNA) where: Base-Base interactions energy: -78.713 where: short stacking energy: -77.684 Base-Backbone interact. energy: -0.509 local terms energy: -84.060182 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -134.970605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.970605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.970605 (E_RNA) where: Base-Base interactions energy: -61.519 where: short stacking energy: -50.031 Base-Backbone interact. energy: -0.502 local terms energy: -72.949377 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -4.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -148.176765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.176765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.176765 (E_RNA) where: Base-Base interactions energy: -69.596 where: short stacking energy: -66.233 Base-Backbone interact. energy: -0.242 local terms energy: -78.339053 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -8.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -140.461476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.461476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.461476 (E_RNA) where: Base-Base interactions energy: -62.938 where: short stacking energy: -62.187 Base-Backbone interact. energy: -0.431 local terms energy: -77.092534 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -136.305048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.305048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.305048 (E_RNA) where: Base-Base interactions energy: -67.135 where: short stacking energy: -62.736 Base-Backbone interact. energy: 0.335 local terms energy: -69.504156 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -237.406543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.406543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.406543 (E_RNA) where: Base-Base interactions energy: -123.689 where: short stacking energy: -112.776 Base-Backbone interact. energy: -0.289 local terms energy: -113.427975 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -27.162 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: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -244.133637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.133637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.133637 (E_RNA) where: Base-Base interactions energy: -132.040 where: short stacking energy: -123.966 Base-Backbone interact. energy: -0.019 local terms energy: -112.074516 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -28.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -186.254638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.254638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.254638 (E_RNA) where: Base-Base interactions energy: -94.037 where: short stacking energy: -91.506 Base-Backbone interact. energy: -0.037 local terms energy: -92.180042 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -16.433 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: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -180.380098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.380098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.380098 (E_RNA) where: Base-Base interactions energy: -85.227 where: short stacking energy: -81.801 Base-Backbone interact. energy: -0.103 local terms energy: -95.050251 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -178.234282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.234282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.234282 (E_RNA) where: Base-Base interactions energy: -83.903 where: short stacking energy: -82.468 Base-Backbone interact. energy: -0.017 local terms energy: -94.313547 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -18.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -163.989360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.989360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.989360 (E_RNA) where: Base-Base interactions energy: -73.162 where: short stacking energy: -70.296 Base-Backbone interact. energy: -0.765 local terms energy: -90.062460 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -151.829597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.829597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.829597 (E_RNA) where: Base-Base interactions energy: -73.858 where: short stacking energy: -73.779 Base-Backbone interact. energy: -0.056 local terms energy: -77.916386 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -14.090 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: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -125.447303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.447303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.447303 (E_RNA) where: Base-Base interactions energy: -49.438 where: short stacking energy: -43.912 Base-Backbone interact. energy: 0.952 local terms energy: -76.961567 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -4.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -130.286875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.286875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.286875 (E_RNA) where: Base-Base interactions energy: -61.139 where: short stacking energy: -58.364 Base-Backbone interact. energy: -0.637 local terms energy: -68.511556 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -115.320064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.320064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.320064 (E_RNA) where: Base-Base interactions energy: -48.535 where: short stacking energy: -43.657 Base-Backbone interact. energy: -0.494 local terms energy: -66.291090 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: 3.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -233.889880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.889880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.889880 (E_RNA) where: Base-Base interactions energy: -119.153 where: short stacking energy: -93.020 Base-Backbone interact. energy: -0.637 local terms energy: -114.100687 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -22.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -206.117369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.117369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.117369 (E_RNA) where: Base-Base interactions energy: -97.743 where: short stacking energy: -95.323 Base-Backbone interact. energy: -0.005 local terms energy: -108.370207 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -16.843 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: 211 Temperature: 1.000000 Total energy: -199.567107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.567107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.567107 (E_RNA) where: Base-Base interactions energy: -99.329 where: short stacking energy: -93.477 Base-Backbone interact. energy: 0.828 local terms energy: -101.066411 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -22.500 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: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -184.384778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.384778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.384778 (E_RNA) where: Base-Base interactions energy: -90.855 where: short stacking energy: -90.855 Base-Backbone interact. energy: -0.113 local terms energy: -93.416417 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -14.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -184.459887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.459887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.459887 (E_RNA) where: Base-Base interactions energy: -87.727 where: short stacking energy: -86.908 Base-Backbone interact. energy: -0.110 local terms energy: -96.623167 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -19.586 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: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -158.767599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.767599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.767599 (E_RNA) where: Base-Base interactions energy: -65.764 where: short stacking energy: -65.515 Base-Backbone interact. energy: 1.333 local terms energy: -94.336161 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -11.912 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: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -142.711746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.711746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.711746 (E_RNA) where: Base-Base interactions energy: -68.236 where: short stacking energy: -65.388 Base-Backbone interact. energy: -1.383 local terms energy: -73.093146 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -11.942 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -9.605 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: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -135.397159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.397159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.397159 (E_RNA) where: Base-Base interactions energy: -59.184 where: short stacking energy: -55.277 Base-Backbone interact. energy: -0.644 local terms energy: -75.568451 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -6.620 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: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -117.482571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.482571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.482571 (E_RNA) where: Base-Base interactions energy: -45.746 where: short stacking energy: -45.746 Base-Backbone interact. energy: 0.170 local terms energy: -71.907119 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -11.872 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -3.273 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: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -123.111662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.111662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.111662 (E_RNA) where: Base-Base interactions energy: -48.740 where: short stacking energy: -48.740 Base-Backbone interact. energy: -0.084 local terms energy: -74.288046 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -5.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -234.359158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.359158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.359158 (E_RNA) where: Base-Base interactions energy: -124.389 where: short stacking energy: -106.441 Base-Backbone interact. energy: -0.730 local terms energy: -109.240001 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -201.375872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.375872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.375872 (E_RNA) where: Base-Base interactions energy: -100.188 where: short stacking energy: -100.188 Base-Backbone interact. energy: -0.109 local terms energy: -101.079564 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -200.973522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.973522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.973522 (E_RNA) where: Base-Base interactions energy: -105.910 where: short stacking energy: -101.436 Base-Backbone interact. energy: 0.477 local terms energy: -95.540677 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -16.663 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: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -196.279958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.279958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.279958 (E_RNA) where: Base-Base interactions energy: -95.765 where: short stacking energy: -94.781 Base-Backbone interact. energy: -0.016 local terms energy: -100.499482 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -11.293 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: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -176.142293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.142293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.142293 (E_RNA) where: Base-Base interactions energy: -80.122 where: short stacking energy: -69.617 Base-Backbone interact. energy: -0.388 local terms energy: -95.631859 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -11.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -161.444019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.444019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.444019 (E_RNA) where: Base-Base interactions energy: -76.958 where: short stacking energy: -72.646 Base-Backbone interact. energy: 0.196 local terms energy: -84.682177 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -147.080441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.080441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.080441 (E_RNA) where: Base-Base interactions energy: -75.306 where: short stacking energy: -67.479 Base-Backbone interact. energy: -0.339 local terms energy: -71.435367 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -1.918 tors. eta vs tors. theta energy: -6.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -137.639716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.639716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.639716 (E_RNA) where: Base-Base interactions energy: -58.381 where: short stacking energy: -54.157 Base-Backbone interact. energy: -0.440 local terms energy: -78.818267 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -12.167 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: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -136.600361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.600361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.600361 (E_RNA) where: Base-Base interactions energy: -71.292 where: short stacking energy: -71.292 Base-Backbone interact. energy: 0.253 local terms energy: -65.561048 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -1.391 tors. eta vs tors. theta energy: -10.546 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: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -109.895615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.895615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.895615 (E_RNA) where: Base-Base interactions energy: -37.981 where: short stacking energy: -37.981 Base-Backbone interact. energy: -0.472 local terms energy: -71.442577 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: 1.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -250.016697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.016697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.016697 (E_RNA) where: Base-Base interactions energy: -139.389 where: short stacking energy: -114.636 Base-Backbone interact. energy: -0.069 local terms energy: -110.558338 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -221.030273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.030273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.030273 (E_RNA) where: Base-Base interactions energy: -109.279 where: short stacking energy: -106.239 Base-Backbone interact. energy: -0.126 local terms energy: -111.624913 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -196.576436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.576436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.576436 (E_RNA) where: Base-Base interactions energy: -94.374 where: short stacking energy: -94.374 Base-Backbone interact. energy: -0.107 local terms energy: -102.095130 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -18.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -178.147169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.147169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.147169 (E_RNA) where: Base-Base interactions energy: -82.401 where: short stacking energy: -82.401 Base-Backbone interact. energy: 0.175 local terms energy: -95.920621 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -169.409291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.409291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.409291 (E_RNA) where: Base-Base interactions energy: -95.026 where: short stacking energy: -87.827 Base-Backbone interact. energy: -0.898 local terms energy: -73.485710 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: -16.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -155.466631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.466631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.466631 (E_RNA) where: Base-Base interactions energy: -76.042 where: short stacking energy: -65.683 Base-Backbone interact. energy: 0.239 local terms energy: -79.663263 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -7.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -155.109256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.109256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.109256 (E_RNA) where: Base-Base interactions energy: -76.598 where: short stacking energy: -74.920 Base-Backbone interact. energy: 0.356 local terms energy: -78.867736 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -13.070 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: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -150.768540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.768540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.768540 (E_RNA) where: Base-Base interactions energy: -64.866 where: short stacking energy: -62.860 Base-Backbone interact. energy: -0.043 local terms energy: -85.860126 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -15.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -128.662877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.662877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.662877 (E_RNA) where: Base-Base interactions energy: -48.728 where: short stacking energy: -47.459 Base-Backbone interact. energy: -1.336 local terms energy: -78.598801 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -125.808653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.808653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.808653 (E_RNA) where: Base-Base interactions energy: -57.797 where: short stacking energy: -54.852 Base-Backbone interact. energy: -0.651 local terms energy: -67.360962 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -7.444 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: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -239.036226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.036226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.036226 (E_RNA) where: Base-Base interactions energy: -131.709 where: short stacking energy: -112.894 Base-Backbone interact. energy: -0.618 local terms energy: -106.709854 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -221.826852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.826852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.826852 (E_RNA) where: Base-Base interactions energy: -103.762 where: short stacking energy: -102.554 Base-Backbone interact. energy: -0.269 local terms energy: -117.795278 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -189.946183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.946183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.946183 (E_RNA) where: Base-Base interactions energy: -99.851 where: short stacking energy: -90.350 Base-Backbone interact. energy: -0.285 local terms energy: -89.810505 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -15.619 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: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -179.638686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.638686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.638686 (E_RNA) where: Base-Base interactions energy: -83.589 where: short stacking energy: -76.992 Base-Backbone interact. energy: -0.198 local terms energy: -95.851097 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -15.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -166.803055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.803055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.803055 (E_RNA) where: Base-Base interactions energy: -79.843 where: short stacking energy: -77.423 Base-Backbone interact. energy: -0.155 local terms energy: -86.805435 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -12.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -161.939632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.939632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.939632 (E_RNA) where: Base-Base interactions energy: -74.858 where: short stacking energy: -74.858 Base-Backbone interact. energy: -0.460 local terms energy: -86.621697 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -17.138 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: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -161.592566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.592566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.592566 (E_RNA) where: Base-Base interactions energy: -77.157 where: short stacking energy: -76.259 Base-Backbone interact. energy: 0.972 local terms energy: -85.407420 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -11.516 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: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -142.398206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.398206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.398206 (E_RNA) where: Base-Base interactions energy: -56.258 where: short stacking energy: -54.883 Base-Backbone interact. energy: -0.201 local terms energy: -85.939290 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -8.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -132.926683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.926683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.926683 (E_RNA) where: Base-Base interactions energy: -59.206 where: short stacking energy: -61.224 Base-Backbone interact. energy: 2.160 local terms energy: -75.880683 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -9.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -117.771965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.771965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.771965 (E_RNA) where: Base-Base interactions energy: -43.533 where: short stacking energy: -42.427 Base-Backbone interact. energy: -1.143 local terms energy: -73.095906 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -2.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -238.634748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.634748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.634748 (E_RNA) where: Base-Base interactions energy: -130.942 where: short stacking energy: -116.555 Base-Backbone interact. energy: -0.646 local terms energy: -107.046744 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -28.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -208.486382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.486382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.486382 (E_RNA) where: Base-Base interactions energy: -108.024 where: short stacking energy: -107.336 Base-Backbone interact. energy: -0.087 local terms energy: -100.375418 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -229.904354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.904354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.904354 (E_RNA) where: Base-Base interactions energy: -131.505 where: short stacking energy: -116.699 Base-Backbone interact. energy: -0.157 local terms energy: -98.242458 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -179.678173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.678173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.678173 (E_RNA) where: Base-Base interactions energy: -84.667 where: short stacking energy: -84.667 Base-Backbone interact. energy: -0.116 local terms energy: -94.895500 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -14.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -176.496017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.496017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.496017 (E_RNA) where: Base-Base interactions energy: -84.207 where: short stacking energy: -79.111 Base-Backbone interact. energy: -0.186 local terms energy: -92.102948 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -16.419 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: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -149.978826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.978826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.978826 (E_RNA) where: Base-Base interactions energy: -67.247 where: short stacking energy: -62.731 Base-Backbone interact. energy: -0.267 local terms energy: -82.464658 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -12.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -147.121574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.121574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.121574 (E_RNA) where: Base-Base interactions energy: -63.938 where: short stacking energy: -61.312 Base-Backbone interact. energy: 0.291 local terms energy: -83.473863 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -18.712 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: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -136.980095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.980095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.980095 (E_RNA) where: Base-Base interactions energy: -52.906 where: short stacking energy: -52.906 Base-Backbone interact. energy: -0.167 local terms energy: -83.907481 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -8.689 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: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -131.498959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.498959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.498959 (E_RNA) where: Base-Base interactions energy: -54.911 where: short stacking energy: -54.911 Base-Backbone interact. energy: -0.042 local terms energy: -76.546102 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -9.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -129.504732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.504732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.504732 (E_RNA) where: Base-Base interactions energy: -57.053 where: short stacking energy: -57.053 Base-Backbone interact. energy: 1.285 local terms energy: -73.736642 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -10.391 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: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -220.913425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.913425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.913425 (E_RNA) where: Base-Base interactions energy: -110.058 where: short stacking energy: -107.364 Base-Backbone interact. energy: -0.137 local terms energy: -110.718822 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -207.215776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.215776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.215776 (E_RNA) where: Base-Base interactions energy: -104.050 where: short stacking energy: -104.050 Base-Backbone interact. energy: -0.038 local terms energy: -103.128146 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -226.130579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.130579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.130579 (E_RNA) where: Base-Base interactions energy: -115.020 where: short stacking energy: -108.701 Base-Backbone interact. energy: 0.332 local terms energy: -111.443028 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -175.986487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.986487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.986487 (E_RNA) where: Base-Base interactions energy: -84.100 where: short stacking energy: -83.411 Base-Backbone interact. energy: -0.328 local terms energy: -91.558943 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -9.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -177.643253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.643253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.643253 (E_RNA) where: Base-Base interactions energy: -78.802 where: short stacking energy: -78.902 Base-Backbone interact. energy: -0.714 local terms energy: -98.127201 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -156.707808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.707808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.707808 (E_RNA) where: Base-Base interactions energy: -73.655 where: short stacking energy: -70.869 Base-Backbone interact. energy: -0.842 local terms energy: -82.210907 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -17.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -141.011938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.011938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.011938 (E_RNA) where: Base-Base interactions energy: -65.914 where: short stacking energy: -65.914 Base-Backbone interact. energy: -0.182 local terms energy: -74.915724 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -9.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -154.580860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.580860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.580860 (E_RNA) where: Base-Base interactions energy: -60.955 where: short stacking energy: -59.887 Base-Backbone interact. energy: -0.128 local terms energy: -93.498717 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -14.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -119.187531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.187531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.187531 (E_RNA) where: Base-Base interactions energy: -53.616 where: short stacking energy: -44.400 Base-Backbone interact. energy: -1.960 local terms energy: -63.610761 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -5.897 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: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -124.811684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.811684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.811684 (E_RNA) where: Base-Base interactions energy: -53.245 where: short stacking energy: -52.154 Base-Backbone interact. energy: -0.091 local terms energy: -71.476024 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -10.332 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: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -222.120923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.120923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.120923 (E_RNA) where: Base-Base interactions energy: -117.562 where: short stacking energy: -109.481 Base-Backbone interact. energy: -0.947 local terms energy: -103.612425 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -18.968 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: 217 Temperature: 0.950000 Total energy: -212.647338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.647338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.647338 (E_RNA) where: Base-Base interactions energy: -107.942 where: short stacking energy: -104.290 Base-Backbone interact. energy: -0.227 local terms energy: -104.478813 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -22.456 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: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -185.325528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.325528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.325528 (E_RNA) where: Base-Base interactions energy: -94.042 where: short stacking energy: -91.529 Base-Backbone interact. energy: -0.193 local terms energy: -91.090891 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -13.415 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: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -176.618524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.618524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.618524 (E_RNA) where: Base-Base interactions energy: -77.573 where: short stacking energy: -77.573 Base-Backbone interact. energy: -0.492 local terms energy: -98.553676 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -16.513 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: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -166.295854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.295854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.295854 (E_RNA) where: Base-Base interactions energy: -80.372 where: short stacking energy: -74.892 Base-Backbone interact. energy: -1.164 local terms energy: -84.759637 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -12.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -162.584877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.584877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.584877 (E_RNA) where: Base-Base interactions energy: -80.365 where: short stacking energy: -78.424 Base-Backbone interact. energy: -0.166 local terms energy: -82.053673 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -14.271 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: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -138.610426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.610426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.610426 (E_RNA) where: Base-Base interactions energy: -51.597 where: short stacking energy: -50.084 Base-Backbone interact. energy: -1.029 local terms energy: -85.984561 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -6.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -149.868315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.868315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.868315 (E_RNA) where: Base-Base interactions energy: -58.087 where: short stacking energy: -57.615 Base-Backbone interact. energy: 1.882 local terms energy: -93.663555 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -7.724 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: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -129.055021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.055021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.055021 (E_RNA) where: Base-Base interactions energy: -49.601 where: short stacking energy: -49.601 Base-Backbone interact. energy: -0.652 local terms energy: -78.802201 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -128.795083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.795083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.795083 (E_RNA) where: Base-Base interactions energy: -61.638 where: short stacking energy: -60.603 Base-Backbone interact. energy: -0.175 local terms energy: -66.982815 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -235.153738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.153738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.153738 (E_RNA) where: Base-Base interactions energy: -124.827 where: short stacking energy: -123.144 Base-Backbone interact. energy: -0.006 local terms energy: -110.320218 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -198.867152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.867152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.867152 (E_RNA) where: Base-Base interactions energy: -98.269 where: short stacking energy: -97.333 Base-Backbone interact. energy: -0.373 local terms energy: -100.224264 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -202.381443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.381443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.381443 (E_RNA) where: Base-Base interactions energy: -104.968 where: short stacking energy: -98.101 Base-Backbone interact. energy: -0.273 local terms energy: -97.139636 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -190.969597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.969597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.969597 (E_RNA) where: Base-Base interactions energy: -90.900 where: short stacking energy: -86.290 Base-Backbone interact. energy: -1.690 local terms energy: -98.380169 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -18.039 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: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -176.313542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.313542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.313542 (E_RNA) where: Base-Base interactions energy: -79.674 where: short stacking energy: -79.441 Base-Backbone interact. energy: -0.391 local terms energy: -96.248749 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -18.170 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: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -182.092695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.092695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.092695 (E_RNA) where: Base-Base interactions energy: -96.732 where: short stacking energy: -82.163 Base-Backbone interact. energy: -0.139 local terms energy: -85.221410 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -12.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -148.502209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.502209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.502209 (E_RNA) where: Base-Base interactions energy: -74.372 where: short stacking energy: -71.181 Base-Backbone interact. energy: -0.497 local terms energy: -73.632913 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -9.169 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: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -131.887584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.887584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.887584 (E_RNA) where: Base-Base interactions energy: -61.626 where: short stacking energy: -54.255 Base-Backbone interact. energy: -1.484 local terms energy: -68.777180 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -7.169 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: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -139.132959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.132959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.132959 (E_RNA) where: Base-Base interactions energy: -54.863 where: short stacking energy: -54.835 Base-Backbone interact. energy: -0.271 local terms energy: -83.999279 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -7.341 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: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -136.648549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.648549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.648549 (E_RNA) where: Base-Base interactions energy: -54.808 where: short stacking energy: -53.704 Base-Backbone interact. energy: 3.121 local terms energy: -84.962068 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -256.790575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.790575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.790575 (E_RNA) where: Base-Base interactions energy: -133.390 where: short stacking energy: -126.828 Base-Backbone interact. energy: -0.749 local terms energy: -122.651079 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -34.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -225.993053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.993053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.993053 (E_RNA) where: Base-Base interactions energy: -115.312 where: short stacking energy: -115.312 Base-Backbone interact. energy: -0.093 local terms energy: -110.587687 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -208.591171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.591171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.591171 (E_RNA) where: Base-Base interactions energy: -104.662 where: short stacking energy: -98.155 Base-Backbone interact. energy: -0.345 local terms energy: -103.584302 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -186.476008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.476008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.476008 (E_RNA) where: Base-Base interactions energy: -95.627 where: short stacking energy: -91.759 Base-Backbone interact. energy: -0.196 local terms energy: -90.653532 where: bonds (distance) C4'-P energy: -11.704 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -179.389715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.389715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.389715 (E_RNA) where: Base-Base interactions energy: -83.536 where: short stacking energy: -83.536 Base-Backbone interact. energy: -0.851 local terms energy: -95.001978 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -19.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -165.475401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.475401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.475401 (E_RNA) where: Base-Base interactions energy: -76.777 where: short stacking energy: -73.756 Base-Backbone interact. energy: -0.016 local terms energy: -88.682456 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -13.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -139.171873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.171873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.171873 (E_RNA) where: Base-Base interactions energy: -58.441 where: short stacking energy: -59.295 Base-Backbone interact. energy: -0.563 local terms energy: -80.168108 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -146.468680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.468680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.468680 (E_RNA) where: Base-Base interactions energy: -63.776 where: short stacking energy: -63.058 Base-Backbone interact. energy: -0.099 local terms energy: -82.594275 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -9.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -132.476766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.476766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.476766 (E_RNA) where: Base-Base interactions energy: -68.161 where: short stacking energy: -59.148 Base-Backbone interact. energy: -0.655 local terms energy: -63.661336 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -4.131 tors. eta vs tors. theta energy: -6.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -109.628559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.628559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.628559 (E_RNA) where: Base-Base interactions energy: -45.558 where: short stacking energy: -44.798 Base-Backbone interact. energy: -0.319 local terms energy: -63.751814 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -215.797584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.797584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.797584 (E_RNA) where: Base-Base interactions energy: -109.987 where: short stacking energy: -107.893 Base-Backbone interact. energy: -0.024 local terms energy: -105.786943 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -233.943801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.943801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.943801 (E_RNA) where: Base-Base interactions energy: -114.821 where: short stacking energy: -113.558 Base-Backbone interact. energy: -0.448 local terms energy: -118.674673 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -172.852779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.852779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.852779 (E_RNA) where: Base-Base interactions energy: -78.064 where: short stacking energy: -78.064 Base-Backbone interact. energy: -0.053 local terms energy: -94.735684 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -13.805 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: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -190.459813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.459813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.459813 (E_RNA) where: Base-Base interactions energy: -89.516 where: short stacking energy: -86.406 Base-Backbone interact. energy: -0.108 local terms energy: -100.836208 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -157.215241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.215241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.215241 (E_RNA) where: Base-Base interactions energy: -68.597 where: short stacking energy: -68.597 Base-Backbone interact. energy: -0.963 local terms energy: -87.655240 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -14.969 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: 220 Temperature: 1.150000 Total energy: -147.388619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.388619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.388619 (E_RNA) where: Base-Base interactions energy: -67.670 where: short stacking energy: -62.654 Base-Backbone interact. energy: -0.237 local terms energy: -79.481737 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -8.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -141.294699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.294699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.294699 (E_RNA) where: Base-Base interactions energy: -58.050 where: short stacking energy: -57.962 Base-Backbone interact. energy: -0.123 local terms energy: -83.121791 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -151.631231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.631231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.631231 (E_RNA) where: Base-Base interactions energy: -70.116 where: short stacking energy: -61.628 Base-Backbone interact. energy: -0.217 local terms energy: -81.298740 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -136.455064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.455064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.455064 (E_RNA) where: Base-Base interactions energy: -65.944 where: short stacking energy: -65.062 Base-Backbone interact. energy: -0.986 local terms energy: -69.524911 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -9.660 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: 220 Temperature: 1.350000 Total energy: -117.160168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.160168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.160168 (E_RNA) where: Base-Base interactions energy: -53.538 where: short stacking energy: -51.968 Base-Backbone interact. energy: -0.135 local terms energy: -63.486845 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -5.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -223.116016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.116016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.116016 (E_RNA) where: Base-Base interactions energy: -113.026 where: short stacking energy: -113.026 Base-Backbone interact. energy: -0.132 local terms energy: -109.958270 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -223.828216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.828216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.828216 (E_RNA) where: Base-Base interactions energy: -116.741 where: short stacking energy: -116.741 Base-Backbone interact. energy: -1.190 local terms energy: -105.897507 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -30.682 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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -196.491484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.491484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.491484 (E_RNA) where: Base-Base interactions energy: -97.348 where: short stacking energy: -89.264 Base-Backbone interact. energy: -0.105 local terms energy: -99.038574 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -182.474675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.474675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.474675 (E_RNA) where: Base-Base interactions energy: -79.316 where: short stacking energy: -77.844 Base-Backbone interact. energy: -0.255 local terms energy: -102.903862 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -17.260 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: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -165.623279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.623279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.623279 (E_RNA) where: Base-Base interactions energy: -82.942 where: short stacking energy: -81.263 Base-Backbone interact. energy: -0.152 local terms energy: -82.528654 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -10.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -149.101520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.101520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.101520 (E_RNA) where: Base-Base interactions energy: -63.641 where: short stacking energy: -63.641 Base-Backbone interact. energy: -0.724 local terms energy: -84.736391 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -8.163 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: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -147.673169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.673169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.673169 (E_RNA) where: Base-Base interactions energy: -63.117 where: short stacking energy: -60.393 Base-Backbone interact. energy: -0.653 local terms energy: -83.903525 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -8.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -141.598838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.598838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.598838 (E_RNA) where: Base-Base interactions energy: -63.591 where: short stacking energy: -62.694 Base-Backbone interact. energy: -0.278 local terms energy: -77.730058 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -132.291127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.291127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.291127 (E_RNA) where: Base-Base interactions energy: -54.308 where: short stacking energy: -50.458 Base-Backbone interact. energy: -0.123 local terms energy: -77.860112 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -10.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -127.227900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.227900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.227900 (E_RNA) where: Base-Base interactions energy: -54.629 where: short stacking energy: -53.392 Base-Backbone interact. energy: 1.657 local terms energy: -74.255774 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -260.718424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.718424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.718424 (E_RNA) where: Base-Base interactions energy: -152.107 where: short stacking energy: -126.547 Base-Backbone interact. energy: -0.959 local terms energy: -107.651805 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -225.052099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.052099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.052099 (E_RNA) where: Base-Base interactions energy: -113.170 where: short stacking energy: -112.160 Base-Backbone interact. energy: -0.015 local terms energy: -111.867023 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -189.761786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.761786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.761786 (E_RNA) where: Base-Base interactions energy: -97.215 where: short stacking energy: -78.930 Base-Backbone interact. energy: -0.596 local terms energy: -91.949960 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -16.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -178.705778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.705778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.705778 (E_RNA) where: Base-Base interactions energy: -86.294 where: short stacking energy: -85.247 Base-Backbone interact. energy: -0.126 local terms energy: -92.285992 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -13.673 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: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -179.011630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.011630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.011630 (E_RNA) where: Base-Base interactions energy: -88.557 where: short stacking energy: -77.881 Base-Backbone interact. energy: -1.691 local terms energy: -88.763123 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -15.729 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: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -179.963544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.963544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.963544 (E_RNA) where: Base-Base interactions energy: -86.477 where: short stacking energy: -86.477 Base-Backbone interact. energy: -0.012 local terms energy: -93.475167 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -13.969 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: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -136.318234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.318234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.318234 (E_RNA) where: Base-Base interactions energy: -59.422 where: short stacking energy: -57.240 Base-Backbone interact. energy: -0.871 local terms energy: -76.025157 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -6.646 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: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -145.180135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.180135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.180135 (E_RNA) where: Base-Base interactions energy: -63.376 where: short stacking energy: -59.010 Base-Backbone interact. energy: -0.141 local terms energy: -81.663532 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -9.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -140.426022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.426022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.426022 (E_RNA) where: Base-Base interactions energy: -66.089 where: short stacking energy: -60.686 Base-Backbone interact. energy: -0.196 local terms energy: -74.140427 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -10.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -130.858780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.858780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.858780 (E_RNA) where: Base-Base interactions energy: -56.850 where: short stacking energy: -52.357 Base-Backbone interact. energy: 0.233 local terms energy: -74.242302 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -262.330790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.330790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.330790 (E_RNA) where: Base-Base interactions energy: -138.344 where: short stacking energy: -112.160 Base-Backbone interact. energy: -2.869 local terms energy: -121.117096 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -224.966694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.966694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.966694 (E_RNA) where: Base-Base interactions energy: -115.606 where: short stacking energy: -111.209 Base-Backbone interact. energy: -0.046 local terms energy: -109.315109 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -188.351680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.351680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.351680 (E_RNA) where: Base-Base interactions energy: -87.035 where: short stacking energy: -83.686 Base-Backbone interact. energy: -0.362 local terms energy: -100.954409 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -194.329834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.329834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.329834 (E_RNA) where: Base-Base interactions energy: -92.360 where: short stacking energy: -92.042 Base-Backbone interact. energy: -0.008 local terms energy: -101.961459 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -18.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -173.888193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.888193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.888193 (E_RNA) where: Base-Base interactions energy: -91.431 where: short stacking energy: -80.510 Base-Backbone interact. energy: -0.594 local terms energy: -81.863753 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -13.100 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: 223 Temperature: 1.150000 Total energy: -161.280759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.280759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.280759 (E_RNA) where: Base-Base interactions energy: -76.103 where: short stacking energy: -69.950 Base-Backbone interact. energy: -0.046 local terms energy: -85.130942 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -18.041 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: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -136.000526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.000526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.000526 (E_RNA) where: Base-Base interactions energy: -58.287 where: short stacking energy: -58.065 Base-Backbone interact. energy: -1.148 local terms energy: -76.565300 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -10.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -138.318612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.318612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.318612 (E_RNA) where: Base-Base interactions energy: -65.353 where: short stacking energy: -64.821 Base-Backbone interact. energy: -0.006 local terms energy: -72.959497 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -1.981 tors. eta vs tors. theta energy: -14.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -127.806532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.806532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.806532 (E_RNA) where: Base-Base interactions energy: -59.455 where: short stacking energy: -59.455 Base-Backbone interact. energy: -0.471 local terms energy: -67.880837 where: bonds (distance) C4'-P energy: -7.592 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -11.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -125.769153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.769153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.769153 (E_RNA) where: Base-Base interactions energy: -46.765 where: short stacking energy: -46.034 Base-Backbone interact. energy: -0.254 local terms energy: -78.750620 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -245.502400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.502400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.502400 (E_RNA) where: Base-Base interactions energy: -137.937 where: short stacking energy: -114.014 Base-Backbone interact. energy: -0.978 local terms energy: -106.587462 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -28.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -215.755101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.755101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.755101 (E_RNA) where: Base-Base interactions energy: -111.122 where: short stacking energy: -111.122 Base-Backbone interact. energy: -0.004 local terms energy: -104.629147 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -26.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -219.217743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.217743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.217743 (E_RNA) where: Base-Base interactions energy: -114.531 where: short stacking energy: -107.649 Base-Backbone interact. energy: -0.460 local terms energy: -104.226630 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -188.629122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.629122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.629122 (E_RNA) where: Base-Base interactions energy: -92.713 where: short stacking energy: -92.522 Base-Backbone interact. energy: -0.358 local terms energy: -95.557826 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -17.752 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: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -154.953679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.953679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.953679 (E_RNA) where: Base-Base interactions energy: -67.060 where: short stacking energy: -64.273 Base-Backbone interact. energy: 0.208 local terms energy: -88.101135 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -3.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -157.983600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.983600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.983600 (E_RNA) where: Base-Base interactions energy: -81.751 where: short stacking energy: -80.129 Base-Backbone interact. energy: -0.513 local terms energy: -75.719492 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -10.746 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: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -148.992417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.992417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.992417 (E_RNA) where: Base-Base interactions energy: -70.648 where: short stacking energy: -70.029 Base-Backbone interact. energy: 0.602 local terms energy: -78.946939 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -13.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -134.141458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.141458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.141458 (E_RNA) where: Base-Base interactions energy: -58.981 where: short stacking energy: -55.993 Base-Backbone interact. energy: -0.113 local terms energy: -75.047071 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -8.012 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: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -124.245142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.245142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.245142 (E_RNA) where: Base-Base interactions energy: -47.790 where: short stacking energy: -46.612 Base-Backbone interact. energy: -0.128 local terms energy: -76.327470 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -9.364 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: 224 Temperature: 1.350000 Total energy: -117.964921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.964921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.964921 (E_RNA) where: Base-Base interactions energy: -45.424 where: short stacking energy: -46.024 Base-Backbone interact. energy: -0.575 local terms energy: -71.966477 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -11.999 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: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -238.254617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.254617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.254617 (E_RNA) where: Base-Base interactions energy: -129.219 where: short stacking energy: -108.989 Base-Backbone interact. energy: -0.022 local terms energy: -109.013802 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -25.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -212.517963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.517963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.517963 (E_RNA) where: Base-Base interactions energy: -107.159 where: short stacking energy: -107.159 Base-Backbone interact. energy: -0.086 local terms energy: -105.273001 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -203.460721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.460721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.460721 (E_RNA) where: Base-Base interactions energy: -103.246 where: short stacking energy: -95.928 Base-Backbone interact. energy: -0.572 local terms energy: -99.641814 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -168.146267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.146267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.146267 (E_RNA) where: Base-Base interactions energy: -78.116 where: short stacking energy: -75.420 Base-Backbone interact. energy: 1.491 local terms energy: -91.520920 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -15.119 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: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -169.415650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.415650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.415650 (E_RNA) where: Base-Base interactions energy: -79.956 where: short stacking energy: -77.846 Base-Backbone interact. energy: -0.244 local terms energy: -89.215446 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -15.393 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: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -153.877488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.877488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.877488 (E_RNA) where: Base-Base interactions energy: -66.193 where: short stacking energy: -64.630 Base-Backbone interact. energy: -0.118 local terms energy: -87.567151 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -13.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -166.456756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.456756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.456756 (E_RNA) where: Base-Base interactions energy: -83.970 where: short stacking energy: -83.970 Base-Backbone interact. energy: -0.220 local terms energy: -82.266796 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -11.054 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -13.196 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: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -140.022635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.022635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.022635 (E_RNA) where: Base-Base interactions energy: -64.452 where: short stacking energy: -62.809 Base-Backbone interact. energy: -0.621 local terms energy: -74.949933 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -134.033445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.033445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.033445 (E_RNA) where: Base-Base interactions energy: -57.037 where: short stacking energy: -55.895 Base-Backbone interact. energy: -0.015 local terms energy: -76.981064 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -8.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -115.733470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.733470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.733470 (E_RNA) where: Base-Base interactions energy: -44.074 where: short stacking energy: -44.074 Base-Backbone interact. energy: -0.159 local terms energy: -71.500361 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -4.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -256.673484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.673484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.673484 (E_RNA) where: Base-Base interactions energy: -140.153 where: short stacking energy: -124.032 Base-Backbone interact. energy: -1.226 local terms energy: -115.294370 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -245.525380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.525380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.525380 (E_RNA) where: Base-Base interactions energy: -130.689 where: short stacking energy: -130.689 Base-Backbone interact. energy: -0.000 local terms energy: -114.836278 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -34.516 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: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -208.665749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.665749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.665749 (E_RNA) where: Base-Base interactions energy: -109.279 where: short stacking energy: -97.823 Base-Backbone interact. energy: -0.377 local terms energy: -99.010421 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -177.035649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.035649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.035649 (E_RNA) where: Base-Base interactions energy: -90.749 where: short stacking energy: -85.947 Base-Backbone interact. energy: 0.171 local terms energy: -86.458052 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -165.159804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.159804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.159804 (E_RNA) where: Base-Base interactions energy: -81.459 where: short stacking energy: -81.459 Base-Backbone interact. energy: 0.057 local terms energy: -83.758327 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -8.829 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: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -162.801812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.801812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.801812 (E_RNA) where: Base-Base interactions energy: -81.096 where: short stacking energy: -74.633 Base-Backbone interact. energy: 1.669 local terms energy: -83.374501 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -9.728 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: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -146.396516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.396516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.396516 (E_RNA) where: Base-Base interactions energy: -72.908 where: short stacking energy: -70.340 Base-Backbone interact. energy: -0.499 local terms energy: -72.989363 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -10.055 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: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -132.350601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.350601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.350601 (E_RNA) where: Base-Base interactions energy: -71.887 where: short stacking energy: -69.910 Base-Backbone interact. energy: 0.210 local terms energy: -60.673294 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -5.097 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: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -124.515017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.515017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.515017 (E_RNA) where: Base-Base interactions energy: -52.414 where: short stacking energy: -44.232 Base-Backbone interact. energy: 0.196 local terms energy: -72.297193 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: 3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -122.003240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.003240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.003240 (E_RNA) where: Base-Base interactions energy: -53.226 where: short stacking energy: -53.022 Base-Backbone interact. energy: -0.203 local terms energy: -68.573897 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -4.503 tors. eta vs tors. theta energy: -7.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -249.817144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.817144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.817144 (E_RNA) where: Base-Base interactions energy: -131.699 where: short stacking energy: -107.354 Base-Backbone interact. energy: -1.348 local terms energy: -116.770510 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -228.092619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.092619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.092619 (E_RNA) where: Base-Base interactions energy: -118.789 where: short stacking energy: -118.323 Base-Backbone interact. energy: -0.005 local terms energy: -109.297900 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -34.871 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: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -198.103899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.103899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.103899 (E_RNA) where: Base-Base interactions energy: -98.859 where: short stacking energy: -98.859 Base-Backbone interact. energy: -0.191 local terms energy: -99.053910 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -14.548 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: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -198.115278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.115278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.115278 (E_RNA) where: Base-Base interactions energy: -92.377 where: short stacking energy: -92.377 Base-Backbone interact. energy: -0.006 local terms energy: -105.732541 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -160.738847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.738847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.738847 (E_RNA) where: Base-Base interactions energy: -77.973 where: short stacking energy: -73.313 Base-Backbone interact. energy: -1.409 local terms energy: -81.356436 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -16.726 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: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -172.940538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.940538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.940538 (E_RNA) where: Base-Base interactions energy: -87.699 where: short stacking energy: -86.406 Base-Backbone interact. energy: -0.106 local terms energy: -85.135208 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -18.107 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: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -136.496328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.496328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.496328 (E_RNA) where: Base-Base interactions energy: -59.310 where: short stacking energy: -55.946 Base-Backbone interact. energy: -0.788 local terms energy: -76.397570 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -7.286 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: 227 Temperature: 1.250000 Total energy: -145.157802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.157802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.157802 (E_RNA) where: Base-Base interactions energy: -57.257 where: short stacking energy: -57.257 Base-Backbone interact. energy: 1.474 local terms energy: -89.374886 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -12.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -142.900497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.900497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.900497 (E_RNA) where: Base-Base interactions energy: -67.577 where: short stacking energy: -65.622 Base-Backbone interact. energy: -0.085 local terms energy: -75.238269 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -11.241 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: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -119.075020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.075020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.075020 (E_RNA) where: Base-Base interactions energy: -54.972 where: short stacking energy: -47.519 Base-Backbone interact. energy: -0.503 local terms energy: -63.599827 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -11.850 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -4.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -259.488409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.488409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.488409 (E_RNA) where: Base-Base interactions energy: -139.884 where: short stacking energy: -114.581 Base-Backbone interact. energy: -0.574 local terms energy: -119.029951 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -222.152735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.152735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.152735 (E_RNA) where: Base-Base interactions energy: -108.351 where: short stacking energy: -108.351 Base-Backbone interact. energy: -0.093 local terms energy: -113.709416 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -28.156 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: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -211.807910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.807910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.807910 (E_RNA) where: Base-Base interactions energy: -108.786 where: short stacking energy: -108.786 Base-Backbone interact. energy: -0.000 local terms energy: -103.021659 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -197.730489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.730489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.730489 (E_RNA) where: Base-Base interactions energy: -98.313 where: short stacking energy: -90.126 Base-Backbone interact. energy: -0.190 local terms energy: -99.227024 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -16.452 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: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -176.110686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.110686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.110686 (E_RNA) where: Base-Base interactions energy: -81.567 where: short stacking energy: -76.152 Base-Backbone interact. energy: -0.850 local terms energy: -93.693503 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -19.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -160.566365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.566365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.566365 (E_RNA) where: Base-Base interactions energy: -80.559 where: short stacking energy: -78.702 Base-Backbone interact. energy: -0.378 local terms energy: -79.629522 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -15.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -137.158831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.158831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.158831 (E_RNA) where: Base-Base interactions energy: -58.836 where: short stacking energy: -58.298 Base-Backbone interact. energy: -0.351 local terms energy: -77.971343 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -10.468 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: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -139.403737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.403737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.403737 (E_RNA) where: Base-Base interactions energy: -60.790 where: short stacking energy: -59.286 Base-Backbone interact. energy: 0.384 local terms energy: -78.998197 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -124.304065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.304065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.304065 (E_RNA) where: Base-Base interactions energy: -53.728 where: short stacking energy: -53.728 Base-Backbone interact. energy: -0.585 local terms energy: -69.991231 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -9.309 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: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -141.346190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.346190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.346190 (E_RNA) where: Base-Base interactions energy: -62.288 where: short stacking energy: -55.033 Base-Backbone interact. energy: -0.298 local terms energy: -78.759997 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -7.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -262.623551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.623551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.623551 (E_RNA) where: Base-Base interactions energy: -146.208 where: short stacking energy: -109.722 Base-Backbone interact. energy: 0.027 local terms energy: -116.442392 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -30.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -212.127180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.127180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.127180 (E_RNA) where: Base-Base interactions energy: -109.032 where: short stacking energy: -105.219 Base-Backbone interact. energy: -0.376 local terms energy: -102.720105 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -14.405 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: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -209.537548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.537548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.537548 (E_RNA) where: Base-Base interactions energy: -104.666 where: short stacking energy: -103.459 Base-Backbone interact. energy: -0.011 local terms energy: -104.861281 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -193.900159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.900159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.900159 (E_RNA) where: Base-Base interactions energy: -97.625 where: short stacking energy: -93.511 Base-Backbone interact. energy: 0.089 local terms energy: -96.363684 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -8.748 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: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -169.905027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.905027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.905027 (E_RNA) where: Base-Base interactions energy: -81.410 where: short stacking energy: -81.410 Base-Backbone interact. energy: -0.345 local terms energy: -88.149333 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -16.326 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: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -173.031466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.031466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.031466 (E_RNA) where: Base-Base interactions energy: -87.305 where: short stacking energy: -84.683 Base-Backbone interact. energy: -0.083 local terms energy: -85.644200 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -19.073 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: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -137.555041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.555041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.555041 (E_RNA) where: Base-Base interactions energy: -68.834 where: short stacking energy: -64.850 Base-Backbone interact. energy: -0.245 local terms energy: -68.476181 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -129.041446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.041446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.041446 (E_RNA) where: Base-Base interactions energy: -50.139 where: short stacking energy: -50.139 Base-Backbone interact. energy: -0.077 local terms energy: -78.825456 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -10.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -140.851788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.851788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.851788 (E_RNA) where: Base-Base interactions energy: -73.166 where: short stacking energy: -71.150 Base-Backbone interact. energy: -0.137 local terms energy: -67.547851 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -4.811 tors. eta vs tors. theta energy: -11.224 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: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -125.252389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.252389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.252389 (E_RNA) where: Base-Base interactions energy: -62.796 where: short stacking energy: -61.566 Base-Backbone interact. energy: 0.139 local terms energy: -62.594710 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -4.707 tors. eta vs tors. theta energy: -9.032 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: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -280.308823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.308823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.308823 (E_RNA) where: Base-Base interactions energy: -155.533 where: short stacking energy: -126.221 Base-Backbone interact. energy: -0.576 local terms energy: -124.200526 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -193.330615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.330615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.330615 (E_RNA) where: Base-Base interactions energy: -92.629 where: short stacking energy: -89.027 Base-Backbone interact. energy: 0.066 local terms energy: -100.768060 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -185.251433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.251433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.251433 (E_RNA) where: Base-Base interactions energy: -82.683 where: short stacking energy: -76.942 Base-Backbone interact. energy: -0.201 local terms energy: -102.367597 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -16.452 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: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -196.027046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.027046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.027046 (E_RNA) where: Base-Base interactions energy: -92.021 where: short stacking energy: -87.791 Base-Backbone interact. energy: 0.005 local terms energy: -104.011539 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -172.143151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.143151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.143151 (E_RNA) where: Base-Base interactions energy: -83.625 where: short stacking energy: -83.439 Base-Backbone interact. energy: -0.078 local terms energy: -88.439538 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -168.790490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.790490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.790490 (E_RNA) where: Base-Base interactions energy: -85.067 where: short stacking energy: -84.163 Base-Backbone interact. energy: -0.593 local terms energy: -83.130843 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -7.775 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: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -142.921910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.921910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.921910 (E_RNA) where: Base-Base interactions energy: -64.044 where: short stacking energy: -63.434 Base-Backbone interact. energy: 0.147 local terms energy: -79.024855 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -6.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -138.887079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.887079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.887079 (E_RNA) where: Base-Base interactions energy: -58.709 where: short stacking energy: -57.388 Base-Backbone interact. energy: -0.560 local terms energy: -79.617732 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -136.680118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.680118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.680118 (E_RNA) where: Base-Base interactions energy: -57.226 where: short stacking energy: -56.818 Base-Backbone interact. energy: -1.077 local terms energy: -78.376758 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -12.210 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: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -122.653395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.653395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.653395 (E_RNA) where: Base-Base interactions energy: -49.188 where: short stacking energy: -47.751 Base-Backbone interact. energy: -0.081 local terms energy: -73.385054 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -5.810 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: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -269.161194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.161194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.161194 (E_RNA) where: Base-Base interactions energy: -152.404 where: short stacking energy: -126.913 Base-Backbone interact. energy: -0.330 local terms energy: -116.426366 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -30.483 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: 231 Temperature: 0.950000 Total energy: -222.325245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.325245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.325245 (E_RNA) where: Base-Base interactions energy: -125.913 where: short stacking energy: -108.006 Base-Backbone interact. energy: -1.509 local terms energy: -94.904108 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -18.602 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: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -201.082113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.082113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.082113 (E_RNA) where: Base-Base interactions energy: -96.880 where: short stacking energy: -93.320 Base-Backbone interact. energy: -0.035 local terms energy: -104.166493 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -18.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -195.312002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.312002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.312002 (E_RNA) where: Base-Base interactions energy: -94.563 where: short stacking energy: -94.563 Base-Backbone interact. energy: -0.150 local terms energy: -100.598535 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -11.386 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: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -163.920402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.920402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.920402 (E_RNA) where: Base-Base interactions energy: -72.571 where: short stacking energy: -72.070 Base-Backbone interact. energy: -0.177 local terms energy: -91.172384 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -9.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -157.180324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.180324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.180324 (E_RNA) where: Base-Base interactions energy: -69.720 where: short stacking energy: -69.720 Base-Backbone interact. energy: -0.129 local terms energy: -87.331174 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -144.850707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.850707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.850707 (E_RNA) where: Base-Base interactions energy: -64.342 where: short stacking energy: -57.086 Base-Backbone interact. energy: -0.395 local terms energy: -80.113449 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -130.322245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.322245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.322245 (E_RNA) where: Base-Base interactions energy: -51.827 where: short stacking energy: -50.566 Base-Backbone interact. energy: -0.102 local terms energy: -78.393562 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -4.948 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: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -115.412136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.412136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.412136 (E_RNA) where: Base-Base interactions energy: -38.811 where: short stacking energy: -36.666 Base-Backbone interact. energy: 0.713 local terms energy: -77.314237 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -116.215443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.215443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.215443 (E_RNA) where: Base-Base interactions energy: -50.763 where: short stacking energy: -50.763 Base-Backbone interact. energy: 0.246 local terms energy: -65.697913 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: 0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -267.149217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.149217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.149217 (E_RNA) where: Base-Base interactions energy: -152.443 where: short stacking energy: -134.645 Base-Backbone interact. energy: -0.517 local terms energy: -114.189479 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -32.093 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: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -203.150521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.150521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.150521 (E_RNA) where: Base-Base interactions energy: -97.361 where: short stacking energy: -97.361 Base-Backbone interact. energy: -0.082 local terms energy: -105.707298 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -207.064397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.064397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.064397 (E_RNA) where: Base-Base interactions energy: -102.396 where: short stacking energy: -102.396 Base-Backbone interact. energy: -0.101 local terms energy: -104.567564 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -203.568124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.568124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.568124 (E_RNA) where: Base-Base interactions energy: -93.544 where: short stacking energy: -91.260 Base-Backbone interact. energy: -0.002 local terms energy: -110.021998 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -188.514138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.514138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.514138 (E_RNA) where: Base-Base interactions energy: -96.461 where: short stacking energy: -96.461 Base-Backbone interact. energy: 0.036 local terms energy: -92.089910 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -174.246623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.246623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.246623 (E_RNA) where: Base-Base interactions energy: -89.751 where: short stacking energy: -87.994 Base-Backbone interact. energy: -0.299 local terms energy: -84.196827 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -15.121 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: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -157.028031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.028031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.028031 (E_RNA) where: Base-Base interactions energy: -67.044 where: short stacking energy: -65.372 Base-Backbone interact. energy: -0.065 local terms energy: -89.918315 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -12.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -145.651917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.651917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.651917 (E_RNA) where: Base-Base interactions energy: -68.528 where: short stacking energy: -68.528 Base-Backbone interact. energy: -0.224 local terms energy: -76.900316 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -10.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -122.656564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.656564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.656564 (E_RNA) where: Base-Base interactions energy: -59.942 where: short stacking energy: -57.083 Base-Backbone interact. energy: -0.491 local terms energy: -62.223419 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -120.503649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.503649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.503649 (E_RNA) where: Base-Base interactions energy: -40.647 where: short stacking energy: -40.215 Base-Backbone interact. energy: -0.454 local terms energy: -79.402990 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -276.930488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.930488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.930488 (E_RNA) where: Base-Base interactions energy: -150.277 where: short stacking energy: -134.015 Base-Backbone interact. energy: -1.628 local terms energy: -125.025956 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -36.730 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: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -209.674567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.674567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.674567 (E_RNA) where: Base-Base interactions energy: -108.423 where: short stacking energy: -108.423 Base-Backbone interact. energy: -0.082 local terms energy: -101.169771 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -10.622 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: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -203.360605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.360605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.360605 (E_RNA) where: Base-Base interactions energy: -97.742 where: short stacking energy: -97.030 Base-Backbone interact. energy: -0.019 local terms energy: -105.600092 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -18.064 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: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -198.458392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.458392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.458392 (E_RNA) where: Base-Base interactions energy: -97.453 where: short stacking energy: -96.576 Base-Backbone interact. energy: -0.020 local terms energy: -100.985561 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -197.701805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.701805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.701805 (E_RNA) where: Base-Base interactions energy: -99.754 where: short stacking energy: -99.754 Base-Backbone interact. energy: -0.062 local terms energy: -97.885599 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -27.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -152.687943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.687943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.687943 (E_RNA) where: Base-Base interactions energy: -73.141 where: short stacking energy: -72.586 Base-Backbone interact. energy: -0.006 local terms energy: -79.541514 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -11.182 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: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -143.519102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.519102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.519102 (E_RNA) where: Base-Base interactions energy: -57.056 where: short stacking energy: -54.897 Base-Backbone interact. energy: -0.939 local terms energy: -85.523843 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -8.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -129.299971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.299971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.299971 (E_RNA) where: Base-Base interactions energy: -59.613 where: short stacking energy: -57.712 Base-Backbone interact. energy: 0.481 local terms energy: -70.168146 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -11.339 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: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -123.804823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.804823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.804823 (E_RNA) where: Base-Base interactions energy: -48.226 where: short stacking energy: -48.226 Base-Backbone interact. energy: 0.918 local terms energy: -76.496667 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -8.499 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: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -106.025989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.025989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.025989 (E_RNA) where: Base-Base interactions energy: -39.197 where: short stacking energy: -36.238 Base-Backbone interact. energy: -0.319 local terms energy: -66.510075 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -257.259596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.259596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.259596 (E_RNA) where: Base-Base interactions energy: -141.747 where: short stacking energy: -119.738 Base-Backbone interact. energy: -0.382 local terms energy: -115.130571 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -213.827112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.827112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.827112 (E_RNA) where: Base-Base interactions energy: -99.558 where: short stacking energy: -98.649 Base-Backbone interact. energy: -0.217 local terms energy: -114.051736 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -194.211976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.211976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.211976 (E_RNA) where: Base-Base interactions energy: -91.680 where: short stacking energy: -86.081 Base-Backbone interact. energy: -0.196 local terms energy: -102.336011 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -173.939186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.939186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.939186 (E_RNA) where: Base-Base interactions energy: -89.755 where: short stacking energy: -89.059 Base-Backbone interact. energy: -0.226 local terms energy: -83.958478 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -175.784280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.784280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.784280 (E_RNA) where: Base-Base interactions energy: -80.365 where: short stacking energy: -80.365 Base-Backbone interact. energy: -0.372 local terms energy: -95.046624 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -16.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -168.390771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.390771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.390771 (E_RNA) where: Base-Base interactions energy: -71.262 where: short stacking energy: -68.751 Base-Backbone interact. energy: -0.115 local terms energy: -97.013719 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -20.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -148.641458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.641458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.641458 (E_RNA) where: Base-Base interactions energy: -75.976 where: short stacking energy: -74.400 Base-Backbone interact. energy: -0.108 local terms energy: -72.557291 where: bonds (distance) C4'-P energy: -8.216 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -10.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -145.524786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.524786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.524786 (E_RNA) where: Base-Base interactions energy: -71.388 where: short stacking energy: -71.388 Base-Backbone interact. energy: -0.416 local terms energy: -73.720925 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -10.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -129.769732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.769732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.769732 (E_RNA) where: Base-Base interactions energy: -57.169 where: short stacking energy: -56.329 Base-Backbone interact. energy: -0.309 local terms energy: -72.292336 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -5.424 tors. eta vs tors. theta energy: -4.325 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: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -116.466686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.466686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.466686 (E_RNA) where: Base-Base interactions energy: -38.922 where: short stacking energy: -38.922 Base-Backbone interact. energy: -0.098 local terms energy: -77.446309 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -263.021874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.021874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.021874 (E_RNA) where: Base-Base interactions energy: -149.243 where: short stacking energy: -122.113 Base-Backbone interact. energy: -0.742 local terms energy: -113.036910 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -32.531 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: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -208.044454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.044454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.044454 (E_RNA) where: Base-Base interactions energy: -99.628 where: short stacking energy: -94.766 Base-Backbone interact. energy: -0.075 local terms energy: -108.341290 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -199.343255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.343255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.343255 (E_RNA) where: Base-Base interactions energy: -99.658 where: short stacking energy: -97.842 Base-Backbone interact. energy: 0.067 local terms energy: -99.751924 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -210.358154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.358154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.358154 (E_RNA) where: Base-Base interactions energy: -102.051 where: short stacking energy: -102.051 Base-Backbone interact. energy: -0.024 local terms energy: -108.282316 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -180.028832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.028832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.028832 (E_RNA) where: Base-Base interactions energy: -82.191 where: short stacking energy: -79.800 Base-Backbone interact. energy: -0.347 local terms energy: -97.490393 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -184.186185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.186185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.186185 (E_RNA) where: Base-Base interactions energy: -88.290 where: short stacking energy: -88.290 Base-Backbone interact. energy: -0.022 local terms energy: -95.873920 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -133.775166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.775166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.775166 (E_RNA) where: Base-Base interactions energy: -47.781 where: short stacking energy: -44.265 Base-Backbone interact. energy: -1.260 local terms energy: -84.735027 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -135.839076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.839076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.839076 (E_RNA) where: Base-Base interactions energy: -59.513 where: short stacking energy: -53.957 Base-Backbone interact. energy: -0.528 local terms energy: -75.797983 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -1.120 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: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -125.328903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.328903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.328903 (E_RNA) where: Base-Base interactions energy: -53.070 where: short stacking energy: -45.162 Base-Backbone interact. energy: -1.086 local terms energy: -71.173458 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -1.593 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: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -112.712178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.712178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.712178 (E_RNA) where: Base-Base interactions energy: -48.098 where: short stacking energy: -47.478 Base-Backbone interact. energy: -0.215 local terms energy: -64.399673 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -5.164 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -270.817799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.817799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.817799 (E_RNA) where: Base-Base interactions energy: -159.115 where: short stacking energy: -125.460 Base-Backbone interact. energy: -1.377 local terms energy: -110.325951 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -30.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -235.758251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.758251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.758251 (E_RNA) where: Base-Base interactions energy: -126.634 where: short stacking energy: -115.637 Base-Backbone interact. energy: 1.012 local terms energy: -110.135457 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -214.931720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.931720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.931720 (E_RNA) where: Base-Base interactions energy: -117.449 where: short stacking energy: -111.733 Base-Backbone interact. energy: -0.151 local terms energy: -97.331771 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -177.969049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.969049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.969049 (E_RNA) where: Base-Base interactions energy: -80.508 where: short stacking energy: -79.707 Base-Backbone interact. energy: 0.155 local terms energy: -97.616596 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -9.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -185.216738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.216738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.216738 (E_RNA) where: Base-Base interactions energy: -92.169 where: short stacking energy: -89.407 Base-Backbone interact. energy: -0.127 local terms energy: -92.920576 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -164.493693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.493693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.493693 (E_RNA) where: Base-Base interactions energy: -69.467 where: short stacking energy: -67.352 Base-Backbone interact. energy: -1.042 local terms energy: -93.984142 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -18.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -122.554539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.554539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.554539 (E_RNA) where: Base-Base interactions energy: -48.568 where: short stacking energy: -44.932 Base-Backbone interact. energy: -0.257 local terms energy: -73.729491 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -9.926 flat angles P-C4'-P energy: -16.608 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: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -135.949747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.949747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.949747 (E_RNA) where: Base-Base interactions energy: -54.042 where: short stacking energy: -49.652 Base-Backbone interact. energy: -0.251 local terms energy: -81.657192 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -15.320 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: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -120.079596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.079596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.079596 (E_RNA) where: Base-Base interactions energy: -46.672 where: short stacking energy: -42.813 Base-Backbone interact. energy: 2.079 local terms energy: -75.487000 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -7.909 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: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -135.410453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.410453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.410453 (E_RNA) where: Base-Base interactions energy: -59.800 where: short stacking energy: -57.288 Base-Backbone interact. energy: -0.156 local terms energy: -75.454751 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -12.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -272.115291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.115291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.115291 (E_RNA) where: Base-Base interactions energy: -154.675 where: short stacking energy: -125.804 Base-Backbone interact. energy: 0.265 local terms energy: -117.705625 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -256.021907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.021907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.021907 (E_RNA) where: Base-Base interactions energy: -143.297 where: short stacking energy: -117.779 Base-Backbone interact. energy: -0.323 local terms energy: -112.401971 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -201.090475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.090475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.090475 (E_RNA) where: Base-Base interactions energy: -106.081 where: short stacking energy: -102.480 Base-Backbone interact. energy: -0.159 local terms energy: -94.850686 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -25.138 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: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -180.141151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.141151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.141151 (E_RNA) where: Base-Base interactions energy: -83.487 where: short stacking energy: -82.320 Base-Backbone interact. energy: -0.261 local terms energy: -96.393631 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -18.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -160.966785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.966785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.966785 (E_RNA) where: Base-Base interactions energy: -68.522 where: short stacking energy: -67.837 Base-Backbone interact. energy: -1.689 local terms energy: -90.755721 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -15.320 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: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -172.789451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.789451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.789451 (E_RNA) where: Base-Base interactions energy: -85.137 where: short stacking energy: -80.232 Base-Backbone interact. energy: -1.275 local terms energy: -86.377408 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -173.245545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.245545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.245545 (E_RNA) where: Base-Base interactions energy: -90.450 where: short stacking energy: -90.450 Base-Backbone interact. energy: -0.203 local terms energy: -82.592972 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -146.394610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.394610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.394610 (E_RNA) where: Base-Base interactions energy: -69.624 where: short stacking energy: -69.513 Base-Backbone interact. energy: -0.826 local terms energy: -75.945026 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -11.593 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: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -144.118483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.118483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.118483 (E_RNA) where: Base-Base interactions energy: -69.120 where: short stacking energy: -69.120 Base-Backbone interact. energy: -0.017 local terms energy: -74.980902 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -13.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -110.606141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.606141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.606141 (E_RNA) where: Base-Base interactions energy: -47.039 where: short stacking energy: -43.227 Base-Backbone interact. energy: 2.197 local terms energy: -65.764205 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -1.958 tors. eta vs tors. theta energy: -4.116 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: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -274.526006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.526006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.526006 (E_RNA) where: Base-Base interactions energy: -155.578 where: short stacking energy: -124.012 Base-Backbone interact. energy: -1.091 local terms energy: -117.857195 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -35.042 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: 238 Temperature: 0.950000 Total energy: -250.738026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.738026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.738026 (E_RNA) where: Base-Base interactions energy: -131.655 where: short stacking energy: -114.214 Base-Backbone interact. energy: -0.878 local terms energy: -118.204634 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -224.927713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.927713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.927713 (E_RNA) where: Base-Base interactions energy: -115.015 where: short stacking energy: -115.015 Base-Backbone interact. energy: -0.181 local terms energy: -109.731581 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -209.574284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.574284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.574284 (E_RNA) where: Base-Base interactions energy: -97.787 where: short stacking energy: -95.898 Base-Backbone interact. energy: -0.155 local terms energy: -111.632304 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -171.092162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.092162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.092162 (E_RNA) where: Base-Base interactions energy: -78.506 where: short stacking energy: -75.033 Base-Backbone interact. energy: 1.501 local terms energy: -94.086936 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -16.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -152.754903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.754903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.754903 (E_RNA) where: Base-Base interactions energy: -66.993 where: short stacking energy: -58.425 Base-Backbone interact. energy: -0.675 local terms energy: -85.086465 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -8.338 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: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -158.195653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.195653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.195653 (E_RNA) where: Base-Base interactions energy: -78.819 where: short stacking energy: -78.039 Base-Backbone interact. energy: 1.205 local terms energy: -80.581747 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -12.403 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: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -122.650238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.650238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.650238 (E_RNA) where: Base-Base interactions energy: -52.647 where: short stacking energy: -49.957 Base-Backbone interact. energy: -0.297 local terms energy: -69.705883 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -0.502 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: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -138.839366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.839366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.839366 (E_RNA) where: Base-Base interactions energy: -67.474 where: short stacking energy: -67.474 Base-Backbone interact. energy: -0.208 local terms energy: -71.156694 where: bonds (distance) C4'-P energy: -10.052 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -11.111 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: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -130.707553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.707553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.707553 (E_RNA) where: Base-Base interactions energy: -45.958 where: short stacking energy: -46.758 Base-Backbone interact. energy: -0.328 local terms energy: -84.421945 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -4.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -263.365934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.365934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.365934 (E_RNA) where: Base-Base interactions energy: -146.002 where: short stacking energy: -124.132 Base-Backbone interact. energy: -0.566 local terms energy: -116.798455 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -34.509 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: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -247.208012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.208012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.208012 (E_RNA) where: Base-Base interactions energy: -132.339 where: short stacking energy: -109.629 Base-Backbone interact. energy: -0.522 local terms energy: -114.346396 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -199.168334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.168334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.168334 (E_RNA) where: Base-Base interactions energy: -100.925 where: short stacking energy: -98.490 Base-Backbone interact. energy: -0.707 local terms energy: -97.537003 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -20.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -160.395380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.395380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.395380 (E_RNA) where: Base-Base interactions energy: -73.194 where: short stacking energy: -72.647 Base-Backbone interact. energy: 0.385 local terms energy: -87.587115 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -10.921 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: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -179.824125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.824125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.824125 (E_RNA) where: Base-Base interactions energy: -82.281 where: short stacking energy: -82.281 Base-Backbone interact. energy: -0.098 local terms energy: -97.445207 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -159.307123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.307123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.307123 (E_RNA) where: Base-Base interactions energy: -70.445 where: short stacking energy: -68.136 Base-Backbone interact. energy: -0.545 local terms energy: -88.316736 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -10.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -149.542329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.542329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.542329 (E_RNA) where: Base-Base interactions energy: -70.067 where: short stacking energy: -61.304 Base-Backbone interact. energy: 1.053 local terms energy: -80.528460 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -10.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -129.237529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.237529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.237529 (E_RNA) where: Base-Base interactions energy: -58.451 where: short stacking energy: -47.826 Base-Backbone interact. energy: -0.398 local terms energy: -70.388613 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -11.185 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: 1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -135.379972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.379972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.379972 (E_RNA) where: Base-Base interactions energy: -58.452 where: short stacking energy: -59.773 Base-Backbone interact. energy: 1.013 local terms energy: -77.941855 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -6.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -131.329144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.329144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.329144 (E_RNA) where: Base-Base interactions energy: -54.559 where: short stacking energy: -52.601 Base-Backbone interact. energy: 2.430 local terms energy: -79.200459 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -7.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -260.899625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.899625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.899625 (E_RNA) where: Base-Base interactions energy: -143.016 where: short stacking energy: -115.013 Base-Backbone interact. energy: -1.300 local terms energy: -116.583659 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -229.382871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.382871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.382871 (E_RNA) where: Base-Base interactions energy: -120.805 where: short stacking energy: -107.986 Base-Backbone interact. energy: -1.102 local terms energy: -107.475097 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -190.230103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.230103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.230103 (E_RNA) where: Base-Base interactions energy: -90.902 where: short stacking energy: -84.215 Base-Backbone interact. energy: -0.014 local terms energy: -99.313918 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -199.164245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.164245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.164245 (E_RNA) where: Base-Base interactions energy: -96.849 where: short stacking energy: -96.849 Base-Backbone interact. energy: -0.011 local terms energy: -102.304810 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -24.003 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: 240 Temperature: 1.100000 Total energy: -177.197733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.197733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.197733 (E_RNA) where: Base-Base interactions energy: -84.175 where: short stacking energy: -81.830 Base-Backbone interact. energy: -0.154 local terms energy: -92.868543 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -19.678 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: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -149.431135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.431135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.431135 (E_RNA) where: Base-Base interactions energy: -61.456 where: short stacking energy: -59.552 Base-Backbone interact. energy: -0.404 local terms energy: -87.571045 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -4.721 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: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -151.950126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.950126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.950126 (E_RNA) where: Base-Base interactions energy: -63.989 where: short stacking energy: -60.869 Base-Backbone interact. energy: -0.599 local terms energy: -87.362206 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -13.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -123.943858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.943858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.943858 (E_RNA) where: Base-Base interactions energy: -53.462 where: short stacking energy: -47.813 Base-Backbone interact. energy: -0.249 local terms energy: -70.233554 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -2.288 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: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -137.915298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.915298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.915298 (E_RNA) where: Base-Base interactions energy: -63.106 where: short stacking energy: -60.998 Base-Backbone interact. energy: 0.507 local terms energy: -75.316314 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -11.579 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: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -120.245581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.245581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.245581 (E_RNA) where: Base-Base interactions energy: -55.613 where: short stacking energy: -54.811 Base-Backbone interact. energy: 1.269 local terms energy: -65.901598 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -10.375 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: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -247.617615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.617615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.617615 (E_RNA) where: Base-Base interactions energy: -135.741 where: short stacking energy: -118.724 Base-Backbone interact. energy: 0.044 local terms energy: -111.920763 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -30.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -217.392400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.392400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.392400 (E_RNA) where: Base-Base interactions energy: -108.864 where: short stacking energy: -104.032 Base-Backbone interact. energy: -0.347 local terms energy: -108.180927 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -23.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -224.219019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.219019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.219019 (E_RNA) where: Base-Base interactions energy: -118.743 where: short stacking energy: -97.098 Base-Backbone interact. energy: -1.320 local terms energy: -104.156827 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -22.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -196.866296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.866296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.866296 (E_RNA) where: Base-Base interactions energy: -102.214 where: short stacking energy: -102.214 Base-Backbone interact. energy: -0.078 local terms energy: -94.574744 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -175.748738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.748738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.748738 (E_RNA) where: Base-Base interactions energy: -83.770 where: short stacking energy: -83.770 Base-Backbone interact. energy: -1.034 local terms energy: -90.945282 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -151.095974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.095974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.095974 (E_RNA) where: Base-Base interactions energy: -65.108 where: short stacking energy: -65.808 Base-Backbone interact. energy: -0.149 local terms energy: -85.838316 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -11.853 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: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -142.840021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.840021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.840021 (E_RNA) where: Base-Base interactions energy: -67.737 where: short stacking energy: -66.226 Base-Backbone interact. energy: -0.173 local terms energy: -74.930386 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -136.868947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.868947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.868947 (E_RNA) where: Base-Base interactions energy: -62.222 where: short stacking energy: -60.618 Base-Backbone interact. energy: -0.174 local terms energy: -74.472687 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -10.989 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: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -140.556072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.556072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.556072 (E_RNA) where: Base-Base interactions energy: -59.180 where: short stacking energy: -57.611 Base-Backbone interact. energy: -0.381 local terms energy: -80.994709 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -8.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -128.043962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.043962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.043962 (E_RNA) where: Base-Base interactions energy: -48.701 where: short stacking energy: -48.701 Base-Backbone interact. energy: 0.496 local terms energy: -79.838755 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -249.408354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.408354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.408354 (E_RNA) where: Base-Base interactions energy: -133.992 where: short stacking energy: -108.768 Base-Backbone interact. energy: -1.724 local terms energy: -113.692839 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -29.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -205.731061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.731061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.731061 (E_RNA) where: Base-Base interactions energy: -100.112 where: short stacking energy: -90.711 Base-Backbone interact. energy: -0.703 local terms energy: -104.915361 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -197.711536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.711536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.711536 (E_RNA) where: Base-Base interactions energy: -95.504 where: short stacking energy: -95.504 Base-Backbone interact. energy: 1.147 local terms energy: -103.354027 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -18.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -180.677881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.677881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.677881 (E_RNA) where: Base-Base interactions energy: -90.749 where: short stacking energy: -78.968 Base-Backbone interact. energy: -0.484 local terms energy: -89.444208 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -13.856 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: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -171.348327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.348327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.348327 (E_RNA) where: Base-Base interactions energy: -81.714 where: short stacking energy: -70.768 Base-Backbone interact. energy: -1.097 local terms energy: -88.536869 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -13.871 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: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -171.765526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.765526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.765526 (E_RNA) where: Base-Base interactions energy: -75.187 where: short stacking energy: -73.823 Base-Backbone interact. energy: -0.354 local terms energy: -96.224084 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -16.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -138.643310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.643310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.643310 (E_RNA) where: Base-Base interactions energy: -56.819 where: short stacking energy: -57.995 Base-Backbone interact. energy: -0.916 local terms energy: -80.908543 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -6.451 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: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -131.584178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.584178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.584178 (E_RNA) where: Base-Base interactions energy: -56.445 where: short stacking energy: -55.803 Base-Backbone interact. energy: -0.064 local terms energy: -75.075033 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -10.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -124.982904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.982904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.982904 (E_RNA) where: Base-Base interactions energy: -43.931 where: short stacking energy: -43.931 Base-Backbone interact. energy: -0.022 local terms energy: -81.030045 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: 0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -108.021302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.021302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.021302 (E_RNA) where: Base-Base interactions energy: -44.058 where: short stacking energy: -42.863 Base-Backbone interact. energy: -0.721 local terms energy: -63.242822 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -7.128 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: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -262.286287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.286287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.286287 (E_RNA) where: Base-Base interactions energy: -141.756 where: short stacking energy: -115.570 Base-Backbone interact. energy: -0.153 local terms energy: -120.376377 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -207.298507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.298507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.298507 (E_RNA) where: Base-Base interactions energy: -105.882 where: short stacking energy: -104.501 Base-Backbone interact. energy: -0.107 local terms energy: -101.309939 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -214.594198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.594198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.594198 (E_RNA) where: Base-Base interactions energy: -112.021 where: short stacking energy: -108.351 Base-Backbone interact. energy: -0.065 local terms energy: -102.508778 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -192.205872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.205872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.205872 (E_RNA) where: Base-Base interactions energy: -92.690 where: short stacking energy: -88.291 Base-Backbone interact. energy: -1.700 local terms energy: -97.816100 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -160.398222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.398222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.398222 (E_RNA) where: Base-Base interactions energy: -80.053 where: short stacking energy: -72.662 Base-Backbone interact. energy: 0.815 local terms energy: -81.160617 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -7.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -152.270839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.270839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.270839 (E_RNA) where: Base-Base interactions energy: -78.774 where: short stacking energy: -75.705 Base-Backbone interact. energy: 0.772 local terms energy: -74.269240 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -13.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -135.267251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.267251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.267251 (E_RNA) where: Base-Base interactions energy: -62.460 where: short stacking energy: -58.334 Base-Backbone interact. energy: 0.465 local terms energy: -73.271920 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -11.482 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: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -149.830226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.830226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.830226 (E_RNA) where: Base-Base interactions energy: -64.226 where: short stacking energy: -65.143 Base-Backbone interact. energy: -0.396 local terms energy: -85.208187 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -9.990 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: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -135.181809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.181809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.181809 (E_RNA) where: Base-Base interactions energy: -52.710 where: short stacking energy: -52.593 Base-Backbone interact. energy: -0.225 local terms energy: -82.246958 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -6.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -129.037016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.037016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.037016 (E_RNA) where: Base-Base interactions energy: -49.958 where: short stacking energy: -49.958 Base-Backbone interact. energy: -0.547 local terms energy: -78.532154 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -249.135513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.135513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.135513 (E_RNA) where: Base-Base interactions energy: -136.870 where: short stacking energy: -117.228 Base-Backbone interact. energy: -2.074 local terms energy: -110.192115 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -204.391143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.391143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.391143 (E_RNA) where: Base-Base interactions energy: -110.636 where: short stacking energy: -101.409 Base-Backbone interact. energy: -0.141 local terms energy: -93.613715 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -199.841261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.841261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.841261 (E_RNA) where: Base-Base interactions energy: -97.974 where: short stacking energy: -94.244 Base-Backbone interact. energy: -0.009 local terms energy: -101.857669 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -17.269 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: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -178.820317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.820317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.820317 (E_RNA) where: Base-Base interactions energy: -95.898 where: short stacking energy: -91.035 Base-Backbone interact. energy: -0.194 local terms energy: -82.728480 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -189.956169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.956169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.956169 (E_RNA) where: Base-Base interactions energy: -95.002 where: short stacking energy: -94.781 Base-Backbone interact. energy: -0.119 local terms energy: -94.834594 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -16.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -156.304304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.304304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.304304 (E_RNA) where: Base-Base interactions energy: -70.390 where: short stacking energy: -69.601 Base-Backbone interact. energy: -0.227 local terms energy: -85.687124 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -18.584 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: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -136.421144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.421144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.421144 (E_RNA) where: Base-Base interactions energy: -50.080 where: short stacking energy: -48.800 Base-Backbone interact. energy: -0.367 local terms energy: -85.974310 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -152.879055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.879055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.879055 (E_RNA) where: Base-Base interactions energy: -68.254 where: short stacking energy: -66.300 Base-Backbone interact. energy: -0.291 local terms energy: -84.334590 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -11.255 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: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -142.266802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.266802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.266802 (E_RNA) where: Base-Base interactions energy: -72.518 where: short stacking energy: -72.518 Base-Backbone interact. energy: -0.131 local terms energy: -69.617951 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -12.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -120.037908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.037908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.037908 (E_RNA) where: Base-Base interactions energy: -44.587 where: short stacking energy: -44.587 Base-Backbone interact. energy: -0.258 local terms energy: -75.192895 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -6.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -267.617551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.617551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.617551 (E_RNA) where: Base-Base interactions energy: -151.726 where: short stacking energy: -123.265 Base-Backbone interact. energy: -1.700 local terms energy: -114.192063 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -242.865827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.865827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.865827 (E_RNA) where: Base-Base interactions energy: -126.774 where: short stacking energy: -126.774 Base-Backbone interact. energy: -0.007 local terms energy: -116.084364 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -200.520781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.520781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.520781 (E_RNA) where: Base-Base interactions energy: -104.226 where: short stacking energy: -102.123 Base-Backbone interact. energy: -0.037 local terms energy: -96.256864 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -22.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -180.679762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.679762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.679762 (E_RNA) where: Base-Base interactions energy: -92.591 where: short stacking energy: -88.066 Base-Backbone interact. energy: -0.475 local terms energy: -87.613460 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -11.856 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: 245 Temperature: 1.100000 Total energy: -161.898650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.898650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.898650 (E_RNA) where: Base-Base interactions energy: -86.468 where: short stacking energy: -85.091 Base-Backbone interact. energy: 5.571 local terms energy: -81.001832 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -12.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -165.685308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.685308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.685308 (E_RNA) where: Base-Base interactions energy: -76.375 where: short stacking energy: -76.375 Base-Backbone interact. energy: -0.068 local terms energy: -89.242205 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -133.589145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.589145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.589145 (E_RNA) where: Base-Base interactions energy: -60.728 where: short stacking energy: -56.640 Base-Backbone interact. energy: 0.134 local terms energy: -72.995310 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -8.512 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: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -113.104186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.104186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.104186 (E_RNA) where: Base-Base interactions energy: -51.482 where: short stacking energy: -49.785 Base-Backbone interact. energy: 1.744 local terms energy: -63.366921 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -2.230 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: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -122.392300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.392300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.392300 (E_RNA) where: Base-Base interactions energy: -56.102 where: short stacking energy: -56.102 Base-Backbone interact. energy: -0.150 local terms energy: -66.140176 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -12.655 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -3.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -118.324401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.324401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.324401 (E_RNA) where: Base-Base interactions energy: -53.359 where: short stacking energy: -53.149 Base-Backbone interact. energy: -0.143 local terms energy: -64.822240 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -2.339 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: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -261.810254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.810254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.810254 (E_RNA) where: Base-Base interactions energy: -149.214 where: short stacking energy: -121.114 Base-Backbone interact. energy: -1.510 local terms energy: -111.085982 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -215.601888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.601888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.601888 (E_RNA) where: Base-Base interactions energy: -105.181 where: short stacking energy: -105.181 Base-Backbone interact. energy: -0.034 local terms energy: -110.386464 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -188.238974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.238974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.238974 (E_RNA) where: Base-Base interactions energy: -89.795 where: short stacking energy: -88.001 Base-Backbone interact. energy: -0.220 local terms energy: -98.224591 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -175.646169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.646169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.646169 (E_RNA) where: Base-Base interactions energy: -79.235 where: short stacking energy: -79.235 Base-Backbone interact. energy: -0.005 local terms energy: -96.406586 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -15.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -169.845957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.845957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.845957 (E_RNA) where: Base-Base interactions energy: -77.392 where: short stacking energy: -77.073 Base-Backbone interact. energy: -0.107 local terms energy: -92.346855 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -148.127969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.127969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.127969 (E_RNA) where: Base-Base interactions energy: -68.483 where: short stacking energy: -64.991 Base-Backbone interact. energy: -0.083 local terms energy: -79.561862 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -9.119 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: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -154.564892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.564892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.564892 (E_RNA) where: Base-Base interactions energy: -72.976 where: short stacking energy: -72.976 Base-Backbone interact. energy: -0.290 local terms energy: -81.298203 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -9.337 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -176.102112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.102112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.102112 (E_RNA) where: Base-Base interactions energy: -82.996 where: short stacking energy: -82.996 Base-Backbone interact. energy: -0.124 local terms energy: -92.981951 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -16.852 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: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -139.560005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.560005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.560005 (E_RNA) where: Base-Base interactions energy: -62.981 where: short stacking energy: -59.258 Base-Backbone interact. energy: -0.386 local terms energy: -76.193111 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -8.138 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: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -123.966637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.966637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.966637 (E_RNA) where: Base-Base interactions energy: -58.530 where: short stacking energy: -58.156 Base-Backbone interact. energy: 0.150 local terms energy: -65.587006 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -6.449 tors. eta vs tors. theta energy: -2.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -270.967903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.967903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.967903 (E_RNA) where: Base-Base interactions energy: -150.786 where: short stacking energy: -122.283 Base-Backbone interact. energy: -0.667 local terms energy: -119.514140 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -210.399995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.399995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.399995 (E_RNA) where: Base-Base interactions energy: -103.325 where: short stacking energy: -103.325 Base-Backbone interact. energy: 0.644 local terms energy: -107.719475 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -187.382195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.382195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.382195 (E_RNA) where: Base-Base interactions energy: -93.906 where: short stacking energy: -87.019 Base-Backbone interact. energy: -0.064 local terms energy: -93.411771 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -16.333 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: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -179.318660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.318660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.318660 (E_RNA) where: Base-Base interactions energy: -81.614 where: short stacking energy: -78.526 Base-Backbone interact. energy: 0.278 local terms energy: -97.982784 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -14.985 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: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -173.518187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.518187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.518187 (E_RNA) where: Base-Base interactions energy: -75.886 where: short stacking energy: -75.429 Base-Backbone interact. energy: 0.604 local terms energy: -98.235947 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -15.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -173.727043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.727043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.727043 (E_RNA) where: Base-Base interactions energy: -82.984 where: short stacking energy: -82.984 Base-Backbone interact. energy: -0.177 local terms energy: -90.566033 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -137.246632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.246632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.246632 (E_RNA) where: Base-Base interactions energy: -55.412 where: short stacking energy: -54.364 Base-Backbone interact. energy: -0.426 local terms energy: -81.408694 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -7.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -146.406313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.406313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.406313 (E_RNA) where: Base-Base interactions energy: -65.055 where: short stacking energy: -61.486 Base-Backbone interact. energy: -0.307 local terms energy: -81.044530 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -7.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -114.146498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.146498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.146498 (E_RNA) where: Base-Base interactions energy: -40.921 where: short stacking energy: -40.921 Base-Backbone interact. energy: -0.503 local terms energy: -72.722721 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: 0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -107.586507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.586507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.586507 (E_RNA) where: Base-Base interactions energy: -38.185 where: short stacking energy: -35.837 Base-Backbone interact. energy: -0.466 local terms energy: -68.935648 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: 2.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -225.067939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.067939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.067939 (E_RNA) where: Base-Base interactions energy: -109.352 where: short stacking energy: -109.352 Base-Backbone interact. energy: -0.070 local terms energy: -115.646111 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -31.305 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: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -253.537530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.537530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.537530 (E_RNA) where: Base-Base interactions energy: -134.303 where: short stacking energy: -113.539 Base-Backbone interact. energy: -0.944 local terms energy: -118.290596 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -175.587632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.587632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.587632 (E_RNA) where: Base-Base interactions energy: -81.738 where: short stacking energy: -79.257 Base-Backbone interact. energy: -0.118 local terms energy: -93.731395 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -16.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -176.789743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.789743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.789743 (E_RNA) where: Base-Base interactions energy: -76.569 where: short stacking energy: -76.569 Base-Backbone interact. energy: -0.137 local terms energy: -100.084557 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -16.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -185.346526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.346526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.346526 (E_RNA) where: Base-Base interactions energy: -94.405 where: short stacking energy: -94.405 Base-Backbone interact. energy: 0.880 local terms energy: -91.821748 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -167.713215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.713215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.713215 (E_RNA) where: Base-Base interactions energy: -84.001 where: short stacking energy: -71.308 Base-Backbone interact. energy: 0.322 local terms energy: -84.034250 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -12.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -141.923062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.923062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.923062 (E_RNA) where: Base-Base interactions energy: -58.238 where: short stacking energy: -55.683 Base-Backbone interact. energy: -1.419 local terms energy: -82.265926 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -9.724 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: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -139.761461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.761461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.761461 (E_RNA) where: Base-Base interactions energy: -68.580 where: short stacking energy: -68.580 Base-Backbone interact. energy: -0.240 local terms energy: -70.940927 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -9.598 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: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -131.274831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.274831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.274831 (E_RNA) where: Base-Base interactions energy: -52.798 where: short stacking energy: -51.942 Base-Backbone interact. energy: -0.447 local terms energy: -78.029464 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -10.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -110.427895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.427895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.427895 (E_RNA) where: Base-Base interactions energy: -44.273 where: short stacking energy: -39.820 Base-Backbone interact. energy: -0.322 local terms energy: -65.833221 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -10.774 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -222.004327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.004327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.004327 (E_RNA) where: Base-Base interactions energy: -108.062 where: short stacking energy: -108.062 Base-Backbone interact. energy: -0.165 local terms energy: -113.777842 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -230.290586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.290586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.290586 (E_RNA) where: Base-Base interactions energy: -120.908 where: short stacking energy: -101.146 Base-Backbone interact. energy: -0.832 local terms energy: -108.551205 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -25.965 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: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -189.106541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.106541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.106541 (E_RNA) where: Base-Base interactions energy: -87.114 where: short stacking energy: -83.391 Base-Backbone interact. energy: 0.087 local terms energy: -102.079837 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -180.380431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.380431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.380431 (E_RNA) where: Base-Base interactions energy: -80.087 where: short stacking energy: -78.112 Base-Backbone interact. energy: -0.113 local terms energy: -100.180559 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -158.608005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.608005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.608005 (E_RNA) where: Base-Base interactions energy: -66.591 where: short stacking energy: -61.988 Base-Backbone interact. energy: -0.204 local terms energy: -91.812078 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -13.883 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: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -163.300265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.300265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.300265 (E_RNA) where: Base-Base interactions energy: -74.854 where: short stacking energy: -74.462 Base-Backbone interact. energy: -0.332 local terms energy: -88.114473 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -10.783 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: 249 Temperature: 1.200000 Total energy: -141.136717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.136717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.136717 (E_RNA) where: Base-Base interactions energy: -63.049 where: short stacking energy: -53.342 Base-Backbone interact. energy: -0.405 local terms energy: -77.682502 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -7.374 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: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -128.395590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.395590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.395590 (E_RNA) where: Base-Base interactions energy: -57.097 where: short stacking energy: -56.817 Base-Backbone interact. energy: -0.860 local terms energy: -70.439123 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -4.480 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: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -129.378498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.378498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.378498 (E_RNA) where: Base-Base interactions energy: -60.818 where: short stacking energy: -58.875 Base-Backbone interact. energy: -0.203 local terms energy: -68.357804 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -12.208 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -9.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -110.891347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.891347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.891347 (E_RNA) where: Base-Base interactions energy: -47.561 where: short stacking energy: -47.561 Base-Backbone interact. energy: -0.090 local terms energy: -63.240146 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -5.586 tors. eta vs tors. theta energy: -4.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -242.431788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.431788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.431788 (E_RNA) where: Base-Base interactions energy: -119.624 where: short stacking energy: -119.624 Base-Backbone interact. energy: -0.021 local terms energy: -122.787729 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -221.766927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.766927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.766927 (E_RNA) where: Base-Base interactions energy: -123.182 where: short stacking energy: -108.135 Base-Backbone interact. energy: -2.236 local terms energy: -96.348567 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -17.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -188.492121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.492121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.492121 (E_RNA) where: Base-Base interactions energy: -95.287 where: short stacking energy: -84.203 Base-Backbone interact. energy: -0.085 local terms energy: -93.120458 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -177.402158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.402158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.402158 (E_RNA) where: Base-Base interactions energy: -88.715 where: short stacking energy: -88.715 Base-Backbone interact. energy: -0.216 local terms energy: -88.471200 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -14.083 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: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -192.548054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.548054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.548054 (E_RNA) where: Base-Base interactions energy: -93.399 where: short stacking energy: -93.399 Base-Backbone interact. energy: 4.277 local terms energy: -103.426199 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -23.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -153.973176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.973176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.973176 (E_RNA) where: Base-Base interactions energy: -67.390 where: short stacking energy: -65.777 Base-Backbone interact. energy: -1.044 local terms energy: -85.539024 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -150.864147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.864147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.864147 (E_RNA) where: Base-Base interactions energy: -74.614 where: short stacking energy: -72.481 Base-Backbone interact. energy: -0.222 local terms energy: -76.027961 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -15.085 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: 250 Temperature: 1.250000 Total energy: -153.688448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.688448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.688448 (E_RNA) where: Base-Base interactions energy: -67.699 where: short stacking energy: -66.232 Base-Backbone interact. energy: -0.016 local terms energy: -85.972700 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -124.032358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.032358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.032358 (E_RNA) where: Base-Base interactions energy: -59.272 where: short stacking energy: -58.641 Base-Backbone interact. energy: 1.129 local terms energy: -65.889779 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -8.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -122.894472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.894472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.894472 (E_RNA) where: Base-Base interactions energy: -52.064 where: short stacking energy: -47.317 Base-Backbone interact. energy: -1.379 local terms energy: -69.451024 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -12.060 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: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -223.234737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.234737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.234737 (E_RNA) where: Base-Base interactions energy: -109.529 where: short stacking energy: -109.529 Base-Backbone interact. energy: -0.074 local terms energy: -113.631547 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -262.108004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.108004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.108004 (E_RNA) where: Base-Base interactions energy: -161.336 where: short stacking energy: -113.567 Base-Backbone interact. energy: -1.104 local terms energy: -99.667277 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -23.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -196.195060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.195060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.195060 (E_RNA) where: Base-Base interactions energy: -97.353 where: short stacking energy: -97.353 Base-Backbone interact. energy: 0.464 local terms energy: -99.306416 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -18.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -184.028925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.028925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.028925 (E_RNA) where: Base-Base interactions energy: -90.549 where: short stacking energy: -88.675 Base-Backbone interact. energy: -0.092 local terms energy: -93.387859 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -17.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -164.837136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.837136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.837136 (E_RNA) where: Base-Base interactions energy: -76.545 where: short stacking energy: -73.200 Base-Backbone interact. energy: -0.090 local terms energy: -88.202857 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -12.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -165.170010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.170010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.170010 (E_RNA) where: Base-Base interactions energy: -79.960 where: short stacking energy: -79.239 Base-Backbone interact. energy: -0.022 local terms energy: -85.188404 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -4.879 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -144.043664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.043664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.043664 (E_RNA) where: Base-Base interactions energy: -67.686 where: short stacking energy: -67.099 Base-Backbone interact. energy: 0.870 local terms energy: -77.227051 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -8.556 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: 251 Temperature: 1.250000 Total energy: -140.590935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.590935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.590935 (E_RNA) where: Base-Base interactions energy: -64.188 where: short stacking energy: -64.188 Base-Backbone interact. energy: -0.039 local terms energy: -76.364282 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -117.600969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.600969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.600969 (E_RNA) where: Base-Base interactions energy: -46.651 where: short stacking energy: -44.930 Base-Backbone interact. energy: -0.166 local terms energy: -70.783790 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -121.108504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.108504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.108504 (E_RNA) where: Base-Base interactions energy: -48.422 where: short stacking energy: -46.198 Base-Backbone interact. energy: 0.186 local terms energy: -72.871720 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -6.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -280.038647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.038647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.038647 (E_RNA) where: Base-Base interactions energy: -168.162 where: short stacking energy: -100.795 Base-Backbone interact. energy: -1.366 local terms energy: -110.510668 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -219.175895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.175895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.175895 (E_RNA) where: Base-Base interactions energy: -113.046 where: short stacking energy: -113.046 Base-Backbone interact. energy: -0.002 local terms energy: -106.127330 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -181.752124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.752124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.752124 (E_RNA) where: Base-Base interactions energy: -85.414 where: short stacking energy: -84.568 Base-Backbone interact. energy: -0.044 local terms energy: -96.294633 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -15.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -171.564907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.564907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.564907 (E_RNA) where: Base-Base interactions energy: -81.633 where: short stacking energy: -76.269 Base-Backbone interact. energy: -0.299 local terms energy: -89.632151 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -14.024 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: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -166.362606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.362606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.362606 (E_RNA) where: Base-Base interactions energy: -79.438 where: short stacking energy: -78.814 Base-Backbone interact. energy: 4.412 local terms energy: -91.337033 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -19.208 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: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -149.623290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.623290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.623290 (E_RNA) where: Base-Base interactions energy: -67.837 where: short stacking energy: -66.384 Base-Backbone interact. energy: -0.164 local terms energy: -81.622916 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -154.538624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.538624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.538624 (E_RNA) where: Base-Base interactions energy: -72.230 where: short stacking energy: -72.230 Base-Backbone interact. energy: -1.501 local terms energy: -80.807835 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -151.482988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.482988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.482988 (E_RNA) where: Base-Base interactions energy: -69.576 where: short stacking energy: -69.576 Base-Backbone interact. energy: -0.042 local terms energy: -81.865131 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -12.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -125.796587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.796587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.796587 (E_RNA) where: Base-Base interactions energy: -58.282 where: short stacking energy: -51.172 Base-Backbone interact. energy: -1.111 local terms energy: -66.403747 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -5.061 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: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -116.858260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.858260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.858260 (E_RNA) where: Base-Base interactions energy: -56.013 where: short stacking energy: -52.819 Base-Backbone interact. energy: 0.701 local terms energy: -61.546411 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -5.877 flat angles P-C4'-P energy: -15.183 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: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -267.345508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.345508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.345508 (E_RNA) where: Base-Base interactions energy: -161.652 where: short stacking energy: -110.850 Base-Backbone interact. energy: -1.327 local terms energy: -104.366878 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -217.058392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.058392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.058392 (E_RNA) where: Base-Base interactions energy: -101.223 where: short stacking energy: -101.223 Base-Backbone interact. energy: -0.005 local terms energy: -115.829940 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -28.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -195.128851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.128851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.128851 (E_RNA) where: Base-Base interactions energy: -99.978 where: short stacking energy: -96.175 Base-Backbone interact. energy: -0.041 local terms energy: -95.110111 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -19.774 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: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -164.777269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.777269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.777269 (E_RNA) where: Base-Base interactions energy: -87.018 where: short stacking energy: -83.615 Base-Backbone interact. energy: -0.017 local terms energy: -77.742139 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -168.215389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.215389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.215389 (E_RNA) where: Base-Base interactions energy: -78.888 where: short stacking energy: -78.888 Base-Backbone interact. energy: -0.073 local terms energy: -89.254742 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -11.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -158.021840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.021840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.021840 (E_RNA) where: Base-Base interactions energy: -70.396 where: short stacking energy: -65.667 Base-Backbone interact. energy: -0.376 local terms energy: -87.249610 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -6.484 tors. eta vs tors. theta energy: -13.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -149.579096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.579096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.579096 (E_RNA) where: Base-Base interactions energy: -65.640 where: short stacking energy: -65.438 Base-Backbone interact. energy: -0.490 local terms energy: -83.449691 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -10.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -126.159329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.159329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.159329 (E_RNA) where: Base-Base interactions energy: -55.322 where: short stacking energy: -53.186 Base-Backbone interact. energy: -0.163 local terms energy: -70.674127 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -2.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -134.796147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.796147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.796147 (E_RNA) where: Base-Base interactions energy: -60.734 where: short stacking energy: -60.058 Base-Backbone interact. energy: 0.861 local terms energy: -74.923019 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -10.745 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -9.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -118.052532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.052532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.052532 (E_RNA) where: Base-Base interactions energy: -54.436 where: short stacking energy: -52.581 Base-Backbone interact. energy: -0.171 local terms energy: -63.444671 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -272.157089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.157089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.157089 (E_RNA) where: Base-Base interactions energy: -156.789 where: short stacking energy: -118.013 Base-Backbone interact. energy: -1.070 local terms energy: -114.297563 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -237.711958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.711958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.711958 (E_RNA) where: Base-Base interactions energy: -119.305 where: short stacking energy: -119.305 Base-Backbone interact. energy: -0.014 local terms energy: -118.393829 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -192.131603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.131603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.131603 (E_RNA) where: Base-Base interactions energy: -95.086 where: short stacking energy: -91.276 Base-Backbone interact. energy: -0.839 local terms energy: -96.206822 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -15.933 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: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -172.499647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.499647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.499647 (E_RNA) where: Base-Base interactions energy: -79.082 where: short stacking energy: -79.082 Base-Backbone interact. energy: -0.458 local terms energy: -92.959612 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -13.030 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: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -174.287126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.287126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.287126 (E_RNA) where: Base-Base interactions energy: -79.242 where: short stacking energy: -79.242 Base-Backbone interact. energy: -0.235 local terms energy: -94.810444 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -15.148 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: 254 Temperature: 1.150000 Total energy: -177.506424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.506424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.506424 (E_RNA) where: Base-Base interactions energy: -84.226 where: short stacking energy: -84.226 Base-Backbone interact. energy: 0.119 local terms energy: -93.399102 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -152.664568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.664568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.664568 (E_RNA) where: Base-Base interactions energy: -73.441 where: short stacking energy: -71.970 Base-Backbone interact. energy: 0.008 local terms energy: -79.232264 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -13.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -138.377591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.377591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.377591 (E_RNA) where: Base-Base interactions energy: -67.206 where: short stacking energy: -67.206 Base-Backbone interact. energy: -0.406 local terms energy: -70.765184 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -134.112969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.112969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.112969 (E_RNA) where: Base-Base interactions energy: -51.907 where: short stacking energy: -49.995 Base-Backbone interact. energy: -0.203 local terms energy: -82.002544 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -11.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -105.565392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.565392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.565392 (E_RNA) where: Base-Base interactions energy: -43.546 where: short stacking energy: -37.288 Base-Backbone interact. energy: -0.222 local terms energy: -61.797570 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -1.358 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: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -272.963209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.963209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.963209 (E_RNA) where: Base-Base interactions energy: -153.695 where: short stacking energy: -108.522 Base-Backbone interact. energy: -1.166 local terms energy: -118.102075 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -27.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -217.822757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.822757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.822757 (E_RNA) where: Base-Base interactions energy: -104.941 where: short stacking energy: -104.941 Base-Backbone interact. energy: -0.050 local terms energy: -112.831447 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -184.044591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.044591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.044591 (E_RNA) where: Base-Base interactions energy: -83.109 where: short stacking energy: -79.311 Base-Backbone interact. energy: -0.292 local terms energy: -100.643737 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -187.432611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.432611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.432611 (E_RNA) where: Base-Base interactions energy: -86.312 where: short stacking energy: -83.847 Base-Backbone interact. energy: -0.095 local terms energy: -101.025602 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -16.668 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: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -179.584126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.584126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.584126 (E_RNA) where: Base-Base interactions energy: -84.221 where: short stacking energy: -80.777 Base-Backbone interact. energy: -0.087 local terms energy: -95.276587 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -16.243 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: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -153.224344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.224344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.224344 (E_RNA) where: Base-Base interactions energy: -73.359 where: short stacking energy: -61.829 Base-Backbone interact. energy: 1.367 local terms energy: -81.233061 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -12.614 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: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -143.135550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.135550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.135550 (E_RNA) where: Base-Base interactions energy: -60.832 where: short stacking energy: -60.832 Base-Backbone interact. energy: -0.247 local terms energy: -82.056314 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -9.236 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: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -137.192170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.192170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.192170 (E_RNA) where: Base-Base interactions energy: -62.974 where: short stacking energy: -62.974 Base-Backbone interact. energy: 3.071 local terms energy: -77.289173 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -12.549 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: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -128.736678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.736678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.736678 (E_RNA) where: Base-Base interactions energy: -52.858 where: short stacking energy: -45.418 Base-Backbone interact. energy: -0.997 local terms energy: -74.881874 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -108.602943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.602943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.602943 (E_RNA) where: Base-Base interactions energy: -40.549 where: short stacking energy: -40.549 Base-Backbone interact. energy: 3.378 local terms energy: -71.432321 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -1.486 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: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -253.767347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.767347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.767347 (E_RNA) where: Base-Base interactions energy: -147.659 where: short stacking energy: -103.058 Base-Backbone interact. energy: -0.825 local terms energy: -105.283119 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -24.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -216.804384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.804384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.804384 (E_RNA) where: Base-Base interactions energy: -104.278 where: short stacking energy: -104.278 Base-Backbone interact. energy: -0.474 local terms energy: -112.052149 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -195.201737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.201737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.201737 (E_RNA) where: Base-Base interactions energy: -97.437 where: short stacking energy: -95.027 Base-Backbone interact. energy: -0.069 local terms energy: -97.696240 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -16.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -179.016173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.016173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.016173 (E_RNA) where: Base-Base interactions energy: -85.888 where: short stacking energy: -85.589 Base-Backbone interact. energy: -1.832 local terms energy: -91.295967 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -13.645 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: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -172.983418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.983418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.983418 (E_RNA) where: Base-Base interactions energy: -80.951 where: short stacking energy: -79.617 Base-Backbone interact. energy: -0.230 local terms energy: -91.802677 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -160.129819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.129819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.129819 (E_RNA) where: Base-Base interactions energy: -73.831 where: short stacking energy: -73.831 Base-Backbone interact. energy: -0.224 local terms energy: -86.075101 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -12.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -135.354506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.354506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.354506 (E_RNA) where: Base-Base interactions energy: -60.043 where: short stacking energy: -57.101 Base-Backbone interact. energy: -0.116 local terms energy: -75.195374 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -5.883 tors. eta vs tors. theta energy: -4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -137.550618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.550618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.550618 (E_RNA) where: Base-Base interactions energy: -64.166 where: short stacking energy: -64.766 Base-Backbone interact. energy: 2.467 local terms energy: -75.851331 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -9.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -117.565515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.565515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.565515 (E_RNA) where: Base-Base interactions energy: -46.795 where: short stacking energy: -43.284 Base-Backbone interact. energy: -0.097 local terms energy: -70.673906 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -7.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -117.955209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.955209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.955209 (E_RNA) where: Base-Base interactions energy: -55.335 where: short stacking energy: -54.981 Base-Backbone interact. energy: -0.246 local terms energy: -62.374678 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -255.686087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.686087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.686087 (E_RNA) where: Base-Base interactions energy: -145.155 where: short stacking energy: -106.299 Base-Backbone interact. energy: 0.339 local terms energy: -110.870764 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -211.631728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.631728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.631728 (E_RNA) where: Base-Base interactions energy: -102.859 where: short stacking energy: -96.197 Base-Backbone interact. energy: -0.062 local terms energy: -108.710115 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -23.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -205.725150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.725150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.725150 (E_RNA) where: Base-Base interactions energy: -101.445 where: short stacking energy: -101.445 Base-Backbone interact. energy: -1.189 local terms energy: -103.090895 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -175.226377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.226377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.226377 (E_RNA) where: Base-Base interactions energy: -80.654 where: short stacking energy: -79.721 Base-Backbone interact. energy: -0.057 local terms energy: -94.514953 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -16.733 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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -183.222728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.222728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.222728 (E_RNA) where: Base-Base interactions energy: -86.256 where: short stacking energy: -86.975 Base-Backbone interact. energy: 0.975 local terms energy: -97.941827 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -22.620 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: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -169.323060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.323060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.323060 (E_RNA) where: Base-Base interactions energy: -79.088 where: short stacking energy: -77.592 Base-Backbone interact. energy: -0.274 local terms energy: -89.960882 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -164.000645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.000645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.000645 (E_RNA) where: Base-Base interactions energy: -80.536 where: short stacking energy: -77.267 Base-Backbone interact. energy: -0.318 local terms energy: -83.145727 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -12.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -135.161644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.161644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.161644 (E_RNA) where: Base-Base interactions energy: -48.873 where: short stacking energy: -42.090 Base-Backbone interact. energy: -0.687 local terms energy: -85.601974 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -12.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -131.771540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.771540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.771540 (E_RNA) where: Base-Base interactions energy: -55.553 where: short stacking energy: -55.553 Base-Backbone interact. energy: -0.217 local terms energy: -76.001236 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -6.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -131.492755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.492755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.492755 (E_RNA) where: Base-Base interactions energy: -51.758 where: short stacking energy: -49.772 Base-Backbone interact. energy: -0.155 local terms energy: -79.579744 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -269.230103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.230103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.230103 (E_RNA) where: Base-Base interactions energy: -173.512 where: short stacking energy: -111.780 Base-Backbone interact. energy: -1.989 local terms energy: -93.729045 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -205.679480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.679480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.679480 (E_RNA) where: Base-Base interactions energy: -104.289 where: short stacking energy: -95.671 Base-Backbone interact. energy: -0.788 local terms energy: -100.602152 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -208.642685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.642685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.642685 (E_RNA) where: Base-Base interactions energy: -111.953 where: short stacking energy: -108.185 Base-Backbone interact. energy: -0.371 local terms energy: -96.319146 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -23.273 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: 258 Temperature: 1.050000 Total energy: -184.097068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.097068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.097068 (E_RNA) where: Base-Base interactions energy: -86.662 where: short stacking energy: -86.662 Base-Backbone interact. energy: -0.221 local terms energy: -97.214720 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -165.100690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.100690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.100690 (E_RNA) where: Base-Base interactions energy: -84.273 where: short stacking energy: -82.314 Base-Backbone interact. energy: -0.183 local terms energy: -80.644384 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -13.351 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: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -151.828682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.828682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.828682 (E_RNA) where: Base-Base interactions energy: -63.685 where: short stacking energy: -59.886 Base-Backbone interact. energy: -0.253 local terms energy: -87.890846 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -18.256 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: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -154.174249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.174249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.174249 (E_RNA) where: Base-Base interactions energy: -65.456 where: short stacking energy: -65.030 Base-Backbone interact. energy: 0.280 local terms energy: -88.998284 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -14.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -133.011469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.011469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.011469 (E_RNA) where: Base-Base interactions energy: -65.722 where: short stacking energy: -64.340 Base-Backbone interact. energy: 1.708 local terms energy: -68.997521 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -8.852 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: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -134.300054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.300054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.300054 (E_RNA) where: Base-Base interactions energy: -49.865 where: short stacking energy: -49.567 Base-Backbone interact. energy: -0.118 local terms energy: -84.316475 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -10.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -122.654650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.654650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.654650 (E_RNA) where: Base-Base interactions energy: -43.940 where: short stacking energy: -43.940 Base-Backbone interact. energy: -0.123 local terms energy: -78.592167 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -3.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -267.207051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.207051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.207051 (E_RNA) where: Base-Base interactions energy: -156.471 where: short stacking energy: -114.381 Base-Backbone interact. energy: -0.869 local terms energy: -109.866779 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -23.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -193.488591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.488591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.488591 (E_RNA) where: Base-Base interactions energy: -94.201 where: short stacking energy: -94.201 Base-Backbone interact. energy: -0.082 local terms energy: -99.205004 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -17.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -198.787667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.787667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.787667 (E_RNA) where: Base-Base interactions energy: -102.770 where: short stacking energy: -102.770 Base-Backbone interact. energy: -1.007 local terms energy: -95.010474 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -190.526695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.526695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.526695 (E_RNA) where: Base-Base interactions energy: -91.135 where: short stacking energy: -91.135 Base-Backbone interact. energy: -0.855 local terms energy: -98.536434 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -168.470314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.470314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.470314 (E_RNA) where: Base-Base interactions energy: -82.113 where: short stacking energy: -80.283 Base-Backbone interact. energy: -0.781 local terms energy: -85.576538 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -12.991 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: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -157.875280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.875280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.875280 (E_RNA) where: Base-Base interactions energy: -67.879 where: short stacking energy: -65.853 Base-Backbone interact. energy: -0.140 local terms energy: -89.856088 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -11.184 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: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -140.477748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.477748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.477748 (E_RNA) where: Base-Base interactions energy: -65.295 where: short stacking energy: -65.295 Base-Backbone interact. energy: -0.055 local terms energy: -75.128293 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -12.754 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: 259 Temperature: 1.250000 Total energy: -138.936476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.936476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.936476 (E_RNA) where: Base-Base interactions energy: -69.714 where: short stacking energy: -69.714 Base-Backbone interact. energy: -0.085 local terms energy: -69.137643 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -11.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -122.342320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.342320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.342320 (E_RNA) where: Base-Base interactions energy: -57.772 where: short stacking energy: -44.386 Base-Backbone interact. energy: -0.847 local terms energy: -63.722774 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -10.620 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -114.739255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.739255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.739255 (E_RNA) where: Base-Base interactions energy: -52.723 where: short stacking energy: -51.419 Base-Backbone interact. energy: -0.297 local terms energy: -61.719890 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -2.285 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: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -221.838943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.838943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.838943 (E_RNA) where: Base-Base interactions energy: -105.440 where: short stacking energy: -103.184 Base-Backbone interact. energy: -0.008 local terms energy: -116.391149 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -241.180422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.180422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.180422 (E_RNA) where: Base-Base interactions energy: -129.373 where: short stacking energy: -100.077 Base-Backbone interact. energy: 0.531 local terms energy: -112.338568 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -27.762 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: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -192.025527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.025527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.025527 (E_RNA) where: Base-Base interactions energy: -91.168 where: short stacking energy: -91.168 Base-Backbone interact. energy: 0.128 local terms energy: -100.985812 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -180.036931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.036931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.036931 (E_RNA) where: Base-Base interactions energy: -91.202 where: short stacking energy: -85.286 Base-Backbone interact. energy: -0.591 local terms energy: -88.243849 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -15.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -198.592565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.592565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.592565 (E_RNA) where: Base-Base interactions energy: -100.868 where: short stacking energy: -100.868 Base-Backbone interact. energy: -0.069 local terms energy: -97.655628 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -23.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -139.366502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.366502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.366502 (E_RNA) where: Base-Base interactions energy: -59.295 where: short stacking energy: -53.620 Base-Backbone interact. energy: -0.406 local terms energy: -79.665623 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -134.103862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.103862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.103862 (E_RNA) where: Base-Base interactions energy: -66.379 where: short stacking energy: -66.379 Base-Backbone interact. energy: -0.073 local terms energy: -67.651367 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -5.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -131.372172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.372172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.372172 (E_RNA) where: Base-Base interactions energy: -60.438 where: short stacking energy: -53.779 Base-Backbone interact. energy: -1.726 local terms energy: -69.208730 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -6.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -124.878566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.878566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.878566 (E_RNA) where: Base-Base interactions energy: -53.210 where: short stacking energy: -51.428 Base-Backbone interact. energy: -0.434 local terms energy: -71.234854 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -2.556 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: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -145.003872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.003872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.003872 (E_RNA) where: Base-Base interactions energy: -66.199 where: short stacking energy: -66.199 Base-Backbone interact. energy: -0.068 local terms energy: -78.737078 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -9.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -210.638056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.638056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.638056 (E_RNA) where: Base-Base interactions energy: -110.878 where: short stacking energy: -109.198 Base-Backbone interact. energy: -0.023 local terms energy: -99.737154 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -257.947378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.947378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.947378 (E_RNA) where: Base-Base interactions energy: -149.164 where: short stacking energy: -118.104 Base-Backbone interact. energy: -2.362 local terms energy: -106.421272 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -27.427 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: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -218.868511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.868511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.868511 (E_RNA) where: Base-Base interactions energy: -114.945 where: short stacking energy: -114.945 Base-Backbone interact. energy: -0.040 local terms energy: -103.883347 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -28.463 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: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -173.163035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.163035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.163035 (E_RNA) where: Base-Base interactions energy: -82.785 where: short stacking energy: -76.958 Base-Backbone interact. energy: -0.631 local terms energy: -89.746605 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -16.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -160.199298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.199298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.199298 (E_RNA) where: Base-Base interactions energy: -72.565 where: short stacking energy: -71.504 Base-Backbone interact. energy: -0.111 local terms energy: -87.523203 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -11.698 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: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -155.090279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.090279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.090279 (E_RNA) where: Base-Base interactions energy: -73.551 where: short stacking energy: -72.627 Base-Backbone interact. energy: 0.158 local terms energy: -81.697238 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -10.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -140.962902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.962902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.962902 (E_RNA) where: Base-Base interactions energy: -68.577 where: short stacking energy: -63.989 Base-Backbone interact. energy: -0.026 local terms energy: -72.359741 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -4.904 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: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -149.967050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.967050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.967050 (E_RNA) where: Base-Base interactions energy: -64.144 where: short stacking energy: -61.547 Base-Backbone interact. energy: -0.630 local terms energy: -85.193121 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -12.338 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: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -144.813095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.813095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.813095 (E_RNA) where: Base-Base interactions energy: -66.947 where: short stacking energy: -66.947 Base-Backbone interact. energy: -0.396 local terms energy: -77.469944 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -11.156 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: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -120.950949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.950949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.950949 (E_RNA) where: Base-Base interactions energy: -45.738 where: short stacking energy: -45.156 Base-Backbone interact. energy: 0.554 local terms energy: -75.766673 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -14.436 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: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -270.078539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.078539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.078539 (E_RNA) where: Base-Base interactions energy: -156.036 where: short stacking energy: -103.347 Base-Backbone interact. energy: -0.758 local terms energy: -113.284075 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -23.878 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: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -208.844685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.844685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.844685 (E_RNA) where: Base-Base interactions energy: -105.829 where: short stacking energy: -105.829 Base-Backbone interact. energy: -0.788 local terms energy: -102.228130 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -195.371244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.371244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.371244 (E_RNA) where: Base-Base interactions energy: -96.810 where: short stacking energy: -96.810 Base-Backbone interact. energy: 0.382 local terms energy: -98.944000 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -19.674 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: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -186.961099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.961099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.961099 (E_RNA) where: Base-Base interactions energy: -88.979 where: short stacking energy: -88.977 Base-Backbone interact. energy: -0.141 local terms energy: -97.840886 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -17.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -176.960519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.960519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.960519 (E_RNA) where: Base-Base interactions energy: -89.541 where: short stacking energy: -84.326 Base-Backbone interact. energy: -0.287 local terms energy: -87.132524 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -15.797 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: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -166.611574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.611574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.611574 (E_RNA) where: Base-Base interactions energy: -75.120 where: short stacking energy: -74.854 Base-Backbone interact. energy: 1.519 local terms energy: -93.010168 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -15.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -150.230751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.230751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.230751 (E_RNA) where: Base-Base interactions energy: -64.698 where: short stacking energy: -64.509 Base-Backbone interact. energy: 0.036 local terms energy: -85.568344 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -14.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -132.092524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.092524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.092524 (E_RNA) where: Base-Base interactions energy: -54.534 where: short stacking energy: -51.488 Base-Backbone interact. energy: -0.329 local terms energy: -77.229937 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -5.161 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: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -130.864217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.864217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.864217 (E_RNA) where: Base-Base interactions energy: -62.294 where: short stacking energy: -59.194 Base-Backbone interact. energy: 0.063 local terms energy: -68.633257 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -9.977 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: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -125.853780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.853780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.853780 (E_RNA) where: Base-Base interactions energy: -59.698 where: short stacking energy: -56.282 Base-Backbone interact. energy: 0.977 local terms energy: -67.133519 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -4.131 tors. eta vs tors. theta energy: -7.843 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: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -261.948062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.948062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.948062 (E_RNA) where: Base-Base interactions energy: -163.112 where: short stacking energy: -103.880 Base-Backbone interact. energy: -1.171 local terms energy: -97.664722 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -227.423040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.423040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.423040 (E_RNA) where: Base-Base interactions energy: -113.602 where: short stacking energy: -113.602 Base-Backbone interact. energy: -0.025 local terms energy: -113.795723 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -31.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -177.733380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.733380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.733380 (E_RNA) where: Base-Base interactions energy: -79.926 where: short stacking energy: -79.926 Base-Backbone interact. energy: 0.997 local terms energy: -98.803977 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -17.152 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: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -190.091903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.091903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.091903 (E_RNA) where: Base-Base interactions energy: -94.549 where: short stacking energy: -94.380 Base-Backbone interact. energy: 0.619 local terms energy: -96.161907 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -17.907 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: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -190.336838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.336838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.336838 (E_RNA) where: Base-Base interactions energy: -96.111 where: short stacking energy: -91.268 Base-Backbone interact. energy: 0.777 local terms energy: -95.002117 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -148.539952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.539952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.539952 (E_RNA) where: Base-Base interactions energy: -73.113 where: short stacking energy: -73.113 Base-Backbone interact. energy: -0.292 local terms energy: -75.134254 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -8.874 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: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -156.941412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.941412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.941412 (E_RNA) where: Base-Base interactions energy: -76.669 where: short stacking energy: -75.815 Base-Backbone interact. energy: -0.132 local terms energy: -80.140479 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -16.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -132.414021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.414021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.414021 (E_RNA) where: Base-Base interactions energy: -70.164 where: short stacking energy: -64.353 Base-Backbone interact. energy: -0.195 local terms energy: -62.054784 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -9.288 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: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -119.125034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.125034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.125034 (E_RNA) where: Base-Base interactions energy: -55.936 where: short stacking energy: -53.630 Base-Backbone interact. energy: -0.212 local terms energy: -62.977243 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -6.210 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: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -126.888440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.888440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.888440 (E_RNA) where: Base-Base interactions energy: -58.080 where: short stacking energy: -58.080 Base-Backbone interact. energy: -0.032 local terms energy: -68.775936 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -6.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -274.226129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.226129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.226129 (E_RNA) where: Base-Base interactions energy: -162.219 where: short stacking energy: -112.752 Base-Backbone interact. energy: -1.388 local terms energy: -110.619356 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -220.336670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.336670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.336670 (E_RNA) where: Base-Base interactions energy: -118.594 where: short stacking energy: -115.573 Base-Backbone interact. energy: -0.214 local terms energy: -101.528210 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -183.676858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.676858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.676858 (E_RNA) where: Base-Base interactions energy: -86.505 where: short stacking energy: -82.505 Base-Backbone interact. energy: -0.100 local terms energy: -97.071648 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -16.324 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: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -179.876767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.876767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.876767 (E_RNA) where: Base-Base interactions energy: -93.650 where: short stacking energy: -90.241 Base-Backbone interact. energy: -0.155 local terms energy: -86.072466 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -6.887 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: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -161.769683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.769683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.769683 (E_RNA) where: Base-Base interactions energy: -79.406 where: short stacking energy: -75.862 Base-Backbone interact. energy: -0.145 local terms energy: -82.218613 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -10.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -142.538756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.538756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.538756 (E_RNA) where: Base-Base interactions energy: -64.820 where: short stacking energy: -56.078 Base-Backbone interact. energy: -0.266 local terms energy: -77.452929 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -13.124 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: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -159.618349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.618349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.618349 (E_RNA) where: Base-Base interactions energy: -78.154 where: short stacking energy: -77.757 Base-Backbone interact. energy: -0.242 local terms energy: -81.222471 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -13.813 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: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -139.120360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.120360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.120360 (E_RNA) where: Base-Base interactions energy: -60.790 where: short stacking energy: -60.170 Base-Backbone interact. energy: -0.217 local terms energy: -78.113793 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -12.048 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: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -135.896445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.896445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.896445 (E_RNA) where: Base-Base interactions energy: -50.873 where: short stacking energy: -46.445 Base-Backbone interact. energy: -1.102 local terms energy: -83.921401 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -6.728 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: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -110.296734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.296734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.296734 (E_RNA) where: Base-Base interactions energy: -52.151 where: short stacking energy: -48.207 Base-Backbone interact. energy: -0.418 local terms energy: -57.728197 where: bonds (distance) C4'-P energy: -7.468 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -2.408 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: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -258.252840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.252840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.252840 (E_RNA) where: Base-Base interactions energy: -151.152 where: short stacking energy: -108.464 Base-Backbone interact. energy: -1.073 local terms energy: -106.027646 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -23.948 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: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -224.309263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.309263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.309263 (E_RNA) where: Base-Base interactions energy: -108.534 where: short stacking energy: -104.420 Base-Backbone interact. energy: 0.487 local terms energy: -116.262426 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -208.094494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.094494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.094494 (E_RNA) where: Base-Base interactions energy: -105.210 where: short stacking energy: -105.210 Base-Backbone interact. energy: -0.008 local terms energy: -102.876993 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -24.154 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: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -184.160331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.160331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.160331 (E_RNA) where: Base-Base interactions energy: -90.877 where: short stacking energy: -85.483 Base-Backbone interact. energy: -0.100 local terms energy: -93.183470 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -17.673 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: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -160.167750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.167750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.167750 (E_RNA) where: Base-Base interactions energy: -70.999 where: short stacking energy: -69.923 Base-Backbone interact. energy: -0.854 local terms energy: -88.315105 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -15.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -162.018879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.018879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.018879 (E_RNA) where: Base-Base interactions energy: -75.830 where: short stacking energy: -73.910 Base-Backbone interact. energy: -0.794 local terms energy: -85.394739 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -12.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -128.702990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.702990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.702990 (E_RNA) where: Base-Base interactions energy: -54.320 where: short stacking energy: -51.193 Base-Backbone interact. energy: -0.398 local terms energy: -73.985597 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -1.291 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: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -139.810483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.810483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.810483 (E_RNA) where: Base-Base interactions energy: -70.179 where: short stacking energy: -69.787 Base-Backbone interact. energy: -0.279 local terms energy: -69.352814 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -11.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -132.036760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.036760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.036760 (E_RNA) where: Base-Base interactions energy: -58.631 where: short stacking energy: -56.986 Base-Backbone interact. energy: -0.475 local terms energy: -72.930715 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -3.304 tors. eta vs tors. theta energy: -9.209 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: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -113.427155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.427155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.427155 (E_RNA) where: Base-Base interactions energy: -47.065 where: short stacking energy: -46.507 Base-Backbone interact. energy: -0.474 local terms energy: -65.887792 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -4.103 tors. eta vs tors. theta energy: -5.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -229.718547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.718547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.718547 (E_RNA) where: Base-Base interactions energy: -116.259 where: short stacking energy: -116.259 Base-Backbone interact. energy: -0.001 local terms energy: -113.458503 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -257.463265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.463265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.463265 (E_RNA) where: Base-Base interactions energy: -146.195 where: short stacking energy: -108.680 Base-Backbone interact. energy: -2.068 local terms energy: -109.200008 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -176.160430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.160430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.160430 (E_RNA) where: Base-Base interactions energy: -75.024 where: short stacking energy: -74.894 Base-Backbone interact. energy: -0.240 local terms energy: -100.896685 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -12.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -177.793456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.793456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.793456 (E_RNA) where: Base-Base interactions energy: -85.428 where: short stacking energy: -80.816 Base-Backbone interact. energy: -0.210 local terms energy: -92.155871 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -12.682 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: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -166.356084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.356084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.356084 (E_RNA) where: Base-Base interactions energy: -75.557 where: short stacking energy: -72.847 Base-Backbone interact. energy: -0.065 local terms energy: -90.733850 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -13.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -177.564250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.564250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.564250 (E_RNA) where: Base-Base interactions energy: -93.907 where: short stacking energy: -89.453 Base-Backbone interact. energy: -0.003 local terms energy: -83.654817 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -140.416915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.416915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.416915 (E_RNA) where: Base-Base interactions energy: -60.054 where: short stacking energy: -57.768 Base-Backbone interact. energy: -0.376 local terms energy: -79.987518 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -7.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -119.026684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.026684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.026684 (E_RNA) where: Base-Base interactions energy: -51.518 where: short stacking energy: -50.790 Base-Backbone interact. energy: -0.373 local terms energy: -67.136160 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -10.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -132.657074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.657074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.657074 (E_RNA) where: Base-Base interactions energy: -55.824 where: short stacking energy: -53.550 Base-Backbone interact. energy: 0.481 local terms energy: -77.313933 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -5.204 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: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -122.906747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.906747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.906747 (E_RNA) where: Base-Base interactions energy: -42.712 where: short stacking energy: -40.139 Base-Backbone interact. energy: -0.112 local terms energy: -80.082803 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -230.750660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.750660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.750660 (E_RNA) where: Base-Base interactions energy: -113.613 where: short stacking energy: -113.613 Base-Backbone interact. energy: -0.005 local terms energy: -117.132413 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -238.927279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.927279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.927279 (E_RNA) where: Base-Base interactions energy: -133.315 where: short stacking energy: -102.869 Base-Backbone interact. energy: -2.165 local terms energy: -103.447010 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -16.835 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: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -206.620275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.620275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.620275 (E_RNA) where: Base-Base interactions energy: -106.124 where: short stacking energy: -101.210 Base-Backbone interact. energy: -0.936 local terms energy: -99.560851 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -178.822392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.822392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.822392 (E_RNA) where: Base-Base interactions energy: -86.254 where: short stacking energy: -83.156 Base-Backbone interact. energy: 0.756 local terms energy: -93.325133 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -18.405 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: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -171.907742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.907742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.907742 (E_RNA) where: Base-Base interactions energy: -80.783 where: short stacking energy: -80.783 Base-Backbone interact. energy: -0.022 local terms energy: -91.102862 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -14.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -160.941608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.941608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.941608 (E_RNA) where: Base-Base interactions energy: -74.148 where: short stacking energy: -74.148 Base-Backbone interact. energy: -0.580 local terms energy: -86.212972 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -12.763 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: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -174.905957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.905957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.905957 (E_RNA) where: Base-Base interactions energy: -89.764 where: short stacking energy: -88.193 Base-Backbone interact. energy: 4.983 local terms energy: -90.124532 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -15.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -122.332042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.332042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.332042 (E_RNA) where: Base-Base interactions energy: -57.453 where: short stacking energy: -54.195 Base-Backbone interact. energy: 2.513 local terms energy: -67.392054 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -4.848 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: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -136.735874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.735874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.735874 (E_RNA) where: Base-Base interactions energy: -64.928 where: short stacking energy: -64.928 Base-Backbone interact. energy: -0.433 local terms energy: -71.374858 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -14.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -142.192381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.192381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.192381 (E_RNA) where: Base-Base interactions energy: -62.342 where: short stacking energy: -62.342 Base-Backbone interact. energy: -0.071 local terms energy: -79.779493 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -10.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -217.232948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.232948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.232948 (E_RNA) where: Base-Base interactions energy: -110.146 where: short stacking energy: -100.296 Base-Backbone interact. energy: -0.833 local terms energy: -106.254161 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -229.016039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.016039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.016039 (E_RNA) where: Base-Base interactions energy: -112.635 where: short stacking energy: -112.635 Base-Backbone interact. energy: -0.027 local terms energy: -116.353426 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -185.421403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.421403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.421403 (E_RNA) where: Base-Base interactions energy: -89.787 where: short stacking energy: -89.787 Base-Backbone interact. energy: -0.005 local terms energy: -95.628824 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -16.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -192.529099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.529099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.529099 (E_RNA) where: Base-Base interactions energy: -99.360 where: short stacking energy: -94.473 Base-Backbone interact. energy: -0.093 local terms energy: -93.076592 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -20.802 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: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -163.935746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.935746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.935746 (E_RNA) where: Base-Base interactions energy: -78.347 where: short stacking energy: -75.554 Base-Backbone interact. energy: 1.249 local terms energy: -86.838615 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -13.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -173.074364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.074364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.074364 (E_RNA) where: Base-Base interactions energy: -81.598 where: short stacking energy: -75.749 Base-Backbone interact. energy: -0.040 local terms energy: -91.436174 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -14.167 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: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -154.574955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.574955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.574955 (E_RNA) where: Base-Base interactions energy: -61.347 where: short stacking energy: -60.846 Base-Backbone interact. energy: -0.038 local terms energy: -93.189248 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -144.680611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.680611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.680611 (E_RNA) where: Base-Base interactions energy: -67.010 where: short stacking energy: -66.619 Base-Backbone interact. energy: -0.042 local terms energy: -77.629519 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -8.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -130.809504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.809504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.809504 (E_RNA) where: Base-Base interactions energy: -61.491 where: short stacking energy: -61.491 Base-Backbone interact. energy: -0.004 local terms energy: -69.314569 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -7.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -117.875583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.875583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.875583 (E_RNA) where: Base-Base interactions energy: -50.736 where: short stacking energy: -50.426 Base-Backbone interact. energy: 0.416 local terms energy: -67.556193 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -2.493 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: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -226.695117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.695117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.695117 (E_RNA) where: Base-Base interactions energy: -114.787 where: short stacking energy: -104.648 Base-Backbone interact. energy: -1.300 local terms energy: -110.607646 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -198.318519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.318519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.318519 (E_RNA) where: Base-Base interactions energy: -97.702 where: short stacking energy: -95.695 Base-Backbone interact. energy: -1.082 local terms energy: -99.534566 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -16.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -222.297789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.297789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.297789 (E_RNA) where: Base-Base interactions energy: -111.138 where: short stacking energy: -109.980 Base-Backbone interact. energy: -0.165 local terms energy: -110.994680 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -190.131165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.131165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.131165 (E_RNA) where: Base-Base interactions energy: -92.483 where: short stacking energy: -91.824 Base-Backbone interact. energy: -0.166 local terms energy: -97.482749 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -184.679992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.679992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.679992 (E_RNA) where: Base-Base interactions energy: -89.890 where: short stacking energy: -84.600 Base-Backbone interact. energy: -0.624 local terms energy: -94.166514 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -171.165449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.165449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.165449 (E_RNA) where: Base-Base interactions energy: -83.647 where: short stacking energy: -77.984 Base-Backbone interact. energy: -0.155 local terms energy: -87.363792 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -18.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -149.182228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.182228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.182228 (E_RNA) where: Base-Base interactions energy: -66.676 where: short stacking energy: -63.938 Base-Backbone interact. energy: -1.485 local terms energy: -81.021655 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -9.616 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: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -138.089401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.089401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.089401 (E_RNA) where: Base-Base interactions energy: -55.566 where: short stacking energy: -55.566 Base-Backbone interact. energy: -0.195 local terms energy: -82.328001 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -7.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -132.892157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.892157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.892157 (E_RNA) where: Base-Base interactions energy: -64.699 where: short stacking energy: -52.537 Base-Backbone interact. energy: -0.272 local terms energy: -67.921823 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -5.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -123.626386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.626386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.626386 (E_RNA) where: Base-Base interactions energy: -56.568 where: short stacking energy: -52.949 Base-Backbone interact. energy: -0.693 local terms energy: -66.365598 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -8.749 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: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -222.812218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.812218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.812218 (E_RNA) where: Base-Base interactions energy: -118.612 where: short stacking energy: -95.963 Base-Backbone interact. energy: -0.652 local terms energy: -103.548144 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -17.668 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: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -214.026366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.026366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.026366 (E_RNA) where: Base-Base interactions energy: -106.843 where: short stacking energy: -106.843 Base-Backbone interact. energy: -0.030 local terms energy: -107.152813 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -205.588446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.588446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.588446 (E_RNA) where: Base-Base interactions energy: -105.430 where: short stacking energy: -105.430 Base-Backbone interact. energy: -0.057 local terms energy: -100.101267 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -192.551678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.551678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.551678 (E_RNA) where: Base-Base interactions energy: -100.730 where: short stacking energy: -100.518 Base-Backbone interact. energy: -0.044 local terms energy: -91.778155 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -10.385 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: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -164.472845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.472845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.472845 (E_RNA) where: Base-Base interactions energy: -84.722 where: short stacking energy: -79.698 Base-Backbone interact. energy: -0.702 local terms energy: -79.049061 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -6.850 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: 270 Temperature: 1.150000 Total energy: -156.933573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.933573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.933573 (E_RNA) where: Base-Base interactions energy: -77.706 where: short stacking energy: -75.467 Base-Backbone interact. energy: -0.038 local terms energy: -79.189979 where: bonds (distance) C4'-P energy: -12.139 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -14.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -144.795592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.795592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.795592 (E_RNA) where: Base-Base interactions energy: -63.918 where: short stacking energy: -63.918 Base-Backbone interact. energy: -0.248 local terms energy: -80.629622 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -10.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -147.128801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.128801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.128801 (E_RNA) where: Base-Base interactions energy: -57.725 where: short stacking energy: -57.725 Base-Backbone interact. energy: 0.485 local terms energy: -89.889067 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -11.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -121.225883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.225883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.225883 (E_RNA) where: Base-Base interactions energy: -52.342 where: short stacking energy: -51.091 Base-Backbone interact. energy: -1.406 local terms energy: -67.478195 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: 0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -123.243550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.243550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.243550 (E_RNA) where: Base-Base interactions energy: -59.385 where: short stacking energy: -56.805 Base-Backbone interact. energy: -0.235 local terms energy: -63.623193 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -6.394 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: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -250.217949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.217949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.217949 (E_RNA) where: Base-Base interactions energy: -130.494 where: short stacking energy: -112.616 Base-Backbone interact. energy: -0.190 local terms energy: -119.534038 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -28.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -216.271366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.271366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.271366 (E_RNA) where: Base-Base interactions energy: -102.560 where: short stacking energy: -101.740 Base-Backbone interact. energy: -0.106 local terms energy: -113.605208 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -22.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -209.149508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.149508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.149508 (E_RNA) where: Base-Base interactions energy: -109.596 where: short stacking energy: -109.596 Base-Backbone interact. energy: -0.018 local terms energy: -99.535200 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -184.078352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.078352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.078352 (E_RNA) where: Base-Base interactions energy: -85.834 where: short stacking energy: -85.792 Base-Backbone interact. energy: -0.042 local terms energy: -98.202534 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -20.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -166.355208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.355208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.355208 (E_RNA) where: Base-Base interactions energy: -77.705 where: short stacking energy: -74.542 Base-Backbone interact. energy: -0.162 local terms energy: -88.488042 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -17.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -149.246469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.246469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.246469 (E_RNA) where: Base-Base interactions energy: -74.456 where: short stacking energy: -74.456 Base-Backbone interact. energy: 0.980 local terms energy: -75.769758 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -5.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -151.653197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.653197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.653197 (E_RNA) where: Base-Base interactions energy: -63.831 where: short stacking energy: -63.831 Base-Backbone interact. energy: -0.192 local terms energy: -87.630576 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -14.766 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: 271 Temperature: 1.250000 Total energy: -113.113261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.113261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.113261 (E_RNA) where: Base-Base interactions energy: -35.726 where: short stacking energy: -33.622 Base-Backbone interact. energy: 2.825 local terms energy: -80.211477 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: 2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -127.745534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.745534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.745534 (E_RNA) where: Base-Base interactions energy: -58.271 where: short stacking energy: -60.071 Base-Backbone interact. energy: 0.272 local terms energy: -69.746437 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -9.282 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: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -111.392232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.392232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.392232 (E_RNA) where: Base-Base interactions energy: -45.334 where: short stacking energy: -43.533 Base-Backbone interact. energy: -0.511 local terms energy: -65.547326 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -13.450 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: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -235.150805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.150805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.150805 (E_RNA) where: Base-Base interactions energy: -123.353 where: short stacking energy: -102.840 Base-Backbone interact. energy: -1.696 local terms energy: -110.101157 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -194.607125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.607125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.607125 (E_RNA) where: Base-Base interactions energy: -99.901 where: short stacking energy: -84.853 Base-Backbone interact. energy: -0.648 local terms energy: -94.058635 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -11.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -210.939143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.939143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.939143 (E_RNA) where: Base-Base interactions energy: -102.648 where: short stacking energy: -102.648 Base-Backbone interact. energy: -0.019 local terms energy: -108.271868 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -185.357079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.357079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.357079 (E_RNA) where: Base-Base interactions energy: -92.958 where: short stacking energy: -86.395 Base-Backbone interact. energy: -0.146 local terms energy: -92.253256 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -18.000 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: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -155.887097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.887097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.887097 (E_RNA) where: Base-Base interactions energy: -74.814 where: short stacking energy: -74.789 Base-Backbone interact. energy: -0.037 local terms energy: -81.036163 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -16.293 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: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -172.682124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.682124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.682124 (E_RNA) where: Base-Base interactions energy: -76.012 where: short stacking energy: -76.012 Base-Backbone interact. energy: -0.070 local terms energy: -96.599964 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -164.357242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.357242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.357242 (E_RNA) where: Base-Base interactions energy: -70.299 where: short stacking energy: -68.412 Base-Backbone interact. energy: -0.118 local terms energy: -93.940941 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -15.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -135.229881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.229881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.229881 (E_RNA) where: Base-Base interactions energy: -57.983 where: short stacking energy: -57.983 Base-Backbone interact. energy: -0.203 local terms energy: -77.044381 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -6.485 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: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -129.098349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.098349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.098349 (E_RNA) where: Base-Base interactions energy: -52.916 where: short stacking energy: -52.916 Base-Backbone interact. energy: -0.497 local terms energy: -75.686164 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -8.448 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: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -116.943755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.943755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.943755 (E_RNA) where: Base-Base interactions energy: -48.762 where: short stacking energy: -46.626 Base-Backbone interact. energy: 0.108 local terms energy: -68.289919 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -9.705 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: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -268.147125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.147125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.147125 (E_RNA) where: Base-Base interactions energy: -151.571 where: short stacking energy: -122.841 Base-Backbone interact. energy: -1.145 local terms energy: -115.431608 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -203.225692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.225692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.225692 (E_RNA) where: Base-Base interactions energy: -106.472 where: short stacking energy: -106.472 Base-Backbone interact. energy: -0.067 local terms energy: -96.686034 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -20.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -205.428108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.428108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.428108 (E_RNA) where: Base-Base interactions energy: -100.034 where: short stacking energy: -99.772 Base-Backbone interact. energy: -0.024 local terms energy: -105.370353 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -23.222 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: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -178.569875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.569875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.569875 (E_RNA) where: Base-Base interactions energy: -84.739 where: short stacking energy: -85.139 Base-Backbone interact. energy: 1.054 local terms energy: -94.884959 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -17.584 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: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -176.842670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.842670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.842670 (E_RNA) where: Base-Base interactions energy: -84.483 where: short stacking energy: -83.379 Base-Backbone interact. energy: -0.072 local terms energy: -92.287437 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -142.003635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.003635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.003635 (E_RNA) where: Base-Base interactions energy: -68.268 where: short stacking energy: -64.252 Base-Backbone interact. energy: 0.350 local terms energy: -74.086000 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -136.404355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.404355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.404355 (E_RNA) where: Base-Base interactions energy: -61.382 where: short stacking energy: -61.382 Base-Backbone interact. energy: -0.075 local terms energy: -74.946489 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -9.165 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: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -140.477169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.477169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.477169 (E_RNA) where: Base-Base interactions energy: -57.492 where: short stacking energy: -54.668 Base-Backbone interact. energy: -0.514 local terms energy: -82.470464 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -11.726 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: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -129.769458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.769458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.769458 (E_RNA) where: Base-Base interactions energy: -48.648 where: short stacking energy: -47.523 Base-Backbone interact. energy: -0.344 local terms energy: -80.777714 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -139.847377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.847377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.847377 (E_RNA) where: Base-Base interactions energy: -61.475 where: short stacking energy: -52.995 Base-Backbone interact. energy: -0.152 local terms energy: -78.220890 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -7.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -259.374044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.374044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.374044 (E_RNA) where: Base-Base interactions energy: -137.488 where: short stacking energy: -111.539 Base-Backbone interact. energy: -0.633 local terms energy: -121.252566 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -204.464107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.464107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.464107 (E_RNA) where: Base-Base interactions energy: -95.334 where: short stacking energy: -95.334 Base-Backbone interact. energy: -0.090 local terms energy: -109.040314 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -19.062 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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -223.022970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.022970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.022970 (E_RNA) where: Base-Base interactions energy: -111.826 where: short stacking energy: -111.826 Base-Backbone interact. energy: -0.034 local terms energy: -111.162782 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -176.965810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.965810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.965810 (E_RNA) where: Base-Base interactions energy: -98.505 where: short stacking energy: -90.822 Base-Backbone interact. energy: -0.259 local terms energy: -78.202514 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -12.420 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: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -177.525609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.525609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.525609 (E_RNA) where: Base-Base interactions energy: -91.663 where: short stacking energy: -91.663 Base-Backbone interact. energy: -0.082 local terms energy: -85.781021 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -19.343 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: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -162.395490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.395490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.395490 (E_RNA) where: Base-Base interactions energy: -74.182 where: short stacking energy: -70.027 Base-Backbone interact. energy: 0.990 local terms energy: -89.203449 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -8.651 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: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -141.130187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.130187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.130187 (E_RNA) where: Base-Base interactions energy: -68.803 where: short stacking energy: -68.698 Base-Backbone interact. energy: -0.383 local terms energy: -71.944197 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -10.086 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -12.199 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: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -126.985866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.985866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.985866 (E_RNA) where: Base-Base interactions energy: -48.602 where: short stacking energy: -46.826 Base-Backbone interact. energy: -0.179 local terms energy: -78.204972 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -8.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -113.558080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.558080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.558080 (E_RNA) where: Base-Base interactions energy: -53.725 where: short stacking energy: -53.725 Base-Backbone interact. energy: -0.166 local terms energy: -59.667330 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: 2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -120.620846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.620846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.620846 (E_RNA) where: Base-Base interactions energy: -48.836 where: short stacking energy: -48.725 Base-Backbone interact. energy: -1.194 local terms energy: -70.590951 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -7.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -252.274513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.274513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.274513 (E_RNA) where: Base-Base interactions energy: -141.685 where: short stacking energy: -113.739 Base-Backbone interact. energy: 0.585 local terms energy: -111.174159 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -31.634 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: 275 Temperature: 0.950000 Total energy: -189.575468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.575468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.575468 (E_RNA) where: Base-Base interactions energy: -91.901 where: short stacking energy: -91.901 Base-Backbone interact. energy: -0.257 local terms energy: -97.417812 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -20.427 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: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -219.512262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.512262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.512262 (E_RNA) where: Base-Base interactions energy: -117.914 where: short stacking energy: -107.675 Base-Backbone interact. energy: -0.237 local terms energy: -101.361351 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -179.290419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.290419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.290419 (E_RNA) where: Base-Base interactions energy: -89.455 where: short stacking energy: -88.206 Base-Backbone interact. energy: -0.026 local terms energy: -89.809716 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -17.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -160.745954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.745954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.745954 (E_RNA) where: Base-Base interactions energy: -69.532 where: short stacking energy: -66.373 Base-Backbone interact. energy: -0.559 local terms energy: -90.655060 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -20.589 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: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -180.464809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.464809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.464809 (E_RNA) where: Base-Base interactions energy: -84.929 where: short stacking energy: -77.791 Base-Backbone interact. energy: -0.363 local terms energy: -95.172881 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -11.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -159.831079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.831079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.831079 (E_RNA) where: Base-Base interactions energy: -76.819 where: short stacking energy: -75.827 Base-Backbone interact. energy: 0.480 local terms energy: -83.492013 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -122.397857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.397857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.397857 (E_RNA) where: Base-Base interactions energy: -53.273 where: short stacking energy: -48.021 Base-Backbone interact. energy: -0.603 local terms energy: -68.521011 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -115.087499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.087499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.087499 (E_RNA) where: Base-Base interactions energy: -47.283 where: short stacking energy: -46.635 Base-Backbone interact. energy: -0.094 local terms energy: -67.710489 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -2.103 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: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -122.828884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.828884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.828884 (E_RNA) where: Base-Base interactions energy: -47.069 where: short stacking energy: -47.069 Base-Backbone interact. energy: -0.362 local terms energy: -75.397915 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -2.547 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: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -255.187144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.187144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.187144 (E_RNA) where: Base-Base interactions energy: -145.895 where: short stacking energy: -121.516 Base-Backbone interact. energy: -0.308 local terms energy: -108.983263 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -215.705712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.705712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.705712 (E_RNA) where: Base-Base interactions energy: -106.739 where: short stacking energy: -105.916 Base-Backbone interact. energy: -0.003 local terms energy: -108.964176 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -201.244072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.244072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.244072 (E_RNA) where: Base-Base interactions energy: -94.512 where: short stacking energy: -93.504 Base-Backbone interact. energy: -0.556 local terms energy: -106.176635 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -185.355634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.355634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.355634 (E_RNA) where: Base-Base interactions energy: -92.835 where: short stacking energy: -85.245 Base-Backbone interact. energy: 0.131 local terms energy: -92.651255 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -18.085 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: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -164.290444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.290444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.290444 (E_RNA) where: Base-Base interactions energy: -70.290 where: short stacking energy: -68.607 Base-Backbone interact. energy: -0.429 local terms energy: -93.571713 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -13.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -152.065238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.065238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.065238 (E_RNA) where: Base-Base interactions energy: -67.338 where: short stacking energy: -57.402 Base-Backbone interact. energy: -0.108 local terms energy: -84.619333 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -152.280070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.280070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.280070 (E_RNA) where: Base-Base interactions energy: -74.467 where: short stacking energy: -66.112 Base-Backbone interact. energy: -0.716 local terms energy: -77.096218 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -5.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -128.603043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.603043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.603043 (E_RNA) where: Base-Base interactions energy: -59.653 where: short stacking energy: -55.038 Base-Backbone interact. energy: 0.334 local terms energy: -69.284049 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: -5.105 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: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -117.643987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.643987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.643987 (E_RNA) where: Base-Base interactions energy: -42.957 where: short stacking energy: -39.956 Base-Backbone interact. energy: -0.640 local terms energy: -74.047151 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: 0.948 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: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -108.680284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.680284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.680284 (E_RNA) where: Base-Base interactions energy: -40.492 where: short stacking energy: -39.023 Base-Backbone interact. energy: -0.521 local terms energy: -67.667543 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -11.829 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: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -256.927207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.927207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.927207 (E_RNA) where: Base-Base interactions energy: -140.549 where: short stacking energy: -122.122 Base-Backbone interact. energy: -1.162 local terms energy: -115.216398 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -211.921610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.921610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.921610 (E_RNA) where: Base-Base interactions energy: -102.571 where: short stacking energy: -100.819 Base-Backbone interact. energy: -0.070 local terms energy: -109.280874 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -204.096224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.096224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.096224 (E_RNA) where: Base-Base interactions energy: -95.101 where: short stacking energy: -95.101 Base-Backbone interact. energy: -0.020 local terms energy: -108.974883 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -17.391 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: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -168.832217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.832217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.832217 (E_RNA) where: Base-Base interactions energy: -83.147 where: short stacking energy: -70.387 Base-Backbone interact. energy: -1.599 local terms energy: -84.086758 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -9.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -177.461406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.461406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.461406 (E_RNA) where: Base-Base interactions energy: -81.795 where: short stacking energy: -81.414 Base-Backbone interact. energy: -0.337 local terms energy: -95.329424 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -17.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -149.379238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.379238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.379238 (E_RNA) where: Base-Base interactions energy: -66.765 where: short stacking energy: -57.717 Base-Backbone interact. energy: -0.618 local terms energy: -81.996717 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -3.700 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: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -140.764234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.764234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.764234 (E_RNA) where: Base-Base interactions energy: -59.803 where: short stacking energy: -59.686 Base-Backbone interact. energy: -0.207 local terms energy: -80.754614 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -12.027 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: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -128.072330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.072330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.072330 (E_RNA) where: Base-Base interactions energy: -55.000 where: short stacking energy: -55.000 Base-Backbone interact. energy: 0.564 local terms energy: -73.635372 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -126.421931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.421931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.421931 (E_RNA) where: Base-Base interactions energy: -55.737 where: short stacking energy: -55.737 Base-Backbone interact. energy: -0.129 local terms energy: -70.555421 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -5.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -118.250145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.250145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.250145 (E_RNA) where: Base-Base interactions energy: -47.951 where: short stacking energy: -47.960 Base-Backbone interact. energy: -0.011 local terms energy: -70.288126 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -2.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -259.176764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.176764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.176764 (E_RNA) where: Base-Base interactions energy: -142.408 where: short stacking energy: -119.483 Base-Backbone interact. energy: -0.575 local terms energy: -116.193908 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -212.551922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.551922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.551922 (E_RNA) where: Base-Base interactions energy: -104.985 where: short stacking energy: -102.205 Base-Backbone interact. energy: -0.548 local terms energy: -107.018724 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -191.509622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.509622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.509622 (E_RNA) where: Base-Base interactions energy: -92.853 where: short stacking energy: -90.215 Base-Backbone interact. energy: -0.014 local terms energy: -98.642350 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -17.994 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: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -172.475385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.475385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.475385 (E_RNA) where: Base-Base interactions energy: -83.771 where: short stacking energy: -74.356 Base-Backbone interact. energy: -0.737 local terms energy: -87.967388 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -13.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -168.697500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.697500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.697500 (E_RNA) where: Base-Base interactions energy: -78.842 where: short stacking energy: -76.257 Base-Backbone interact. energy: 0.684 local terms energy: -90.539269 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -11.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -149.278550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.278550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.278550 (E_RNA) where: Base-Base interactions energy: -73.891 where: short stacking energy: -67.881 Base-Backbone interact. energy: -0.507 local terms energy: -74.880567 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -12.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -153.222923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.222923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.222923 (E_RNA) where: Base-Base interactions energy: -79.757 where: short stacking energy: -74.017 Base-Backbone interact. energy: 0.175 local terms energy: -73.640393 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -10.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -120.137428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.137428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.137428 (E_RNA) where: Base-Base interactions energy: -46.787 where: short stacking energy: -45.789 Base-Backbone interact. energy: 0.608 local terms energy: -73.958537 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -125.092053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.092053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.092053 (E_RNA) where: Base-Base interactions energy: -49.910 where: short stacking energy: -49.910 Base-Backbone interact. energy: -0.924 local terms energy: -74.258401 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -10.265 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -116.723992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.723992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.723992 (E_RNA) where: Base-Base interactions energy: -48.208 where: short stacking energy: -40.319 Base-Backbone interact. energy: 1.547 local terms energy: -70.062046 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -1.281 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: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -258.086437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.086437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.086437 (E_RNA) where: Base-Base interactions energy: -142.927 where: short stacking energy: -119.852 Base-Backbone interact. energy: -0.885 local terms energy: -114.275125 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -28.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -206.742405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.742405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.742405 (E_RNA) where: Base-Base interactions energy: -95.076 where: short stacking energy: -95.076 Base-Backbone interact. energy: -0.375 local terms energy: -111.291544 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -13.993 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: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -186.643619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.643619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.643619 (E_RNA) where: Base-Base interactions energy: -94.741 where: short stacking energy: -81.371 Base-Backbone interact. energy: -0.210 local terms energy: -91.692824 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -175.046395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.046395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.046395 (E_RNA) where: Base-Base interactions energy: -79.083 where: short stacking energy: -71.889 Base-Backbone interact. energy: -1.390 local terms energy: -94.573236 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -180.836118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.836118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.836118 (E_RNA) where: Base-Base interactions energy: -90.060 where: short stacking energy: -85.057 Base-Backbone interact. energy: -1.192 local terms energy: -89.583681 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -163.414203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.414203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.414203 (E_RNA) where: Base-Base interactions energy: -71.713 where: short stacking energy: -71.362 Base-Backbone interact. energy: -0.085 local terms energy: -91.616019 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -7.718 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: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -159.735661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.735661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.735661 (E_RNA) where: Base-Base interactions energy: -72.381 where: short stacking energy: -71.421 Base-Backbone interact. energy: 1.672 local terms energy: -89.026086 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -13.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -120.145265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.145265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.145265 (E_RNA) where: Base-Base interactions energy: -44.597 where: short stacking energy: -41.727 Base-Backbone interact. energy: -1.196 local terms energy: -74.352302 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: 1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -122.661382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.661382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.661382 (E_RNA) where: Base-Base interactions energy: -56.532 where: short stacking energy: -52.074 Base-Backbone interact. energy: -0.760 local terms energy: -65.369502 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -124.015600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.015600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.015600 (E_RNA) where: Base-Base interactions energy: -51.908 where: short stacking energy: -51.908 Base-Backbone interact. energy: 0.012 local terms energy: -72.118781 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -230.597926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.597926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.597926 (E_RNA) where: Base-Base interactions energy: -121.837 where: short stacking energy: -120.505 Base-Backbone interact. energy: -0.033 local terms energy: -108.727992 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -249.238022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.238022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.238022 (E_RNA) where: Base-Base interactions energy: -132.310 where: short stacking energy: -104.546 Base-Backbone interact. energy: -0.876 local terms energy: -116.051553 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -192.291654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.291654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.291654 (E_RNA) where: Base-Base interactions energy: -91.221 where: short stacking energy: -91.140 Base-Backbone interact. energy: -0.549 local terms energy: -100.521188 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -15.665 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: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -187.153380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.153380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.153380 (E_RNA) where: Base-Base interactions energy: -86.451 where: short stacking energy: -85.516 Base-Backbone interact. energy: -0.583 local terms energy: -100.119522 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -188.194678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.194678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.194678 (E_RNA) where: Base-Base interactions energy: -95.755 where: short stacking energy: -95.755 Base-Backbone interact. energy: -0.569 local terms energy: -91.870756 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -163.204869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.204869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.204869 (E_RNA) where: Base-Base interactions energy: -79.691 where: short stacking energy: -77.328 Base-Backbone interact. energy: -0.354 local terms energy: -83.159886 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -9.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -161.676258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.676258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.676258 (E_RNA) where: Base-Base interactions energy: -75.764 where: short stacking energy: -72.788 Base-Backbone interact. energy: -1.023 local terms energy: -84.888984 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -11.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -131.675614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.675614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.675614 (E_RNA) where: Base-Base interactions energy: -56.188 where: short stacking energy: -56.680 Base-Backbone interact. energy: -0.637 local terms energy: -74.850664 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -0.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -131.558575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.558575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.558575 (E_RNA) where: Base-Base interactions energy: -65.082 where: short stacking energy: -64.295 Base-Backbone interact. energy: 0.829 local terms energy: -67.305137 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -128.141030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.141030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.141030 (E_RNA) where: Base-Base interactions energy: -48.912 where: short stacking energy: -48.014 Base-Backbone interact. energy: 0.030 local terms energy: -79.258717 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -8.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -225.973828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.973828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.973828 (E_RNA) where: Base-Base interactions energy: -103.167 where: short stacking energy: -103.167 Base-Backbone interact. energy: -0.000 local terms energy: -122.806519 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -250.046574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.046574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.046574 (E_RNA) where: Base-Base interactions energy: -139.225 where: short stacking energy: -120.701 Base-Backbone interact. energy: -0.836 local terms energy: -109.986000 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -180.759013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.759013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.759013 (E_RNA) where: Base-Base interactions energy: -95.097 where: short stacking energy: -90.231 Base-Backbone interact. energy: 0.229 local terms energy: -85.890909 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -10.747 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: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -171.353216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.353216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.353216 (E_RNA) where: Base-Base interactions energy: -86.780 where: short stacking energy: -86.780 Base-Backbone interact. energy: -0.152 local terms energy: -84.421158 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -12.821 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: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -177.663851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.663851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.663851 (E_RNA) where: Base-Base interactions energy: -79.985 where: short stacking energy: -79.911 Base-Backbone interact. energy: -0.599 local terms energy: -97.079736 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -12.949 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: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -159.747184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.747184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.747184 (E_RNA) where: Base-Base interactions energy: -72.472 where: short stacking energy: -72.472 Base-Backbone interact. energy: -0.026 local terms energy: -87.249165 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -12.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -147.794819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.794819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.794819 (E_RNA) where: Base-Base interactions energy: -70.650 where: short stacking energy: -68.716 Base-Backbone interact. energy: 0.286 local terms energy: -77.430393 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -11.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -145.226107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.226107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.226107 (E_RNA) where: Base-Base interactions energy: -58.391 where: short stacking energy: -54.426 Base-Backbone interact. energy: -0.522 local terms energy: -86.312400 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -4.739 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: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -143.218205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.218205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.218205 (E_RNA) where: Base-Base interactions energy: -56.556 where: short stacking energy: -54.858 Base-Backbone interact. energy: -0.194 local terms energy: -86.468511 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -10.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -120.026493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.026493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.026493 (E_RNA) where: Base-Base interactions energy: -44.742 where: short stacking energy: -44.734 Base-Backbone interact. energy: -0.053 local terms energy: -75.231832 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -6.004 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: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -264.440330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.440330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.440330 (E_RNA) where: Base-Base interactions energy: -144.814 where: short stacking energy: -129.563 Base-Backbone interact. energy: -0.284 local terms energy: -119.342584 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -32.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -208.829244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.829244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.829244 (E_RNA) where: Base-Base interactions energy: -103.200 where: short stacking energy: -103.200 Base-Backbone interact. energy: -0.002 local terms energy: -105.626733 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -199.464847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.464847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.464847 (E_RNA) where: Base-Base interactions energy: -98.820 where: short stacking energy: -98.820 Base-Backbone interact. energy: -0.012 local terms energy: -100.633466 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -21.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -205.164806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.164806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.164806 (E_RNA) where: Base-Base interactions energy: -99.210 where: short stacking energy: -95.100 Base-Backbone interact. energy: -1.037 local terms energy: -104.917943 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -20.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -154.558618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.558618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.558618 (E_RNA) where: Base-Base interactions energy: -84.677 where: short stacking energy: -82.472 Base-Backbone interact. energy: 0.701 local terms energy: -70.582515 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -10.477 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: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -152.080083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.080083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.080083 (E_RNA) where: Base-Base interactions energy: -77.739 where: short stacking energy: -77.739 Base-Backbone interact. energy: -0.223 local terms energy: -74.117281 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -9.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -159.794181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.794181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.794181 (E_RNA) where: Base-Base interactions energy: -83.006 where: short stacking energy: -78.453 Base-Backbone interact. energy: -0.186 local terms energy: -76.602193 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -9.115 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: 282 Temperature: 1.250000 Total energy: -148.553851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.553851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.553851 (E_RNA) where: Base-Base interactions energy: -65.066 where: short stacking energy: -65.066 Base-Backbone interact. energy: -0.095 local terms energy: -83.392897 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -10.722 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: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -127.824585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.824585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.824585 (E_RNA) where: Base-Base interactions energy: -47.991 where: short stacking energy: -47.918 Base-Backbone interact. energy: -0.812 local terms energy: -79.021723 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -132.076244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.076244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.076244 (E_RNA) where: Base-Base interactions energy: -53.216 where: short stacking energy: -52.437 Base-Backbone interact. energy: 0.486 local terms energy: -79.346572 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -253.281435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.281435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.281435 (E_RNA) where: Base-Base interactions energy: -143.769 where: short stacking energy: -117.879 Base-Backbone interact. energy: -1.346 local terms energy: -108.166347 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -31.531 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: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -210.723891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.723891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.723891 (E_RNA) where: Base-Base interactions energy: -107.689 where: short stacking energy: -107.689 Base-Backbone interact. energy: 0.426 local terms energy: -103.460305 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -193.168819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.168819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.168819 (E_RNA) where: Base-Base interactions energy: -88.699 where: short stacking energy: -88.699 Base-Backbone interact. energy: -0.032 local terms energy: -104.437482 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -218.182765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.182765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.182765 (E_RNA) where: Base-Base interactions energy: -103.458 where: short stacking energy: -97.259 Base-Backbone interact. energy: -0.243 local terms energy: -114.481615 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -183.513928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.513928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.513928 (E_RNA) where: Base-Base interactions energy: -86.120 where: short stacking energy: -80.938 Base-Backbone interact. energy: -1.098 local terms energy: -96.295435 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -17.564 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: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -133.388343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.388343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.388343 (E_RNA) where: Base-Base interactions energy: -62.134 where: short stacking energy: -57.469 Base-Backbone interact. energy: -0.040 local terms energy: -71.213411 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -4.071 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: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -146.722404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.722404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.722404 (E_RNA) where: Base-Base interactions energy: -69.784 where: short stacking energy: -67.254 Base-Backbone interact. energy: -0.308 local terms energy: -76.630279 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -9.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -149.966764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.966764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.966764 (E_RNA) where: Base-Base interactions energy: -73.632 where: short stacking energy: -73.632 Base-Backbone interact. energy: -0.076 local terms energy: -76.258897 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -9.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -121.523333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.523333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.523333 (E_RNA) where: Base-Base interactions energy: -55.868 where: short stacking energy: -52.352 Base-Backbone interact. energy: -0.145 local terms energy: -65.510070 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -6.861 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: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -119.639179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.639179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.639179 (E_RNA) where: Base-Base interactions energy: -56.837 where: short stacking energy: -52.834 Base-Backbone interact. energy: -0.100 local terms energy: -62.702303 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -11.180 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -267.660677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.660677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.660677 (E_RNA) where: Base-Base interactions energy: -151.153 where: short stacking energy: -121.056 Base-Backbone interact. energy: -0.762 local terms energy: -115.745265 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -32.153 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: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -218.150886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.150886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.150886 (E_RNA) where: Base-Base interactions energy: -112.202 where: short stacking energy: -111.044 Base-Backbone interact. energy: -0.413 local terms energy: -105.536042 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -18.437 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: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -204.334832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.334832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.334832 (E_RNA) where: Base-Base interactions energy: -94.291 where: short stacking energy: -94.291 Base-Backbone interact. energy: -0.007 local terms energy: -110.036795 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -26.122 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: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -197.857726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.857726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.857726 (E_RNA) where: Base-Base interactions energy: -92.163 where: short stacking energy: -92.163 Base-Backbone interact. energy: 0.231 local terms energy: -105.925286 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -155.939245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.939245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.939245 (E_RNA) where: Base-Base interactions energy: -80.274 where: short stacking energy: -80.274 Base-Backbone interact. energy: -0.440 local terms energy: -75.225416 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -10.939 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -15.753 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: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -147.748142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.748142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.748142 (E_RNA) where: Base-Base interactions energy: -72.307 where: short stacking energy: -57.271 Base-Backbone interact. energy: -1.806 local terms energy: -73.635277 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -9.766 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: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -155.282541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.282541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.282541 (E_RNA) where: Base-Base interactions energy: -72.306 where: short stacking energy: -72.126 Base-Backbone interact. energy: -1.401 local terms energy: -81.575417 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -7.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -139.695757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.695757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.695757 (E_RNA) where: Base-Base interactions energy: -58.879 where: short stacking energy: -57.922 Base-Backbone interact. energy: -0.497 local terms energy: -80.319862 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -9.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -131.734767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.734767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.734767 (E_RNA) where: Base-Base interactions energy: -54.066 where: short stacking energy: -53.634 Base-Backbone interact. energy: -0.733 local terms energy: -76.935361 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -10.640 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: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -107.188227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.188227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.188227 (E_RNA) where: Base-Base interactions energy: -44.159 where: short stacking energy: -40.820 Base-Backbone interact. energy: -0.848 local terms energy: -62.180883 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -11.560 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -261.292574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.292574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.292574 (E_RNA) where: Base-Base interactions energy: -145.759 where: short stacking energy: -122.262 Base-Backbone interact. energy: -0.545 local terms energy: -114.988995 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -197.580289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.580289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.580289 (E_RNA) where: Base-Base interactions energy: -100.701 where: short stacking energy: -100.701 Base-Backbone interact. energy: -0.113 local terms energy: -96.766857 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -14.122 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: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -210.705100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.705100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.705100 (E_RNA) where: Base-Base interactions energy: -106.841 where: short stacking energy: -105.818 Base-Backbone interact. energy: -0.006 local terms energy: -103.858401 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -188.270825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.270825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.270825 (E_RNA) where: Base-Base interactions energy: -86.996 where: short stacking energy: -85.676 Base-Backbone interact. energy: -0.033 local terms energy: -101.241396 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -168.677989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.677989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.677989 (E_RNA) where: Base-Base interactions energy: -72.329 where: short stacking energy: -70.399 Base-Backbone interact. energy: -0.023 local terms energy: -96.325886 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -19.902 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: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -146.041267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.041267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.041267 (E_RNA) where: Base-Base interactions energy: -61.150 where: short stacking energy: -58.841 Base-Backbone interact. energy: -0.100 local terms energy: -84.790772 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -7.992 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: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -179.185645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.185645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.185645 (E_RNA) where: Base-Base interactions energy: -95.014 where: short stacking energy: -95.014 Base-Backbone interact. energy: -0.305 local terms energy: -83.866847 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -138.178571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.178571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.178571 (E_RNA) where: Base-Base interactions energy: -64.292 where: short stacking energy: -64.292 Base-Backbone interact. energy: -0.197 local terms energy: -73.690275 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -11.593 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: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -128.267266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.267266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.267266 (E_RNA) where: Base-Base interactions energy: -61.461 where: short stacking energy: -57.435 Base-Backbone interact. energy: -0.269 local terms energy: -66.536990 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -4.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -117.037799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.037799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.037799 (E_RNA) where: Base-Base interactions energy: -42.396 where: short stacking energy: -42.396 Base-Backbone interact. energy: -0.250 local terms energy: -74.391381 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: 0.287 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: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -269.312808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.312808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.312808 (E_RNA) where: Base-Base interactions energy: -149.545 where: short stacking energy: -119.721 Base-Backbone interact. energy: -0.977 local terms energy: -118.790694 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -201.550538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.550538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.550538 (E_RNA) where: Base-Base interactions energy: -94.126 where: short stacking energy: -94.126 Base-Backbone interact. energy: 0.476 local terms energy: -107.900620 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -21.489 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: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -198.101621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.101621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.101621 (E_RNA) where: Base-Base interactions energy: -99.951 where: short stacking energy: -99.091 Base-Backbone interact. energy: -0.038 local terms energy: -98.112399 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -184.110767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.110767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.110767 (E_RNA) where: Base-Base interactions energy: -86.556 where: short stacking energy: -82.082 Base-Backbone interact. energy: -1.057 local terms energy: -96.497541 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -16.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -182.642905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.642905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.642905 (E_RNA) where: Base-Base interactions energy: -86.592 where: short stacking energy: -82.904 Base-Backbone interact. energy: 0.332 local terms energy: -96.382971 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -17.648 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: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -165.655404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.655404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.655404 (E_RNA) where: Base-Base interactions energy: -80.358 where: short stacking energy: -75.484 Base-Backbone interact. energy: -0.096 local terms energy: -85.201596 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -15.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -171.281967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.281967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.281967 (E_RNA) where: Base-Base interactions energy: -81.993 where: short stacking energy: -76.471 Base-Backbone interact. energy: -0.857 local terms energy: -88.432212 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -16.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -142.291483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.291483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.291483 (E_RNA) where: Base-Base interactions energy: -66.836 where: short stacking energy: -65.042 Base-Backbone interact. energy: -0.140 local terms energy: -75.315744 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -12.042 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: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -129.673006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.673006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.673006 (E_RNA) where: Base-Base interactions energy: -48.634 where: short stacking energy: -45.403 Base-Backbone interact. energy: -0.545 local terms energy: -80.494296 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -6.954 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: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -132.480686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.480686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.480686 (E_RNA) where: Base-Base interactions energy: -53.144 where: short stacking energy: -53.144 Base-Backbone interact. energy: -0.931 local terms energy: -78.405589 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -13.951 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: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -257.954185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.954185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.954185 (E_RNA) where: Base-Base interactions energy: -141.062 where: short stacking energy: -111.036 Base-Backbone interact. energy: -0.889 local terms energy: -116.002571 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -218.987703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.987703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.987703 (E_RNA) where: Base-Base interactions energy: -111.390 where: short stacking energy: -109.767 Base-Backbone interact. energy: -0.620 local terms energy: -106.976896 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -184.273000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.273000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.273000 (E_RNA) where: Base-Base interactions energy: -93.761 where: short stacking energy: -92.613 Base-Backbone interact. energy: -0.165 local terms energy: -90.346433 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -21.707 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: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -174.019514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.019514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.019514 (E_RNA) where: Base-Base interactions energy: -76.842 where: short stacking energy: -73.999 Base-Backbone interact. energy: -0.810 local terms energy: -96.366926 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -160.339844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.339844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.339844 (E_RNA) where: Base-Base interactions energy: -68.039 where: short stacking energy: -66.754 Base-Backbone interact. energy: -0.107 local terms energy: -92.193047 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -14.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -152.662070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.662070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.662070 (E_RNA) where: Base-Base interactions energy: -66.490 where: short stacking energy: -64.944 Base-Backbone interact. energy: -1.124 local terms energy: -85.047512 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -136.981481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.981481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.981481 (E_RNA) where: Base-Base interactions energy: -66.780 where: short stacking energy: -63.402 Base-Backbone interact. energy: -0.089 local terms energy: -70.111683 where: bonds (distance) C4'-P energy: -11.758 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -4.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -145.991580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.991580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.991580 (E_RNA) where: Base-Base interactions energy: -59.807 where: short stacking energy: -57.936 Base-Backbone interact. energy: -0.035 local terms energy: -86.149042 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -14.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -128.313578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.313578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.313578 (E_RNA) where: Base-Base interactions energy: -53.828 where: short stacking energy: -51.160 Base-Backbone interact. energy: 3.053 local terms energy: -77.538182 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -12.837 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -128.985212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.985212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.985212 (E_RNA) where: Base-Base interactions energy: -48.387 where: short stacking energy: -47.494 Base-Backbone interact. energy: -0.138 local terms energy: -80.460629 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -11.197 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: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -275.780435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.780435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.780435 (E_RNA) where: Base-Base interactions energy: -159.538 where: short stacking energy: -125.275 Base-Backbone interact. energy: 0.864 local terms energy: -117.106605 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -236.474861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.474861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.474861 (E_RNA) where: Base-Base interactions energy: -128.638 where: short stacking energy: -119.498 Base-Backbone interact. energy: -0.417 local terms energy: -107.419196 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -181.066910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.066910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.066910 (E_RNA) where: Base-Base interactions energy: -92.595 where: short stacking energy: -84.696 Base-Backbone interact. energy: -0.534 local terms energy: -87.937124 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -14.944 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: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -194.994998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.994998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.994998 (E_RNA) where: Base-Base interactions energy: -98.413 where: short stacking energy: -94.558 Base-Backbone interact. energy: -0.035 local terms energy: -96.547517 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -173.874320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.874320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.874320 (E_RNA) where: Base-Base interactions energy: -88.268 where: short stacking energy: -84.356 Base-Backbone interact. energy: -0.361 local terms energy: -85.245364 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -14.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -143.351105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.351105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.351105 (E_RNA) where: Base-Base interactions energy: -64.475 where: short stacking energy: -60.554 Base-Backbone interact. energy: -0.580 local terms energy: -78.295536 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -9.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -141.907845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.907845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.907845 (E_RNA) where: Base-Base interactions energy: -55.171 where: short stacking energy: -49.140 Base-Backbone interact. energy: -0.640 local terms energy: -86.096055 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -6.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -128.814126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.814126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.814126 (E_RNA) where: Base-Base interactions energy: -47.658 where: short stacking energy: -47.194 Base-Backbone interact. energy: -0.268 local terms energy: -80.888579 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -0.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -126.819735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.819735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.819735 (E_RNA) where: Base-Base interactions energy: -50.039 where: short stacking energy: -49.769 Base-Backbone interact. energy: -0.231 local terms energy: -76.549129 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -112.329725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.329725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.329725 (E_RNA) where: Base-Base interactions energy: -35.114 where: short stacking energy: -33.770 Base-Backbone interact. energy: -0.155 local terms energy: -77.060428 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: 0.236 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: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -270.117903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.117903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.117903 (E_RNA) where: Base-Base interactions energy: -149.667 where: short stacking energy: -122.088 Base-Backbone interact. energy: -2.526 local terms energy: -117.924403 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -231.520674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.520674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.520674 (E_RNA) where: Base-Base interactions energy: -127.412 where: short stacking energy: -116.389 Base-Backbone interact. energy: -0.824 local terms energy: -103.284838 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -181.598944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.598944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.598944 (E_RNA) where: Base-Base interactions energy: -88.874 where: short stacking energy: -83.343 Base-Backbone interact. energy: -0.107 local terms energy: -92.617760 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -10.258 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: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -194.330822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.330822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.330822 (E_RNA) where: Base-Base interactions energy: -85.957 where: short stacking energy: -83.329 Base-Backbone interact. energy: -0.101 local terms energy: -108.273056 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -19.138 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: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -182.181509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.181509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.181509 (E_RNA) where: Base-Base interactions energy: -82.462 where: short stacking energy: -80.107 Base-Backbone interact. energy: -0.143 local terms energy: -99.576548 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -150.841103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.841103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.841103 (E_RNA) where: Base-Base interactions energy: -66.626 where: short stacking energy: -65.146 Base-Backbone interact. energy: -0.564 local terms energy: -83.651322 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -11.912 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: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -150.343655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.343655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.343655 (E_RNA) where: Base-Base interactions energy: -65.878 where: short stacking energy: -62.035 Base-Backbone interact. energy: -0.138 local terms energy: -84.327526 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -13.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -125.874930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.874930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.874930 (E_RNA) where: Base-Base interactions energy: -52.058 where: short stacking energy: -50.031 Base-Backbone interact. energy: -1.065 local terms energy: -72.752566 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -9.137 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: 289 Temperature: 1.300000 Total energy: -133.538883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.538883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.538883 (E_RNA) where: Base-Base interactions energy: -58.184 where: short stacking energy: -55.415 Base-Backbone interact. energy: -0.477 local terms energy: -74.878174 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -5.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -111.268638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.268638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.268638 (E_RNA) where: Base-Base interactions energy: -45.558 where: short stacking energy: -39.684 Base-Backbone interact. energy: -1.467 local terms energy: -64.244036 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -10.344 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: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -262.836742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.836742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.836742 (E_RNA) where: Base-Base interactions energy: -143.140 where: short stacking energy: -117.665 Base-Backbone interact. energy: -1.231 local terms energy: -118.465990 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -219.695784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.695784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.695784 (E_RNA) where: Base-Base interactions energy: -112.800 where: short stacking energy: -103.354 Base-Backbone interact. energy: -1.002 local terms energy: -105.894076 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -208.230916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.230916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.230916 (E_RNA) where: Base-Base interactions energy: -99.872 where: short stacking energy: -97.628 Base-Backbone interact. energy: 0.839 local terms energy: -109.198264 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -183.658399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.658399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.658399 (E_RNA) where: Base-Base interactions energy: -83.968 where: short stacking energy: -82.106 Base-Backbone interact. energy: -0.869 local terms energy: -98.821751 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -159.712188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.712188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.712188 (E_RNA) where: Base-Base interactions energy: -72.588 where: short stacking energy: -72.588 Base-Backbone interact. energy: -0.221 local terms energy: -86.902998 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -10.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -170.381332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.381332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.381332 (E_RNA) where: Base-Base interactions energy: -84.637 where: short stacking energy: -80.706 Base-Backbone interact. energy: 1.024 local terms energy: -86.768963 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -140.393350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.393350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.393350 (E_RNA) where: Base-Base interactions energy: -55.151 where: short stacking energy: -54.512 Base-Backbone interact. energy: -0.165 local terms energy: -85.077366 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -9.632 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: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -131.840854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.840854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.840854 (E_RNA) where: Base-Base interactions energy: -59.654 where: short stacking energy: -56.917 Base-Backbone interact. energy: -0.883 local terms energy: -71.304052 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -6.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -136.096338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.096338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.096338 (E_RNA) where: Base-Base interactions energy: -56.854 where: short stacking energy: -55.453 Base-Backbone interact. energy: -0.185 local terms energy: -79.056774 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -2.434 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: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -118.888957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.888957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.888957 (E_RNA) where: Base-Base interactions energy: -50.782 where: short stacking energy: -48.925 Base-Backbone interact. energy: -0.102 local terms energy: -68.004820 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: 2.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -270.604809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.604809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.604809 (E_RNA) where: Base-Base interactions energy: -155.096 where: short stacking energy: -134.482 Base-Backbone interact. energy: -2.096 local terms energy: -113.412277 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -215.880449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.880449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.880449 (E_RNA) where: Base-Base interactions energy: -106.347 where: short stacking energy: -98.622 Base-Backbone interact. energy: -0.151 local terms energy: -109.382738 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -19.182 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: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -200.317672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.317672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.317672 (E_RNA) where: Base-Base interactions energy: -100.828 where: short stacking energy: -94.032 Base-Backbone interact. energy: 0.737 local terms energy: -100.226556 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -20.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -189.292426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.292426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.292426 (E_RNA) where: Base-Base interactions energy: -85.694 where: short stacking energy: -84.148 Base-Backbone interact. energy: -0.537 local terms energy: -103.061772 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -22.401 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: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -164.207137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.207137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.207137 (E_RNA) where: Base-Base interactions energy: -72.437 where: short stacking energy: -69.549 Base-Backbone interact. energy: -0.223 local terms energy: -91.547335 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -15.968 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: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -154.490122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.490122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.490122 (E_RNA) where: Base-Base interactions energy: -68.569 where: short stacking energy: -68.569 Base-Backbone interact. energy: -0.144 local terms energy: -85.777710 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -7.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -134.736251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.736251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.736251 (E_RNA) where: Base-Base interactions energy: -60.116 where: short stacking energy: -60.116 Base-Backbone interact. energy: -0.340 local terms energy: -74.279818 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -132.933507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.933507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.933507 (E_RNA) where: Base-Base interactions energy: -62.827 where: short stacking energy: -55.915 Base-Backbone interact. energy: -0.553 local terms energy: -69.553587 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -126.291825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.291825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.291825 (E_RNA) where: Base-Base interactions energy: -53.715 where: short stacking energy: -56.115 Base-Backbone interact. energy: -0.303 local terms energy: -72.273910 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -12.391 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: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -129.704768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.704768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.704768 (E_RNA) where: Base-Base interactions energy: -57.760 where: short stacking energy: -57.500 Base-Backbone interact. energy: -1.239 local terms energy: -70.706030 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -5.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -272.790255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.790255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.790255 (E_RNA) where: Base-Base interactions energy: -150.052 where: short stacking energy: -121.917 Base-Backbone interact. energy: -0.700 local terms energy: -122.038748 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -218.185498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.185498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.185498 (E_RNA) where: Base-Base interactions energy: -113.624 where: short stacking energy: -107.130 Base-Backbone interact. energy: -0.119 local terms energy: -104.442548 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -177.864734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.864734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.864734 (E_RNA) where: Base-Base interactions energy: -79.920 where: short stacking energy: -79.418 Base-Backbone interact. energy: -1.736 local terms energy: -96.208538 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -9.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -178.134092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.134092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.134092 (E_RNA) where: Base-Base interactions energy: -86.456 where: short stacking energy: -74.552 Base-Backbone interact. energy: 1.128 local terms energy: -92.806864 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -160.649177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.649177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.649177 (E_RNA) where: Base-Base interactions energy: -75.430 where: short stacking energy: -74.395 Base-Backbone interact. energy: -0.220 local terms energy: -84.998467 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -12.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -160.483567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.483567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.483567 (E_RNA) where: Base-Base interactions energy: -79.476 where: short stacking energy: -79.476 Base-Backbone interact. energy: 0.338 local terms energy: -81.345409 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -12.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -144.279053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.279053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.279053 (E_RNA) where: Base-Base interactions energy: -67.664 where: short stacking energy: -65.287 Base-Backbone interact. energy: -0.077 local terms energy: -76.538492 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -9.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -145.347270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.347270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.347270 (E_RNA) where: Base-Base interactions energy: -69.602 where: short stacking energy: -69.278 Base-Backbone interact. energy: -0.438 local terms energy: -75.307427 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -124.516618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.516618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.516618 (E_RNA) where: Base-Base interactions energy: -52.640 where: short stacking energy: -52.893 Base-Backbone interact. energy: -0.481 local terms energy: -71.396205 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -4.066 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: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -120.687685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.687685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.687685 (E_RNA) where: Base-Base interactions energy: -51.566 where: short stacking energy: -50.497 Base-Backbone interact. energy: 1.005 local terms energy: -70.125999 where: bonds (distance) C4'-P energy: -10.320 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -9.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -281.964550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.964550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.964550 (E_RNA) where: Base-Base interactions energy: -158.397 where: short stacking energy: -128.928 Base-Backbone interact. energy: -1.954 local terms energy: -121.612633 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -204.394017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.394017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.394017 (E_RNA) where: Base-Base interactions energy: -97.898 where: short stacking energy: -97.898 Base-Backbone interact. energy: -0.937 local terms energy: -105.559359 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -179.094507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.094507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.094507 (E_RNA) where: Base-Base interactions energy: -91.005 where: short stacking energy: -87.708 Base-Backbone interact. energy: -0.183 local terms energy: -87.906285 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -15.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -178.608255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.608255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.608255 (E_RNA) where: Base-Base interactions energy: -87.719 where: short stacking energy: -86.148 Base-Backbone interact. energy: -0.007 local terms energy: -90.882765 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -13.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -187.985000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.985000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.985000 (E_RNA) where: Base-Base interactions energy: -102.148 where: short stacking energy: -89.721 Base-Backbone interact. energy: 1.209 local terms energy: -87.045064 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -11.639 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: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -175.626079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.626079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.626079 (E_RNA) where: Base-Base interactions energy: -85.397 where: short stacking energy: -84.563 Base-Backbone interact. energy: -0.230 local terms energy: -89.998672 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -147.872294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.872294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.872294 (E_RNA) where: Base-Base interactions energy: -61.499 where: short stacking energy: -61.499 Base-Backbone interact. energy: -0.067 local terms energy: -86.306849 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -13.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -135.430533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.430533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.430533 (E_RNA) where: Base-Base interactions energy: -68.343 where: short stacking energy: -68.343 Base-Backbone interact. energy: -0.145 local terms energy: -66.941955 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -8.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -144.619038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.619038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.619038 (E_RNA) where: Base-Base interactions energy: -64.565 where: short stacking energy: -64.565 Base-Backbone interact. energy: -0.115 local terms energy: -79.939516 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -11.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -109.035159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.035159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.035159 (E_RNA) where: Base-Base interactions energy: -54.039 where: short stacking energy: -53.760 Base-Backbone interact. energy: -0.145 local terms energy: -54.850768 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -9.903 flat angles P-C4'-P energy: -8.720 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: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -271.462249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.462249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.462249 (E_RNA) where: Base-Base interactions energy: -156.874 where: short stacking energy: -127.891 Base-Backbone interact. energy: -0.685 local terms energy: -113.903738 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -199.960314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.960314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.960314 (E_RNA) where: Base-Base interactions energy: -97.909 where: short stacking energy: -89.222 Base-Backbone interact. energy: -0.905 local terms energy: -101.146640 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -16.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -191.746958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.746958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.746958 (E_RNA) where: Base-Base interactions energy: -99.455 where: short stacking energy: -94.521 Base-Backbone interact. energy: -0.482 local terms energy: -91.809417 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -14.195 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: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -167.928450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.928450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.928450 (E_RNA) where: Base-Base interactions energy: -80.964 where: short stacking energy: -77.637 Base-Backbone interact. energy: -0.285 local terms energy: -86.679377 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -13.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -170.657347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.657347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.657347 (E_RNA) where: Base-Base interactions energy: -84.026 where: short stacking energy: -84.026 Base-Backbone interact. energy: -0.096 local terms energy: -86.535488 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -10.602 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: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -170.260247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.260247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.260247 (E_RNA) where: Base-Base interactions energy: -81.615 where: short stacking energy: -69.337 Base-Backbone interact. energy: 0.461 local terms energy: -89.106772 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -12.246 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: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -149.699276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.699276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.699276 (E_RNA) where: Base-Base interactions energy: -74.408 where: short stacking energy: -60.717 Base-Backbone interact. energy: -0.841 local terms energy: -74.449468 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -7.086 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: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -148.257222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.257222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.257222 (E_RNA) where: Base-Base interactions energy: -68.970 where: short stacking energy: -68.970 Base-Backbone interact. energy: -0.190 local terms energy: -79.097367 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -11.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -117.602762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.602762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.602762 (E_RNA) where: Base-Base interactions energy: -52.661 where: short stacking energy: -48.062 Base-Backbone interact. energy: -0.319 local terms energy: -64.623149 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -8.586 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -4.456 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: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -120.407667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.407667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.407667 (E_RNA) where: Base-Base interactions energy: -47.035 where: short stacking energy: -44.902 Base-Backbone interact. energy: -1.044 local terms energy: -72.328937 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -270.080698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.080698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.080698 (E_RNA) where: Base-Base interactions energy: -153.885 where: short stacking energy: -122.927 Base-Backbone interact. energy: 0.534 local terms energy: -116.728842 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -30.069 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: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -200.167103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.167103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.167103 (E_RNA) where: Base-Base interactions energy: -101.714 where: short stacking energy: -101.714 Base-Backbone interact. energy: 0.571 local terms energy: -99.023732 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -25.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -193.070782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.070782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.070782 (E_RNA) where: Base-Base interactions energy: -96.717 where: short stacking energy: -92.232 Base-Backbone interact. energy: -0.378 local terms energy: -95.976427 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -13.694 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: 295 Temperature: 1.050000 Total energy: -165.524609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.524609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.524609 (E_RNA) where: Base-Base interactions energy: -72.731 where: short stacking energy: -71.486 Base-Backbone interact. energy: -0.077 local terms energy: -92.716646 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -176.639673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.639673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.639673 (E_RNA) where: Base-Base interactions energy: -84.827 where: short stacking energy: -83.727 Base-Backbone interact. energy: -0.161 local terms energy: -91.651975 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -18.683 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: 295 Temperature: 1.150000 Total energy: -171.831216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.831216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.831216 (E_RNA) where: Base-Base interactions energy: -76.000 where: short stacking energy: -76.000 Base-Backbone interact. energy: -0.287 local terms energy: -95.544852 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -136.131798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.131798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.131798 (E_RNA) where: Base-Base interactions energy: -56.462 where: short stacking energy: -54.970 Base-Backbone interact. energy: 1.979 local terms energy: -81.649417 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -15.859 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: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -138.995205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.995205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.995205 (E_RNA) where: Base-Base interactions energy: -70.132 where: short stacking energy: -70.132 Base-Backbone interact. energy: -0.217 local terms energy: -68.646220 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -6.705 tors. eta vs tors. theta energy: -11.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -133.529724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.529724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.529724 (E_RNA) where: Base-Base interactions energy: -64.326 where: short stacking energy: -62.508 Base-Backbone interact. energy: 0.182 local terms energy: -69.386479 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -7.198 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: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -121.947364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.947364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.947364 (E_RNA) where: Base-Base interactions energy: -55.295 where: short stacking energy: -54.171 Base-Backbone interact. energy: 0.813 local terms energy: -67.464916 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -275.503751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.503751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.503751 (E_RNA) where: Base-Base interactions energy: -167.368 where: short stacking energy: -117.304 Base-Backbone interact. energy: -0.929 local terms energy: -107.206732 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -30.368 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: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -203.753684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.753684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.753684 (E_RNA) where: Base-Base interactions energy: -94.165 where: short stacking energy: -92.477 Base-Backbone interact. energy: -0.046 local terms energy: -109.542605 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -18.244 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: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -204.879202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.879202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.879202 (E_RNA) where: Base-Base interactions energy: -102.514 where: short stacking energy: -99.583 Base-Backbone interact. energy: -0.054 local terms energy: -102.310853 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -15.693 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: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -177.194775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.194775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.194775 (E_RNA) where: Base-Base interactions energy: -82.834 where: short stacking energy: -74.995 Base-Backbone interact. energy: 0.076 local terms energy: -94.436775 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -181.852311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.852311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.852311 (E_RNA) where: Base-Base interactions energy: -87.183 where: short stacking energy: -83.315 Base-Backbone interact. energy: 0.131 local terms energy: -94.801067 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -143.022511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.022511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.022511 (E_RNA) where: Base-Base interactions energy: -57.474 where: short stacking energy: -52.260 Base-Backbone interact. energy: -0.882 local terms energy: -84.665796 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -16.552 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: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -145.304916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.304916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.304916 (E_RNA) where: Base-Base interactions energy: -67.838 where: short stacking energy: -67.609 Base-Backbone interact. energy: -0.181 local terms energy: -77.285503 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -9.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -128.754469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.754469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.754469 (E_RNA) where: Base-Base interactions energy: -57.717 where: short stacking energy: -54.807 Base-Backbone interact. energy: -0.142 local terms energy: -70.895052 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -7.689 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: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -135.199556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.199556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.199556 (E_RNA) where: Base-Base interactions energy: -59.506 where: short stacking energy: -58.339 Base-Backbone interact. energy: -0.189 local terms energy: -75.504186 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -11.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -107.407901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.407901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.407901 (E_RNA) where: Base-Base interactions energy: -38.499 where: short stacking energy: -38.499 Base-Backbone interact. energy: -0.153 local terms energy: -68.755361 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -14.936 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: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -273.935396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.935396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.935396 (E_RNA) where: Base-Base interactions energy: -157.453 where: short stacking energy: -109.101 Base-Backbone interact. energy: -1.225 local terms energy: -115.257355 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -28.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -215.428140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.428140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.428140 (E_RNA) where: Base-Base interactions energy: -114.621 where: short stacking energy: -94.602 Base-Backbone interact. energy: -0.823 local terms energy: -99.984600 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -22.505 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: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -206.306025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.306025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.306025 (E_RNA) where: Base-Base interactions energy: -113.438 where: short stacking energy: -113.438 Base-Backbone interact. energy: -0.040 local terms energy: -92.827748 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -6.715 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: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -186.067633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.067633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.067633 (E_RNA) where: Base-Base interactions energy: -88.842 where: short stacking energy: -86.357 Base-Backbone interact. energy: -0.072 local terms energy: -97.153685 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -11.334 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: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -151.324912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.324912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.324912 (E_RNA) where: Base-Base interactions energy: -71.831 where: short stacking energy: -59.502 Base-Backbone interact. energy: -0.707 local terms energy: -78.786416 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -14.028 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: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -150.740974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.740974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.740974 (E_RNA) where: Base-Base interactions energy: -66.351 where: short stacking energy: -61.894 Base-Backbone interact. energy: -0.207 local terms energy: -84.183254 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -10.182 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: 297 Temperature: 1.200000 Total energy: -145.536868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.536868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.536868 (E_RNA) where: Base-Base interactions energy: -59.623 where: short stacking energy: -52.879 Base-Backbone interact. energy: -0.876 local terms energy: -85.038315 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -137.470433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.470433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.470433 (E_RNA) where: Base-Base interactions energy: -59.080 where: short stacking energy: -56.945 Base-Backbone interact. energy: -0.080 local terms energy: -78.310330 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -6.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -125.992441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.992441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.992441 (E_RNA) where: Base-Base interactions energy: -45.578 where: short stacking energy: -42.673 Base-Backbone interact. energy: -0.237 local terms energy: -80.178056 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -118.772756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.772756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.772756 (E_RNA) where: Base-Base interactions energy: -50.641 where: short stacking energy: -50.641 Base-Backbone interact. energy: -0.046 local terms energy: -68.085858 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -5.427 tors. eta vs tors. theta energy: -6.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -284.614972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.614972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.614972 (E_RNA) where: Base-Base interactions energy: -169.817 where: short stacking energy: -115.321 Base-Backbone interact. energy: 0.497 local terms energy: -115.294284 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -230.541917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.541917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.541917 (E_RNA) where: Base-Base interactions energy: -123.981 where: short stacking energy: -109.167 Base-Backbone interact. energy: -0.550 local terms energy: -106.011654 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -25.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -173.877314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.877314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.877314 (E_RNA) where: Base-Base interactions energy: -80.974 where: short stacking energy: -78.057 Base-Backbone interact. energy: -0.383 local terms energy: -92.520233 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -15.292 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: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -174.819144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.819144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.819144 (E_RNA) where: Base-Base interactions energy: -75.718 where: short stacking energy: -75.718 Base-Backbone interact. energy: -0.860 local terms energy: -98.240669 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -13.287 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: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -165.137508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.137508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.137508 (E_RNA) where: Base-Base interactions energy: -79.688 where: short stacking energy: -77.980 Base-Backbone interact. energy: -0.892 local terms energy: -84.557273 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -12.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -171.187809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.187809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.187809 (E_RNA) where: Base-Base interactions energy: -82.033 where: short stacking energy: -75.705 Base-Backbone interact. energy: 1.522 local terms energy: -90.676655 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -20.090 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: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -149.430780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.430780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.430780 (E_RNA) where: Base-Base interactions energy: -71.468 where: short stacking energy: -71.468 Base-Backbone interact. energy: -0.207 local terms energy: -77.755463 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -8.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -140.168903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.168903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.168903 (E_RNA) where: Base-Base interactions energy: -66.891 where: short stacking energy: -63.714 Base-Backbone interact. energy: 2.009 local terms energy: -75.286678 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -5.248 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: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -140.501610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.501610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.501610 (E_RNA) where: Base-Base interactions energy: -66.443 where: short stacking energy: -56.078 Base-Backbone interact. energy: 0.855 local terms energy: -74.912988 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -8.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -131.722027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.722027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.722027 (E_RNA) where: Base-Base interactions energy: -59.463 where: short stacking energy: -53.015 Base-Backbone interact. energy: -1.678 local terms energy: -70.581300 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -290.657678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.657678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.657678 (E_RNA) where: Base-Base interactions energy: -172.246 where: short stacking energy: -117.521 Base-Backbone interact. energy: -1.598 local terms energy: -116.814227 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -28.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -232.969644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.969644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.969644 (E_RNA) where: Base-Base interactions energy: -121.349 where: short stacking energy: -112.807 Base-Backbone interact. energy: -0.295 local terms energy: -111.325299 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -193.861286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.861286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.861286 (E_RNA) where: Base-Base interactions energy: -96.423 where: short stacking energy: -94.521 Base-Backbone interact. energy: -0.071 local terms energy: -97.366977 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -180.836690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.836690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.836690 (E_RNA) where: Base-Base interactions energy: -93.530 where: short stacking energy: -91.713 Base-Backbone interact. energy: -0.204 local terms energy: -87.103418 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -173.818829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.818829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.818829 (E_RNA) where: Base-Base interactions energy: -86.175 where: short stacking energy: -84.274 Base-Backbone interact. energy: -0.150 local terms energy: -87.493116 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -14.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -162.985405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.985405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.985405 (E_RNA) where: Base-Base interactions energy: -68.220 where: short stacking energy: -67.983 Base-Backbone interact. energy: -0.002 local terms energy: -94.763376 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -13.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -143.785646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.785646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.785646 (E_RNA) where: Base-Base interactions energy: -60.610 where: short stacking energy: -60.610 Base-Backbone interact. energy: -0.201 local terms energy: -82.974835 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -10.872 flat angles P-C4'-P energy: -15.581 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: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -130.690122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.690122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.690122 (E_RNA) where: Base-Base interactions energy: -43.446 where: short stacking energy: -43.155 Base-Backbone interact. energy: -0.223 local terms energy: -87.021925 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -9.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -122.808976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.808976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.808976 (E_RNA) where: Base-Base interactions energy: -69.642 where: short stacking energy: -64.785 Base-Backbone interact. energy: -0.325 local terms energy: -52.842029 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -8.659 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -120.533364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.533364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.533364 (E_RNA) where: Base-Base interactions energy: -45.996 where: short stacking energy: -45.996 Base-Backbone interact. energy: -0.234 local terms energy: -74.303587 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -305.224160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.224160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.224160 (E_RNA) where: Base-Base interactions energy: -185.964 where: short stacking energy: -118.544 Base-Backbone interact. energy: -1.666 local terms energy: -117.594444 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -31.305 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: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -234.336777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.336777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.336777 (E_RNA) where: Base-Base interactions energy: -129.738 where: short stacking energy: -120.562 Base-Backbone interact. energy: -0.137 local terms energy: -104.462534 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -182.357479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.357479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.357479 (E_RNA) where: Base-Base interactions energy: -86.897 where: short stacking energy: -82.144 Base-Backbone interact. energy: -1.297 local terms energy: -94.163315 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -9.681 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: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -191.094267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.094267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.094267 (E_RNA) where: Base-Base interactions energy: -91.579 where: short stacking energy: -91.454 Base-Backbone interact. energy: -0.020 local terms energy: -99.495228 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -171.126739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.126739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.126739 (E_RNA) where: Base-Base interactions energy: -80.135 where: short stacking energy: -80.135 Base-Backbone interact. energy: -0.094 local terms energy: -90.897743 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -12.725 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: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -153.531412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.531412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.531412 (E_RNA) where: Base-Base interactions energy: -58.288 where: short stacking energy: -58.288 Base-Backbone interact. energy: -0.782 local terms energy: -94.460948 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -145.972312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.972312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.972312 (E_RNA) where: Base-Base interactions energy: -74.222 where: short stacking energy: -72.854 Base-Backbone interact. energy: -0.168 local terms energy: -71.582638 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -132.336320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.336320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.336320 (E_RNA) where: Base-Base interactions energy: -59.326 where: short stacking energy: -59.131 Base-Backbone interact. energy: 0.870 local terms energy: -73.880404 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -7.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -126.206203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.206203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.206203 (E_RNA) where: Base-Base interactions energy: -53.648 where: short stacking energy: -50.849 Base-Backbone interact. energy: 2.100 local terms energy: -74.658098 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -2.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -108.093052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.093052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.093052 (E_RNA) where: Base-Base interactions energy: -37.110 where: short stacking energy: -35.620 Base-Backbone interact. energy: -0.653 local terms energy: -70.329923 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -8.880 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: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -298.205115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.205115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.205115 (E_RNA) where: Base-Base interactions energy: -173.264 where: short stacking energy: -114.087 Base-Backbone interact. energy: -2.545 local terms energy: -122.396496 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -225.020890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.020890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.020890 (E_RNA) where: Base-Base interactions energy: -116.421 where: short stacking energy: -107.467 Base-Backbone interact. energy: -0.225 local terms energy: -108.374696 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -203.084983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.084983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.084983 (E_RNA) where: Base-Base interactions energy: -105.135 where: short stacking energy: -103.646 Base-Backbone interact. energy: -0.113 local terms energy: -97.837094 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -197.093987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.093987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.093987 (E_RNA) where: Base-Base interactions energy: -98.806 where: short stacking energy: -98.806 Base-Backbone interact. energy: 0.473 local terms energy: -98.761380 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -194.223380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.223380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.223380 (E_RNA) where: Base-Base interactions energy: -95.531 where: short stacking energy: -95.531 Base-Backbone interact. energy: -0.162 local terms energy: -98.530502 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -158.138064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.138064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.138064 (E_RNA) where: Base-Base interactions energy: -68.887 where: short stacking energy: -66.208 Base-Backbone interact. energy: -0.340 local terms energy: -88.911402 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -14.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -137.212303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.212303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.212303 (E_RNA) where: Base-Base interactions energy: -57.588 where: short stacking energy: -57.097 Base-Backbone interact. energy: -0.242 local terms energy: -79.382993 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -127.608579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.608579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.608579 (E_RNA) where: Base-Base interactions energy: -49.412 where: short stacking energy: -48.386 Base-Backbone interact. energy: -0.375 local terms energy: -77.821602 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -4.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -119.512359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.512359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.512359 (E_RNA) where: Base-Base interactions energy: -42.420 where: short stacking energy: -42.420 Base-Backbone interact. energy: -0.384 local terms energy: -76.708938 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -3.563 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: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -126.161510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.161510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.161510 (E_RNA) where: Base-Base interactions energy: -50.817 where: short stacking energy: -50.659 Base-Backbone interact. energy: -0.037 local terms energy: -75.307338 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -7.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -278.732030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.732030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.732030 (E_RNA) where: Base-Base interactions energy: -164.775 where: short stacking energy: -115.863 Base-Backbone interact. energy: -1.719 local terms energy: -112.238323 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -218.958701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.958701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.958701 (E_RNA) where: Base-Base interactions energy: -111.444 where: short stacking energy: -108.828 Base-Backbone interact. energy: -0.221 local terms energy: -107.293529 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -23.822 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: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -206.992225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.992225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.992225 (E_RNA) where: Base-Base interactions energy: -94.409 where: short stacking energy: -94.409 Base-Backbone interact. energy: -0.003 local terms energy: -112.580866 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -23.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -189.061562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.061562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.061562 (E_RNA) where: Base-Base interactions energy: -91.931 where: short stacking energy: -90.403 Base-Backbone interact. energy: -0.024 local terms energy: -97.106270 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -180.322375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.322375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.322375 (E_RNA) where: Base-Base interactions energy: -88.835 where: short stacking energy: -87.226 Base-Backbone interact. energy: 0.619 local terms energy: -92.106952 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -19.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -166.506173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.506173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.506173 (E_RNA) where: Base-Base interactions energy: -80.742 where: short stacking energy: -71.948 Base-Backbone interact. energy: -1.008 local terms energy: -84.756386 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -10.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -140.682169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.682169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.682169 (E_RNA) where: Base-Base interactions energy: -60.395 where: short stacking energy: -60.695 Base-Backbone interact. energy: 0.938 local terms energy: -81.224929 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -9.055 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: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -140.801979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.801979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.801979 (E_RNA) where: Base-Base interactions energy: -56.003 where: short stacking energy: -56.003 Base-Backbone interact. energy: -0.168 local terms energy: -84.631461 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -7.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -129.786493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.786493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.786493 (E_RNA) where: Base-Base interactions energy: -58.253 where: short stacking energy: -53.829 Base-Backbone interact. energy: -0.119 local terms energy: -71.414000 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -124.681597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.681597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.681597 (E_RNA) where: Base-Base interactions energy: -55.692 where: short stacking energy: -55.400 Base-Backbone interact. energy: -0.351 local terms energy: -68.638061 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -5.597 tors. eta vs tors. theta energy: -13.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -286.968817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.968817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.968817 (E_RNA) where: Base-Base interactions energy: -166.189 where: short stacking energy: -116.790 Base-Backbone interact. energy: -1.326 local terms energy: -119.453859 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -210.778625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.778625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.778625 (E_RNA) where: Base-Base interactions energy: -105.259 where: short stacking energy: -105.259 Base-Backbone interact. energy: -0.004 local terms energy: -105.515067 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -25.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -225.441760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.441760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.441760 (E_RNA) where: Base-Base interactions energy: -114.756 where: short stacking energy: -109.892 Base-Backbone interact. energy: -0.445 local terms energy: -110.241032 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -191.317926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.317926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.317926 (E_RNA) where: Base-Base interactions energy: -93.070 where: short stacking energy: -85.966 Base-Backbone interact. energy: -0.015 local terms energy: -98.232421 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -149.697461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.697461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.697461 (E_RNA) where: Base-Base interactions energy: -62.480 where: short stacking energy: -62.480 Base-Backbone interact. energy: -0.160 local terms energy: -87.057421 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -142.338701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.338701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.338701 (E_RNA) where: Base-Base interactions energy: -56.030 where: short stacking energy: -48.607 Base-Backbone interact. energy: -0.732 local terms energy: -85.576670 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -13.874 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: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -148.414329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.414329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.414329 (E_RNA) where: Base-Base interactions energy: -63.406 where: short stacking energy: -63.539 Base-Backbone interact. energy: -0.696 local terms energy: -84.312268 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -15.219 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: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -138.608589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.608589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.608589 (E_RNA) where: Base-Base interactions energy: -55.810 where: short stacking energy: -55.810 Base-Backbone interact. energy: -1.724 local terms energy: -81.074151 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -12.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -135.331160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.331160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.331160 (E_RNA) where: Base-Base interactions energy: -62.085 where: short stacking energy: -60.049 Base-Backbone interact. energy: -0.354 local terms energy: -72.892125 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -4.894 tors. eta vs tors. theta energy: -9.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -113.700120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.700120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.700120 (E_RNA) where: Base-Base interactions energy: -53.545 where: short stacking energy: -46.662 Base-Backbone interact. energy: 0.040 local terms energy: -60.195280 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -1.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -298.761657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.761657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.761657 (E_RNA) where: Base-Base interactions energy: -182.336 where: short stacking energy: -120.083 Base-Backbone interact. energy: -1.512 local terms energy: -114.912875 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -30.562 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: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -208.280632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.280632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.280632 (E_RNA) where: Base-Base interactions energy: -101.197 where: short stacking energy: -101.197 Base-Backbone interact. energy: -0.073 local terms energy: -107.010622 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -24.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -186.406617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.406617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.406617 (E_RNA) where: Base-Base interactions energy: -99.151 where: short stacking energy: -88.185 Base-Backbone interact. energy: -0.981 local terms energy: -86.274684 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -13.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -206.883033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.883033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.883033 (E_RNA) where: Base-Base interactions energy: -108.196 where: short stacking energy: -92.209 Base-Backbone interact. energy: -0.366 local terms energy: -98.320894 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -23.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -158.725056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.725056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.725056 (E_RNA) where: Base-Base interactions energy: -77.254 where: short stacking energy: -71.436 Base-Backbone interact. energy: -0.026 local terms energy: -81.445534 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -11.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -166.751717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.751717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.751717 (E_RNA) where: Base-Base interactions energy: -73.346 where: short stacking energy: -70.335 Base-Backbone interact. energy: -0.156 local terms energy: -93.249511 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -15.754 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: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -139.846474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.846474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.846474 (E_RNA) where: Base-Base interactions energy: -55.956 where: short stacking energy: -52.562 Base-Backbone interact. energy: -0.052 local terms energy: -83.838456 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -11.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -114.022502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.022502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.022502 (E_RNA) where: Base-Base interactions energy: -50.762 where: short stacking energy: -44.209 Base-Backbone interact. energy: 1.777 local terms energy: -65.036653 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -4.661 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: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -131.840081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.840081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.840081 (E_RNA) where: Base-Base interactions energy: -57.566 where: short stacking energy: -57.318 Base-Backbone interact. energy: -0.259 local terms energy: -74.015104 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -122.460417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.460417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.460417 (E_RNA) where: Base-Base interactions energy: -49.073 where: short stacking energy: -49.073 Base-Backbone interact. energy: -0.661 local terms energy: -72.726116 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: 0.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -291.571525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.571525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.571525 (E_RNA) where: Base-Base interactions energy: -178.269 where: short stacking energy: -119.983 Base-Backbone interact. energy: -3.592 local terms energy: -109.711047 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -30.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -207.831385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.831385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.831385 (E_RNA) where: Base-Base interactions energy: -101.338 where: short stacking energy: -101.338 Base-Backbone interact. energy: -0.004 local terms energy: -106.489555 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -216.797337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.797337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.797337 (E_RNA) where: Base-Base interactions energy: -118.930 where: short stacking energy: -104.203 Base-Backbone interact. energy: -0.468 local terms energy: -97.399466 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -24.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -179.607114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.607114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.607114 (E_RNA) where: Base-Base interactions energy: -82.577 where: short stacking energy: -82.577 Base-Backbone interact. energy: -0.742 local terms energy: -96.287406 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -15.972 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: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -180.354932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.354932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.354932 (E_RNA) where: Base-Base interactions energy: -87.506 where: short stacking energy: -83.408 Base-Backbone interact. energy: -0.025 local terms energy: -92.823749 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -168.546169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.546169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.546169 (E_RNA) where: Base-Base interactions energy: -78.116 where: short stacking energy: -76.081 Base-Backbone interact. energy: -0.180 local terms energy: -90.249620 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -19.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -153.539789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.539789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.539789 (E_RNA) where: Base-Base interactions energy: -77.874 where: short stacking energy: -77.874 Base-Backbone interact. energy: 0.679 local terms energy: -76.344379 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -131.357382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.357382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.357382 (E_RNA) where: Base-Base interactions energy: -61.222 where: short stacking energy: -59.945 Base-Backbone interact. energy: -0.257 local terms energy: -69.877646 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -134.132052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.132052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.132052 (E_RNA) where: Base-Base interactions energy: -52.619 where: short stacking energy: -51.928 Base-Backbone interact. energy: -0.291 local terms energy: -81.222057 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -7.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -116.405019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.405019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.405019 (E_RNA) where: Base-Base interactions energy: -48.416 where: short stacking energy: -47.650 Base-Backbone interact. energy: 0.037 local terms energy: -68.026610 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -272.907186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.907186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.907186 (E_RNA) where: Base-Base interactions energy: -165.179 where: short stacking energy: -108.399 Base-Backbone interact. energy: -1.188 local terms energy: -106.540448 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -213.596116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.596116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.596116 (E_RNA) where: Base-Base interactions energy: -111.625 where: short stacking energy: -110.276 Base-Backbone interact. energy: -0.065 local terms energy: -101.906637 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -208.211205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.211205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.211205 (E_RNA) where: Base-Base interactions energy: -106.924 where: short stacking energy: -105.033 Base-Backbone interact. energy: -0.343 local terms energy: -100.944972 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -25.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -187.482745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.482745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.482745 (E_RNA) where: Base-Base interactions energy: -90.465 where: short stacking energy: -89.041 Base-Backbone interact. energy: -0.088 local terms energy: -96.928969 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -17.018 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: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -165.699456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.699456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.699456 (E_RNA) where: Base-Base interactions energy: -77.381 where: short stacking energy: -75.922 Base-Backbone interact. energy: 1.135 local terms energy: -89.453024 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -15.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -157.138106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.138106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.138106 (E_RNA) where: Base-Base interactions energy: -75.237 where: short stacking energy: -74.669 Base-Backbone interact. energy: -0.525 local terms energy: -81.376152 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -11.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -141.441500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.441500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.441500 (E_RNA) where: Base-Base interactions energy: -64.404 where: short stacking energy: -64.404 Base-Backbone interact. energy: 0.065 local terms energy: -77.103131 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -4.352 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: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -136.537747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.537747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.537747 (E_RNA) where: Base-Base interactions energy: -64.490 where: short stacking energy: -62.093 Base-Backbone interact. energy: -0.118 local terms energy: -71.930077 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -12.199 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: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -119.804392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.804392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.804392 (E_RNA) where: Base-Base interactions energy: -49.041 where: short stacking energy: -47.596 Base-Backbone interact. energy: -0.272 local terms energy: -70.491128 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -11.060 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: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -123.280366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.280366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.280366 (E_RNA) where: Base-Base interactions energy: -50.530 where: short stacking energy: -50.245 Base-Backbone interact. energy: -0.261 local terms energy: -72.489298 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -5.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -288.966817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.966817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.966817 (E_RNA) where: Base-Base interactions energy: -170.201 where: short stacking energy: -120.986 Base-Backbone interact. energy: -2.285 local terms energy: -116.480396 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -33.522 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: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -234.778771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.778771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.778771 (E_RNA) where: Base-Base interactions energy: -123.265 where: short stacking energy: -120.706 Base-Backbone interact. energy: -0.302 local terms energy: -111.210903 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -194.329954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.329954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.329954 (E_RNA) where: Base-Base interactions energy: -95.000 where: short stacking energy: -96.171 Base-Backbone interact. energy: -0.031 local terms energy: -99.299390 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -19.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -181.417455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.417455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.417455 (E_RNA) where: Base-Base interactions energy: -88.324 where: short stacking energy: -88.324 Base-Backbone interact. energy: -0.217 local terms energy: -92.877160 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -14.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -169.333980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.333980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.333980 (E_RNA) where: Base-Base interactions energy: -75.773 where: short stacking energy: -74.617 Base-Backbone interact. energy: -0.236 local terms energy: -93.324354 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -150.423990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.423990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.423990 (E_RNA) where: Base-Base interactions energy: -70.166 where: short stacking energy: -68.932 Base-Backbone interact. energy: -0.103 local terms energy: -80.155367 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -12.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -148.924817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.924817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.924817 (E_RNA) where: Base-Base interactions energy: -67.857 where: short stacking energy: -67.239 Base-Backbone interact. energy: -0.053 local terms energy: -81.014995 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -12.849 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: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -142.421824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.421824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.421824 (E_RNA) where: Base-Base interactions energy: -61.875 where: short stacking energy: -61.875 Base-Backbone interact. energy: -0.186 local terms energy: -80.360065 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -10.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -119.454841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.454841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.454841 (E_RNA) where: Base-Base interactions energy: -57.435 where: short stacking energy: -56.746 Base-Backbone interact. energy: -0.177 local terms energy: -61.842884 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -9.020 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: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -121.117644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.117644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.117644 (E_RNA) where: Base-Base interactions energy: -43.372 where: short stacking energy: -43.372 Base-Backbone interact. energy: -0.170 local terms energy: -77.575935 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -6.295 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: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -310.218636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.218636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.218636 (E_RNA) where: Base-Base interactions energy: -185.994 where: short stacking energy: -124.750 Base-Backbone interact. energy: -1.113 local terms energy: -123.111539 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -204.081069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.081069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.081069 (E_RNA) where: Base-Base interactions energy: -97.757 where: short stacking energy: -97.757 Base-Backbone interact. energy: 0.327 local terms energy: -106.650971 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -20.760 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: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -207.195943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.195943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.195943 (E_RNA) where: Base-Base interactions energy: -108.286 where: short stacking energy: -108.286 Base-Backbone interact. energy: -0.525 local terms energy: -98.384784 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -13.400 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: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -166.611970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.611970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.611970 (E_RNA) where: Base-Base interactions energy: -78.572 where: short stacking energy: -71.727 Base-Backbone interact. energy: -0.660 local terms energy: -87.380556 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -158.013738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.013738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.013738 (E_RNA) where: Base-Base interactions energy: -74.742 where: short stacking energy: -73.487 Base-Backbone interact. energy: -0.318 local terms energy: -82.953941 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -9.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -144.053440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.053440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.053440 (E_RNA) where: Base-Base interactions energy: -60.500 where: short stacking energy: -57.702 Base-Backbone interact. energy: 0.067 local terms energy: -83.620309 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -9.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -158.924867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.924867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.924867 (E_RNA) where: Base-Base interactions energy: -81.818 where: short stacking energy: -74.484 Base-Backbone interact. energy: -0.013 local terms energy: -77.093054 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -12.974 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -12.978 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: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -134.721070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.721070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.721070 (E_RNA) where: Base-Base interactions energy: -68.274 where: short stacking energy: -68.274 Base-Backbone interact. energy: -0.342 local terms energy: -66.104918 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -12.279 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -10.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -123.769697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.769697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.769697 (E_RNA) where: Base-Base interactions energy: -54.526 where: short stacking energy: -52.945 Base-Backbone interact. energy: -0.576 local terms energy: -68.667657 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -137.675098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.675098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.675098 (E_RNA) where: Base-Base interactions energy: -59.035 where: short stacking energy: -59.035 Base-Backbone interact. energy: -0.076 local terms energy: -78.563945 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -11.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -278.130063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.130063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.130063 (E_RNA) where: Base-Base interactions energy: -159.432 where: short stacking energy: -117.807 Base-Backbone interact. energy: -2.149 local terms energy: -116.549259 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -30.305 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: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -215.820082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.820082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.820082 (E_RNA) where: Base-Base interactions energy: -112.013 where: short stacking energy: -110.641 Base-Backbone interact. energy: -0.041 local terms energy: -103.766694 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -25.966 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: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -221.379029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.379029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.379029 (E_RNA) where: Base-Base interactions energy: -122.303 where: short stacking energy: -113.940 Base-Backbone interact. energy: -0.146 local terms energy: -98.929698 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -163.044989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.044989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.044989 (E_RNA) where: Base-Base interactions energy: -77.606 where: short stacking energy: -72.220 Base-Backbone interact. energy: -0.738 local terms energy: -84.700556 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -12.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -167.410312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.410312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.410312 (E_RNA) where: Base-Base interactions energy: -80.290 where: short stacking energy: -76.851 Base-Backbone interact. energy: -0.124 local terms energy: -86.996813 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -12.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -165.855761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.855761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.855761 (E_RNA) where: Base-Base interactions energy: -70.064 where: short stacking energy: -70.064 Base-Backbone interact. energy: 0.020 local terms energy: -95.811138 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -16.447 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: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -144.943560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.943560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.943560 (E_RNA) where: Base-Base interactions energy: -64.914 where: short stacking energy: -60.299 Base-Backbone interact. energy: -0.237 local terms energy: -79.792536 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -6.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -120.358300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.358300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.358300 (E_RNA) where: Base-Base interactions energy: -42.854 where: short stacking energy: -41.081 Base-Backbone interact. energy: -0.424 local terms energy: -77.080147 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -123.859087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.859087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.859087 (E_RNA) where: Base-Base interactions energy: -59.380 where: short stacking energy: -59.380 Base-Backbone interact. energy: -0.479 local terms energy: -64.000642 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -7.988 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: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -129.078519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.078519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.078519 (E_RNA) where: Base-Base interactions energy: -60.892 where: short stacking energy: -57.152 Base-Backbone interact. energy: 1.395 local terms energy: -69.581838 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -9.809 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: 310 Temperature: 0.900000 Total energy: -270.003733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.003733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.003733 (E_RNA) where: Base-Base interactions energy: -167.060 where: short stacking energy: -107.581 Base-Backbone interact. energy: -2.751 local terms energy: -100.192153 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -201.085979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.085979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.085979 (E_RNA) where: Base-Base interactions energy: -108.939 where: short stacking energy: -103.020 Base-Backbone interact. energy: -0.189 local terms energy: -91.958039 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -18.011 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: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -208.135430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.135430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.135430 (E_RNA) where: Base-Base interactions energy: -109.249 where: short stacking energy: -107.076 Base-Backbone interact. energy: -0.018 local terms energy: -98.868276 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -25.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -194.971562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.971562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.971562 (E_RNA) where: Base-Base interactions energy: -91.378 where: short stacking energy: -89.965 Base-Backbone interact. energy: -0.146 local terms energy: -103.447268 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -20.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -167.340489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.340489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.340489 (E_RNA) where: Base-Base interactions energy: -75.372 where: short stacking energy: -75.372 Base-Backbone interact. energy: -0.069 local terms energy: -91.899021 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -14.859 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: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -156.680794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.680794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.680794 (E_RNA) where: Base-Base interactions energy: -75.929 where: short stacking energy: -75.249 Base-Backbone interact. energy: -0.429 local terms energy: -80.322952 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -10.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -150.298763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.298763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.298763 (E_RNA) where: Base-Base interactions energy: -71.493 where: short stacking energy: -69.187 Base-Backbone interact. energy: -0.071 local terms energy: -78.735028 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -10.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -142.627259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.627259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.627259 (E_RNA) where: Base-Base interactions energy: -53.209 where: short stacking energy: -48.769 Base-Backbone interact. energy: -1.308 local terms energy: -88.110336 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -6.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -132.796313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.796313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.796313 (E_RNA) where: Base-Base interactions energy: -58.518 where: short stacking energy: -51.586 Base-Backbone interact. energy: -1.132 local terms energy: -73.146438 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -3.616 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: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -121.435275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.435275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.435275 (E_RNA) where: Base-Base interactions energy: -53.660 where: short stacking energy: -46.554 Base-Backbone interact. energy: -0.533 local terms energy: -67.242471 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -263.582844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.582844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.582844 (E_RNA) where: Base-Base interactions energy: -157.752 where: short stacking energy: -102.550 Base-Backbone interact. energy: -1.485 local terms energy: -104.345362 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -205.566723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.566723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.566723 (E_RNA) where: Base-Base interactions energy: -95.436 where: short stacking energy: -95.436 Base-Backbone interact. energy: -0.018 local terms energy: -110.113047 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -192.204486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.204486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.204486 (E_RNA) where: Base-Base interactions energy: -94.260 where: short stacking energy: -87.363 Base-Backbone interact. energy: -0.204 local terms energy: -97.740617 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -18.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -214.156571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.156571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.156571 (E_RNA) where: Base-Base interactions energy: -107.857 where: short stacking energy: -107.857 Base-Backbone interact. energy: -0.002 local terms energy: -106.297202 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -28.947 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: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -183.559092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.559092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.559092 (E_RNA) where: Base-Base interactions energy: -95.911 where: short stacking energy: -94.417 Base-Backbone interact. energy: -0.455 local terms energy: -87.192992 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -157.402020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.402020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.402020 (E_RNA) where: Base-Base interactions energy: -68.517 where: short stacking energy: -68.517 Base-Backbone interact. energy: -0.020 local terms energy: -88.864565 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -12.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -143.957621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.957621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.957621 (E_RNA) where: Base-Base interactions energy: -69.890 where: short stacking energy: -67.535 Base-Backbone interact. energy: -0.293 local terms energy: -73.774829 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -15.316 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: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -133.487911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.487911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.487911 (E_RNA) where: Base-Base interactions energy: -64.311 where: short stacking energy: -64.311 Base-Backbone interact. energy: 1.780 local terms energy: -70.957169 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -6.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -126.897531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.897531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.897531 (E_RNA) where: Base-Base interactions energy: -53.351 where: short stacking energy: -52.729 Base-Backbone interact. energy: -0.253 local terms energy: -73.293415 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -126.992167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.992167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.992167 (E_RNA) where: Base-Base interactions energy: -52.221 where: short stacking energy: -47.521 Base-Backbone interact. energy: 0.810 local terms energy: -75.581832 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -10.485 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -229.542472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.542472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.542472 (E_RNA) where: Base-Base interactions energy: -118.071 where: short stacking energy: -118.071 Base-Backbone interact. energy: -0.006 local terms energy: -111.464850 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -28.259 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: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -251.822458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.822458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.822458 (E_RNA) where: Base-Base interactions energy: -150.379 where: short stacking energy: -99.676 Base-Backbone interact. energy: 1.210 local terms energy: -102.653813 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -215.609838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.609838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.609838 (E_RNA) where: Base-Base interactions energy: -109.004 where: short stacking energy: -109.004 Base-Backbone interact. energy: -0.148 local terms energy: -106.457437 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -26.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -176.000223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.000223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.000223 (E_RNA) where: Base-Base interactions energy: -81.344 where: short stacking energy: -73.965 Base-Backbone interact. energy: -0.267 local terms energy: -94.389597 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -12.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -165.733848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.733848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.733848 (E_RNA) where: Base-Base interactions energy: -74.640 where: short stacking energy: -72.499 Base-Backbone interact. energy: -0.239 local terms energy: -90.855210 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -17.194 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: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -153.280807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.280807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.280807 (E_RNA) where: Base-Base interactions energy: -70.903 where: short stacking energy: -70.903 Base-Backbone interact. energy: -0.134 local terms energy: -82.243883 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -14.964 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: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -153.139328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.139328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.139328 (E_RNA) where: Base-Base interactions energy: -71.461 where: short stacking energy: -68.232 Base-Backbone interact. energy: -0.687 local terms energy: -80.991060 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -9.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -139.138517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.138517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.138517 (E_RNA) where: Base-Base interactions energy: -62.858 where: short stacking energy: -59.225 Base-Backbone interact. energy: -0.587 local terms energy: -75.692702 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -128.782609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.782609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.782609 (E_RNA) where: Base-Base interactions energy: -54.572 where: short stacking energy: -51.776 Base-Backbone interact. energy: 0.102 local terms energy: -74.312323 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -11.301 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: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -110.286257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.286257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.286257 (E_RNA) where: Base-Base interactions energy: -49.689 where: short stacking energy: -47.542 Base-Backbone interact. energy: 0.797 local terms energy: -61.393456 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: 9.105 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: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -229.503908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.503908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.503908 (E_RNA) where: Base-Base interactions energy: -114.466 where: short stacking energy: -109.777 Base-Backbone interact. energy: -0.048 local terms energy: -114.990288 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -15.976 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: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -213.684123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.684123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.684123 (E_RNA) where: Base-Base interactions energy: -126.597 where: short stacking energy: -103.903 Base-Backbone interact. energy: -0.519 local terms energy: -86.567429 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -20.739 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: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -219.538074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.538074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.538074 (E_RNA) where: Base-Base interactions energy: -120.688 where: short stacking energy: -117.415 Base-Backbone interact. energy: -0.123 local terms energy: -98.727268 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -189.164014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.164014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.164014 (E_RNA) where: Base-Base interactions energy: -92.267 where: short stacking energy: -92.199 Base-Backbone interact. energy: -0.189 local terms energy: -96.707593 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -182.268800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.268800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.268800 (E_RNA) where: Base-Base interactions energy: -86.215 where: short stacking energy: -86.215 Base-Backbone interact. energy: -0.028 local terms energy: -96.026566 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -12.059 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: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -152.416117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.416117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.416117 (E_RNA) where: Base-Base interactions energy: -67.085 where: short stacking energy: -67.085 Base-Backbone interact. energy: -0.971 local terms energy: -84.360065 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -10.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -134.779285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.779285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.779285 (E_RNA) where: Base-Base interactions energy: -53.187 where: short stacking energy: -53.187 Base-Backbone interact. energy: -0.245 local terms energy: -81.346452 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -13.038 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: 313 Temperature: 1.250000 Total energy: -133.413765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.413765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.413765 (E_RNA) where: Base-Base interactions energy: -56.344 where: short stacking energy: -56.344 Base-Backbone interact. energy: -0.312 local terms energy: -76.757487 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -131.636772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.636772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.636772 (E_RNA) where: Base-Base interactions energy: -61.073 where: short stacking energy: -59.315 Base-Backbone interact. energy: -0.361 local terms energy: -70.203092 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -114.990314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.990314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.990314 (E_RNA) where: Base-Base interactions energy: -50.539 where: short stacking energy: -49.596 Base-Backbone interact. energy: -0.055 local terms energy: -64.396893 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: 2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -240.524893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.524893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.524893 (E_RNA) where: Base-Base interactions energy: -123.825 where: short stacking energy: -123.087 Base-Backbone interact. energy: -0.001 local terms energy: -116.698480 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -31.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -214.474528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.474528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.474528 (E_RNA) where: Base-Base interactions energy: -107.192 where: short stacking energy: -102.923 Base-Backbone interact. energy: -0.112 local terms energy: -107.170357 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -23.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -211.089979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.089979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.089979 (E_RNA) where: Base-Base interactions energy: -106.884 where: short stacking energy: -102.941 Base-Backbone interact. energy: -0.081 local terms energy: -104.125286 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -195.000198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.000198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.000198 (E_RNA) where: Base-Base interactions energy: -99.477 where: short stacking energy: -98.875 Base-Backbone interact. energy: -0.074 local terms energy: -95.448590 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -182.496145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.496145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.496145 (E_RNA) where: Base-Base interactions energy: -87.605 where: short stacking energy: -87.589 Base-Backbone interact. energy: -0.018 local terms energy: -94.872392 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -13.251 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: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -172.737986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.737986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.737986 (E_RNA) where: Base-Base interactions energy: -76.056 where: short stacking energy: -76.056 Base-Backbone interact. energy: -0.049 local terms energy: -96.632501 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -14.863 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: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -142.637979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.637979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.637979 (E_RNA) where: Base-Base interactions energy: -54.441 where: short stacking energy: -54.641 Base-Backbone interact. energy: -1.017 local terms energy: -87.179280 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -149.090607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.090607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.090607 (E_RNA) where: Base-Base interactions energy: -85.470 where: short stacking energy: -81.606 Base-Backbone interact. energy: -0.012 local terms energy: -63.608384 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: -11.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -137.920738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.920738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.920738 (E_RNA) where: Base-Base interactions energy: -60.160 where: short stacking energy: -57.933 Base-Backbone interact. energy: -0.006 local terms energy: -77.753843 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -8.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -120.247646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.247646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.247646 (E_RNA) where: Base-Base interactions energy: -53.958 where: short stacking energy: -44.761 Base-Backbone interact. energy: -0.268 local terms energy: -66.021851 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -11.218 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -236.102907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.102907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.102907 (E_RNA) where: Base-Base interactions energy: -123.962 where: short stacking energy: -118.309 Base-Backbone interact. energy: -0.006 local terms energy: -112.135113 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -28.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -225.796814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.796814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.796814 (E_RNA) where: Base-Base interactions energy: -108.743 where: short stacking energy: -108.743 Base-Backbone interact. energy: -0.069 local terms energy: -116.984825 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -28.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -211.395467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.395467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.395467 (E_RNA) where: Base-Base interactions energy: -105.405 where: short stacking energy: -105.005 Base-Backbone interact. energy: -0.042 local terms energy: -105.948376 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -182.472772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.472772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.472772 (E_RNA) where: Base-Base interactions energy: -76.791 where: short stacking energy: -76.791 Base-Backbone interact. energy: 0.371 local terms energy: -106.052642 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -182.337186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.337186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.337186 (E_RNA) where: Base-Base interactions energy: -92.328 where: short stacking energy: -92.187 Base-Backbone interact. energy: -0.032 local terms energy: -89.976703 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -164.271103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.271103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.271103 (E_RNA) where: Base-Base interactions energy: -69.295 where: short stacking energy: -69.295 Base-Backbone interact. energy: -0.039 local terms energy: -94.936464 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -138.472178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.472178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.472178 (E_RNA) where: Base-Base interactions energy: -63.824 where: short stacking energy: -63.241 Base-Backbone interact. energy: -0.173 local terms energy: -74.474576 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -140.272977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.272977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.272977 (E_RNA) where: Base-Base interactions energy: -59.075 where: short stacking energy: -57.026 Base-Backbone interact. energy: -2.296 local terms energy: -78.901169 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -6.621 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: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -132.061894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.061894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.061894 (E_RNA) where: Base-Base interactions energy: -60.912 where: short stacking energy: -60.912 Base-Backbone interact. energy: -0.024 local terms energy: -71.124995 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -3.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -117.503771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.503771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.503771 (E_RNA) where: Base-Base interactions energy: -50.807 where: short stacking energy: -49.590 Base-Backbone interact. energy: 0.542 local terms energy: -67.238672 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -3.268 flat angles P-C4'-P energy: -11.672 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: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -228.158532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.158532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.158532 (E_RNA) where: Base-Base interactions energy: -114.679 where: short stacking energy: -113.832 Base-Backbone interact. energy: -0.102 local terms energy: -113.378226 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -216.627717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.627717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.627717 (E_RNA) where: Base-Base interactions energy: -105.077 where: short stacking energy: -105.077 Base-Backbone interact. energy: -1.066 local terms energy: -110.485187 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -26.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -215.674568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.674568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.674568 (E_RNA) where: Base-Base interactions energy: -114.756 where: short stacking energy: -114.756 Base-Backbone interact. energy: -0.014 local terms energy: -100.903838 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -25.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -183.512434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.512434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.512434 (E_RNA) where: Base-Base interactions energy: -95.070 where: short stacking energy: -92.780 Base-Backbone interact. energy: -0.083 local terms energy: -88.359159 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -14.073 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: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -165.902286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.902286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.902286 (E_RNA) where: Base-Base interactions energy: -85.126 where: short stacking energy: -85.126 Base-Backbone interact. energy: -0.116 local terms energy: -80.659347 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -17.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -164.703295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.703295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.703295 (E_RNA) where: Base-Base interactions energy: -66.135 where: short stacking energy: -64.423 Base-Backbone interact. energy: -0.243 local terms energy: -98.324829 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -145.463356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.463356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.463356 (E_RNA) where: Base-Base interactions energy: -65.606 where: short stacking energy: -65.372 Base-Backbone interact. energy: -0.052 local terms energy: -79.804855 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -11.724 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: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -147.841498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.841498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.841498 (E_RNA) where: Base-Base interactions energy: -59.788 where: short stacking energy: -59.209 Base-Backbone interact. energy: -0.019 local terms energy: -88.033623 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -7.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -128.361189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.361189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.361189 (E_RNA) where: Base-Base interactions energy: -53.782 where: short stacking energy: -48.206 Base-Backbone interact. energy: -0.176 local terms energy: -74.403178 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -2.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -133.446824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.446824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.446824 (E_RNA) where: Base-Base interactions energy: -59.878 where: short stacking energy: -59.803 Base-Backbone interact. energy: 2.550 local terms energy: -76.118280 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -2.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -239.275738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.275738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.275738 (E_RNA) where: Base-Base interactions energy: -126.776 where: short stacking energy: -118.051 Base-Backbone interact. energy: -0.011 local terms energy: -112.488774 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -225.168746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.168746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.168746 (E_RNA) where: Base-Base interactions energy: -121.223 where: short stacking energy: -121.223 Base-Backbone interact. energy: -0.181 local terms energy: -103.764948 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -196.173223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.173223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.173223 (E_RNA) where: Base-Base interactions energy: -87.799 where: short stacking energy: -87.254 Base-Backbone interact. energy: -0.616 local terms energy: -107.758291 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -181.845911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.845911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.845911 (E_RNA) where: Base-Base interactions energy: -84.089 where: short stacking energy: -84.089 Base-Backbone interact. energy: -1.390 local terms energy: -96.367248 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -167.795846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.795846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.795846 (E_RNA) where: Base-Base interactions energy: -81.386 where: short stacking energy: -76.308 Base-Backbone interact. energy: -0.082 local terms energy: -86.328202 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -152.878097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.878097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.878097 (E_RNA) where: Base-Base interactions energy: -75.783 where: short stacking energy: -73.242 Base-Backbone interact. energy: -0.200 local terms energy: -76.895086 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -7.246 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: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -163.696736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.696736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.696736 (E_RNA) where: Base-Base interactions energy: -76.165 where: short stacking energy: -73.677 Base-Backbone interact. energy: -0.004 local terms energy: -87.526971 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -14.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -157.733394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.733394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.733394 (E_RNA) where: Base-Base interactions energy: -71.493 where: short stacking energy: -71.105 Base-Backbone interact. energy: -0.881 local terms energy: -85.359533 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -7.285 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: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -153.104655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.104655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.104655 (E_RNA) where: Base-Base interactions energy: -70.632 where: short stacking energy: -68.297 Base-Backbone interact. energy: -0.514 local terms energy: -81.958161 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -13.784 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: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -117.715626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.715626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.715626 (E_RNA) where: Base-Base interactions energy: -43.486 where: short stacking energy: -43.486 Base-Backbone interact. energy: -0.221 local terms energy: -74.008606 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -11.569 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: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -231.821952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.821952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.821952 (E_RNA) where: Base-Base interactions energy: -115.380 where: short stacking energy: -116.180 Base-Backbone interact. energy: -0.116 local terms energy: -116.326551 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -205.751272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.751272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.751272 (E_RNA) where: Base-Base interactions energy: -94.545 where: short stacking energy: -89.986 Base-Backbone interact. energy: 0.338 local terms energy: -111.544490 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -27.624 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: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -199.883547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.883547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.883547 (E_RNA) where: Base-Base interactions energy: -99.739 where: short stacking energy: -97.575 Base-Backbone interact. energy: 0.763 local terms energy: -100.907452 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -18.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -179.490627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.490627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.490627 (E_RNA) where: Base-Base interactions energy: -93.509 where: short stacking energy: -91.195 Base-Backbone interact. energy: 1.345 local terms energy: -87.327540 where: bonds (distance) C4'-P energy: -10.414 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -19.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -167.745069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.745069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.745069 (E_RNA) where: Base-Base interactions energy: -74.450 where: short stacking energy: -75.262 Base-Backbone interact. energy: -0.141 local terms energy: -93.154317 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -17.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -153.398583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.398583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.398583 (E_RNA) where: Base-Base interactions energy: -62.582 where: short stacking energy: -55.746 Base-Backbone interact. energy: 1.462 local terms energy: -92.277661 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -169.218138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.218138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.218138 (E_RNA) where: Base-Base interactions energy: -69.604 where: short stacking energy: -69.604 Base-Backbone interact. energy: -0.082 local terms energy: -99.532500 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -13.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -138.550099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.550099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.550099 (E_RNA) where: Base-Base interactions energy: -58.893 where: short stacking energy: -59.188 Base-Backbone interact. energy: -0.412 local terms energy: -79.244698 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -9.820 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: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -132.342509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.342509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.342509 (E_RNA) where: Base-Base interactions energy: -44.392 where: short stacking energy: -44.170 Base-Backbone interact. energy: -1.551 local terms energy: -86.399624 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -9.840 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: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -117.147414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.147414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.147414 (E_RNA) where: Base-Base interactions energy: -50.825 where: short stacking energy: -51.425 Base-Backbone interact. energy: -0.178 local terms energy: -66.143618 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -244.616954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.616954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.616954 (E_RNA) where: Base-Base interactions energy: -125.619 where: short stacking energy: -119.248 Base-Backbone interact. energy: -0.122 local terms energy: -118.876409 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -228.591242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.591242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.591242 (E_RNA) where: Base-Base interactions energy: -122.010 where: short stacking energy: -116.251 Base-Backbone interact. energy: -0.030 local terms energy: -106.551735 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -198.600165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.600165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.600165 (E_RNA) where: Base-Base interactions energy: -92.305 where: short stacking energy: -90.203 Base-Backbone interact. energy: -0.244 local terms energy: -106.050545 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -25.242 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: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -176.514128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.514128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.514128 (E_RNA) where: Base-Base interactions energy: -83.714 where: short stacking energy: -76.433 Base-Backbone interact. energy: -0.138 local terms energy: -92.662841 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -15.646 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: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -166.681877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.681877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.681877 (E_RNA) where: Base-Base interactions energy: -85.355 where: short stacking energy: -83.747 Base-Backbone interact. energy: -0.155 local terms energy: -81.171949 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -10.598 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: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -159.005489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.005489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.005489 (E_RNA) where: Base-Base interactions energy: -77.560 where: short stacking energy: -77.560 Base-Backbone interact. energy: -0.049 local terms energy: -81.396505 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -15.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -149.346231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.346231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.346231 (E_RNA) where: Base-Base interactions energy: -60.317 where: short stacking energy: -58.621 Base-Backbone interact. energy: -0.105 local terms energy: -88.924385 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -15.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -141.648162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.648162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.648162 (E_RNA) where: Base-Base interactions energy: -72.450 where: short stacking energy: -68.766 Base-Backbone interact. energy: -0.212 local terms energy: -68.986105 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -5.552 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: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -123.757514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.757514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.757514 (E_RNA) where: Base-Base interactions energy: -46.733 where: short stacking energy: -45.078 Base-Backbone interact. energy: -0.249 local terms energy: -76.776048 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -115.410769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.410769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.410769 (E_RNA) where: Base-Base interactions energy: -42.618 where: short stacking energy: -37.970 Base-Backbone interact. energy: 0.410 local terms energy: -73.203119 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: 1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -254.533676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.533676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.533676 (E_RNA) where: Base-Base interactions energy: -132.779 where: short stacking energy: -132.779 Base-Backbone interact. energy: -0.000 local terms energy: -121.754814 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -219.287774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.287774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.287774 (E_RNA) where: Base-Base interactions energy: -108.634 where: short stacking energy: -107.033 Base-Backbone interact. energy: -1.061 local terms energy: -109.592624 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -23.984 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: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -178.076971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.076971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.076971 (E_RNA) where: Base-Base interactions energy: -79.162 where: short stacking energy: -79.162 Base-Backbone interact. energy: -0.134 local terms energy: -98.781214 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -167.960968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.960968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.960968 (E_RNA) where: Base-Base interactions energy: -69.203 where: short stacking energy: -69.184 Base-Backbone interact. energy: -0.879 local terms energy: -97.879218 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -14.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -161.185363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.185363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.185363 (E_RNA) where: Base-Base interactions energy: -73.152 where: short stacking energy: -65.571 Base-Backbone interact. energy: 0.887 local terms energy: -88.920731 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -14.572 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: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -155.486190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.486190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.486190 (E_RNA) where: Base-Base interactions energy: -73.566 where: short stacking energy: -66.327 Base-Backbone interact. energy: -0.391 local terms energy: -81.529424 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -8.257 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: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -151.808601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.808601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.808601 (E_RNA) where: Base-Base interactions energy: -66.799 where: short stacking energy: -65.321 Base-Backbone interact. energy: -0.150 local terms energy: -84.859353 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -146.381508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.381508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.381508 (E_RNA) where: Base-Base interactions energy: -65.868 where: short stacking energy: -60.732 Base-Backbone interact. energy: 1.321 local terms energy: -81.835263 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -6.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -130.498289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.498289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.498289 (E_RNA) where: Base-Base interactions energy: -59.164 where: short stacking energy: -58.976 Base-Backbone interact. energy: 0.312 local terms energy: -71.646770 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -12.217 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: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -116.232986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.232986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.232986 (E_RNA) where: Base-Base interactions energy: -45.538 where: short stacking energy: -40.187 Base-Backbone interact. energy: 3.296 local terms energy: -73.991153 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -9.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -222.587180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.587180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.587180 (E_RNA) where: Base-Base interactions energy: -114.519 where: short stacking energy: -108.149 Base-Backbone interact. energy: -0.610 local terms energy: -107.458207 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -20.437 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: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -222.281950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.281950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.281950 (E_RNA) where: Base-Base interactions energy: -113.932 where: short stacking energy: -109.747 Base-Backbone interact. energy: -0.222 local terms energy: -108.128390 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -196.527077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.527077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.527077 (E_RNA) where: Base-Base interactions energy: -96.966 where: short stacking energy: -96.931 Base-Backbone interact. energy: -0.089 local terms energy: -99.472029 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -27.001 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: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -193.957587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.957587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.957587 (E_RNA) where: Base-Base interactions energy: -96.311 where: short stacking energy: -92.140 Base-Backbone interact. energy: -0.042 local terms energy: -97.604435 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -165.664300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.664300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.664300 (E_RNA) where: Base-Base interactions energy: -83.030 where: short stacking energy: -76.065 Base-Backbone interact. energy: -0.205 local terms energy: -82.429224 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -12.557 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: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -160.147097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.147097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.147097 (E_RNA) where: Base-Base interactions energy: -76.587 where: short stacking energy: -76.325 Base-Backbone interact. energy: 0.378 local terms energy: -83.938110 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -11.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -136.843940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.843940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.843940 (E_RNA) where: Base-Base interactions energy: -57.767 where: short stacking energy: -57.767 Base-Backbone interact. energy: -0.234 local terms energy: -78.842152 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -123.744031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.744031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.744031 (E_RNA) where: Base-Base interactions energy: -51.264 where: short stacking energy: -51.264 Base-Backbone interact. energy: -0.172 local terms energy: -72.308377 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -3.799 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: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -134.980060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.980060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.980060 (E_RNA) where: Base-Base interactions energy: -59.580 where: short stacking energy: -57.012 Base-Backbone interact. energy: 0.218 local terms energy: -75.618118 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -112.358292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.358292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.358292 (E_RNA) where: Base-Base interactions energy: -46.087 where: short stacking energy: -38.042 Base-Backbone interact. energy: -0.706 local terms energy: -65.565598 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -12.882 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: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -216.287307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.287307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.287307 (E_RNA) where: Base-Base interactions energy: -107.774 where: short stacking energy: -107.727 Base-Backbone interact. energy: -0.453 local terms energy: -108.060570 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -190.681278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.681278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.681278 (E_RNA) where: Base-Base interactions energy: -90.137 where: short stacking energy: -89.718 Base-Backbone interact. energy: -0.302 local terms energy: -100.242324 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -199.763946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.763946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.763946 (E_RNA) where: Base-Base interactions energy: -101.824 where: short stacking energy: -101.824 Base-Backbone interact. energy: -0.004 local terms energy: -97.936657 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -183.374676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.374676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.374676 (E_RNA) where: Base-Base interactions energy: -85.909 where: short stacking energy: -84.368 Base-Backbone interact. energy: -0.251 local terms energy: -97.214471 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -17.967 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: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -158.618384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.618384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.618384 (E_RNA) where: Base-Base interactions energy: -76.119 where: short stacking energy: -75.261 Base-Backbone interact. energy: -0.084 local terms energy: -82.414493 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -13.974 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: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -162.585108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.585108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.585108 (E_RNA) where: Base-Base interactions energy: -73.320 where: short stacking energy: -72.980 Base-Backbone interact. energy: -0.100 local terms energy: -89.165259 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -12.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -151.941408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.941408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.941408 (E_RNA) where: Base-Base interactions energy: -62.439 where: short stacking energy: -61.759 Base-Backbone interact. energy: -0.656 local terms energy: -88.846550 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -10.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -141.901709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.901709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.901709 (E_RNA) where: Base-Base interactions energy: -63.011 where: short stacking energy: -57.498 Base-Backbone interact. energy: -0.459 local terms energy: -78.431080 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -5.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -147.979713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.979713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.979713 (E_RNA) where: Base-Base interactions energy: -63.615 where: short stacking energy: -63.615 Base-Backbone interact. energy: -0.160 local terms energy: -84.204918 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -13.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -113.994829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.994829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.994829 (E_RNA) where: Base-Base interactions energy: -43.056 where: short stacking energy: -42.898 Base-Backbone interact. energy: -0.186 local terms energy: -70.753521 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -228.107590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.107590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.107590 (E_RNA) where: Base-Base interactions energy: -119.512 where: short stacking energy: -117.019 Base-Backbone interact. energy: -0.006 local terms energy: -108.588869 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -212.898876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.898876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.898876 (E_RNA) where: Base-Base interactions energy: -104.983 where: short stacking energy: -104.983 Base-Backbone interact. energy: -0.007 local terms energy: -107.908976 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -198.407010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.407010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.407010 (E_RNA) where: Base-Base interactions energy: -101.206 where: short stacking energy: -98.327 Base-Backbone interact. energy: -0.004 local terms energy: -97.196752 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -222.199883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.199883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.199883 (E_RNA) where: Base-Base interactions energy: -112.309 where: short stacking energy: -110.311 Base-Backbone interact. energy: -0.226 local terms energy: -109.665499 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -173.038059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.038059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.038059 (E_RNA) where: Base-Base interactions energy: -83.304 where: short stacking energy: -79.964 Base-Backbone interact. energy: -0.196 local terms energy: -89.537361 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -17.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -170.568527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.568527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.568527 (E_RNA) where: Base-Base interactions energy: -80.251 where: short stacking energy: -79.242 Base-Backbone interact. energy: -0.165 local terms energy: -90.153153 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -15.816 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: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -148.888629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.888629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.888629 (E_RNA) where: Base-Base interactions energy: -57.855 where: short stacking energy: -56.725 Base-Backbone interact. energy: -0.492 local terms energy: -90.541097 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -8.478 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: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -130.128619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.128619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.128619 (E_RNA) where: Base-Base interactions energy: -54.917 where: short stacking energy: -54.783 Base-Backbone interact. energy: 0.413 local terms energy: -75.624901 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -7.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -125.084292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.084292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.084292 (E_RNA) where: Base-Base interactions energy: -58.242 where: short stacking energy: -53.538 Base-Backbone interact. energy: -0.471 local terms energy: -66.371241 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -1.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -138.570362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.570362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.570362 (E_RNA) where: Base-Base interactions energy: -64.011 where: short stacking energy: -59.863 Base-Backbone interact. energy: -0.152 local terms energy: -74.406845 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -9.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -226.909201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.909201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.909201 (E_RNA) where: Base-Base interactions energy: -115.148 where: short stacking energy: -108.678 Base-Backbone interact. energy: -0.053 local terms energy: -111.707584 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -206.613274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.613274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.613274 (E_RNA) where: Base-Base interactions energy: -98.697 where: short stacking energy: -98.697 Base-Backbone interact. energy: -0.050 local terms energy: -107.866223 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -15.578 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: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -228.612306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.612306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.612306 (E_RNA) where: Base-Base interactions energy: -112.800 where: short stacking energy: -111.620 Base-Backbone interact. energy: -0.001 local terms energy: -115.810820 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -193.217734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.217734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.217734 (E_RNA) where: Base-Base interactions energy: -89.612 where: short stacking energy: -89.612 Base-Backbone interact. energy: -0.141 local terms energy: -103.464001 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -22.342 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: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -177.449337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.449337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.449337 (E_RNA) where: Base-Base interactions energy: -89.746 where: short stacking energy: -88.102 Base-Backbone interact. energy: -0.032 local terms energy: -87.671407 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -17.391 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: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -184.700006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.700006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.700006 (E_RNA) where: Base-Base interactions energy: -79.602 where: short stacking energy: -79.551 Base-Backbone interact. energy: -0.106 local terms energy: -104.991856 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -20.431 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: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -143.699727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.699727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.699727 (E_RNA) where: Base-Base interactions energy: -72.351 where: short stacking energy: -68.776 Base-Backbone interact. energy: 2.002 local terms energy: -73.350943 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -8.252 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: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -130.914765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.914765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.914765 (E_RNA) where: Base-Base interactions energy: -58.049 where: short stacking energy: -55.058 Base-Backbone interact. energy: -0.979 local terms energy: -71.885972 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -7.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -139.107976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.107976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.107976 (E_RNA) where: Base-Base interactions energy: -48.135 where: short stacking energy: -49.035 Base-Backbone interact. energy: -0.027 local terms energy: -90.946657 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -129.192937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.192937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.192937 (E_RNA) where: Base-Base interactions energy: -53.850 where: short stacking energy: -51.046 Base-Backbone interact. energy: -1.309 local terms energy: -74.033597 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -9.276 flat angles P-C4'-P energy: -12.704 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: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -231.128165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.128165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.128165 (E_RNA) where: Base-Base interactions energy: -118.356 where: short stacking energy: -118.356 Base-Backbone interact. energy: -0.009 local terms energy: -112.763464 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -23.804 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: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -234.052040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.052040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.052040 (E_RNA) where: Base-Base interactions energy: -117.303 where: short stacking energy: -117.158 Base-Backbone interact. energy: -0.004 local terms energy: -116.745692 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -28.679 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: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -192.079511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.079511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.079511 (E_RNA) where: Base-Base interactions energy: -93.374 where: short stacking energy: -90.584 Base-Backbone interact. energy: -0.133 local terms energy: -98.573336 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -20.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -174.376321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.376321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.376321 (E_RNA) where: Base-Base interactions energy: -86.069 where: short stacking energy: -75.457 Base-Backbone interact. energy: -0.904 local terms energy: -87.403097 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -166.360189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.360189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.360189 (E_RNA) where: Base-Base interactions energy: -82.086 where: short stacking energy: -80.140 Base-Backbone interact. energy: -0.373 local terms energy: -83.901174 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -8.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -157.822471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.822471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.822471 (E_RNA) where: Base-Base interactions energy: -70.849 where: short stacking energy: -67.617 Base-Backbone interact. energy: -1.247 local terms energy: -85.726318 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -14.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -142.391155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.391155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.391155 (E_RNA) where: Base-Base interactions energy: -58.554 where: short stacking energy: -54.444 Base-Backbone interact. energy: -0.183 local terms energy: -83.654521 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -10.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -145.054007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.054007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.054007 (E_RNA) where: Base-Base interactions energy: -64.294 where: short stacking energy: -64.294 Base-Backbone interact. energy: -0.146 local terms energy: -80.614243 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -9.966 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: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -119.987828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.987828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.987828 (E_RNA) where: Base-Base interactions energy: -49.930 where: short stacking energy: -49.930 Base-Backbone interact. energy: -0.075 local terms energy: -69.982536 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: 0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -110.205386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.205386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.205386 (E_RNA) where: Base-Base interactions energy: -36.561 where: short stacking energy: -36.561 Base-Backbone interact. energy: -0.072 local terms energy: -73.573120 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -222.395696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.395696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.395696 (E_RNA) where: Base-Base interactions energy: -114.052 where: short stacking energy: -113.703 Base-Backbone interact. energy: 0.653 local terms energy: -108.996859 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -228.580761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.580761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.580761 (E_RNA) where: Base-Base interactions energy: -125.985 where: short stacking energy: -125.217 Base-Backbone interact. energy: -0.340 local terms energy: -102.255899 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -207.520135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.520135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.520135 (E_RNA) where: Base-Base interactions energy: -105.509 where: short stacking energy: -103.826 Base-Backbone interact. energy: -0.859 local terms energy: -101.152872 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -200.054692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.054692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.054692 (E_RNA) where: Base-Base interactions energy: -104.089 where: short stacking energy: -93.404 Base-Backbone interact. energy: -0.185 local terms energy: -95.780637 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -14.580 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: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -161.675079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.675079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.675079 (E_RNA) where: Base-Base interactions energy: -76.133 where: short stacking energy: -71.499 Base-Backbone interact. energy: -0.055 local terms energy: -85.486139 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -11.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -155.360030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.360030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.360030 (E_RNA) where: Base-Base interactions energy: -68.588 where: short stacking energy: -68.382 Base-Backbone interact. energy: -0.150 local terms energy: -86.622536 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -12.634 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: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -160.721153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.721153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.721153 (E_RNA) where: Base-Base interactions energy: -81.470 where: short stacking energy: -75.055 Base-Backbone interact. energy: -0.956 local terms energy: -78.295461 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: -18.724 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: 326 Temperature: 1.250000 Total energy: -130.932803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.932803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.932803 (E_RNA) where: Base-Base interactions energy: -55.822 where: short stacking energy: -49.828 Base-Backbone interact. energy: 0.137 local terms energy: -75.248231 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -16.528 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: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -120.158767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.158767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.158767 (E_RNA) where: Base-Base interactions energy: -50.099 where: short stacking energy: -48.849 Base-Backbone interact. energy: 1.047 local terms energy: -71.106904 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -6.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -109.994651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.994651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.994651 (E_RNA) where: Base-Base interactions energy: -47.588 where: short stacking energy: -40.934 Base-Backbone interact. energy: -0.446 local terms energy: -61.960663 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: 0.839 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: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -222.911948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.911948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.911948 (E_RNA) where: Base-Base interactions energy: -115.113 where: short stacking energy: -113.660 Base-Backbone interact. energy: -0.034 local terms energy: -107.765076 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -238.141670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.141670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.141670 (E_RNA) where: Base-Base interactions energy: -126.673 where: short stacking energy: -105.701 Base-Backbone interact. energy: -0.008 local terms energy: -111.460199 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -227.436185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.436185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.436185 (E_RNA) where: Base-Base interactions energy: -113.100 where: short stacking energy: -111.403 Base-Backbone interact. energy: -0.001 local terms energy: -114.335300 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -28.839 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: 327 Temperature: 1.050000 Total energy: -197.654084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.654084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.654084 (E_RNA) where: Base-Base interactions energy: -99.820 where: short stacking energy: -91.801 Base-Backbone interact. energy: -0.341 local terms energy: -97.492648 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -19.014 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: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -175.046237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.046237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.046237 (E_RNA) where: Base-Base interactions energy: -85.017 where: short stacking energy: -81.691 Base-Backbone interact. energy: -0.094 local terms energy: -89.934994 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -19.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -143.165131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.165131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.165131 (E_RNA) where: Base-Base interactions energy: -73.103 where: short stacking energy: -72.532 Base-Backbone interact. energy: -1.014 local terms energy: -69.048275 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -5.011 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: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -145.393857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.393857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.393857 (E_RNA) where: Base-Base interactions energy: -63.892 where: short stacking energy: -63.830 Base-Backbone interact. energy: 0.515 local terms energy: -82.017696 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -9.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -128.789621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.789621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.789621 (E_RNA) where: Base-Base interactions energy: -52.964 where: short stacking energy: -51.880 Base-Backbone interact. energy: -0.845 local terms energy: -74.979920 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -6.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -130.174911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.174911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.174911 (E_RNA) where: Base-Base interactions energy: -56.640 where: short stacking energy: -55.184 Base-Backbone interact. energy: -0.243 local terms energy: -73.292680 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -7.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -126.225584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.225584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.225584 (E_RNA) where: Base-Base interactions energy: -59.771 where: short stacking energy: -56.383 Base-Backbone interact. energy: 1.369 local terms energy: -67.823720 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -14.577 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: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -223.894284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.894284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.894284 (E_RNA) where: Base-Base interactions energy: -112.243 where: short stacking energy: -109.087 Base-Backbone interact. energy: -0.002 local terms energy: -111.649133 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -25.357 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: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -219.005803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.005803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.005803 (E_RNA) where: Base-Base interactions energy: -102.861 where: short stacking energy: -102.745 Base-Backbone interact. energy: -0.047 local terms energy: -116.097157 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -203.927527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.927527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.927527 (E_RNA) where: Base-Base interactions energy: -107.220 where: short stacking energy: -103.911 Base-Backbone interact. energy: -0.181 local terms energy: -96.526029 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -195.464038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.464038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.464038 (E_RNA) where: Base-Base interactions energy: -94.641 where: short stacking energy: -91.369 Base-Backbone interact. energy: -0.402 local terms energy: -100.421417 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -17.103 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: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -161.342103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.342103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.342103 (E_RNA) where: Base-Base interactions energy: -78.377 where: short stacking energy: -77.020 Base-Backbone interact. energy: -0.458 local terms energy: -82.506748 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -168.210887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.210887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.210887 (E_RNA) where: Base-Base interactions energy: -86.449 where: short stacking energy: -84.535 Base-Backbone interact. energy: 0.053 local terms energy: -81.815132 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -14.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -151.737130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.737130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.737130 (E_RNA) where: Base-Base interactions energy: -73.691 where: short stacking energy: -72.797 Base-Backbone interact. energy: -0.379 local terms energy: -77.667234 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -5.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -135.424089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.424089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.424089 (E_RNA) where: Base-Base interactions energy: -58.191 where: short stacking energy: -55.554 Base-Backbone interact. energy: -0.137 local terms energy: -77.096555 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -9.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -128.317619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.317619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.317619 (E_RNA) where: Base-Base interactions energy: -50.595 where: short stacking energy: -48.983 Base-Backbone interact. energy: -0.461 local terms energy: -77.261918 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -4.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -117.512880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.512880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.512880 (E_RNA) where: Base-Base interactions energy: -42.346 where: short stacking energy: -41.449 Base-Backbone interact. energy: -0.213 local terms energy: -74.954500 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: 3.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -217.976571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.976571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.976571 (E_RNA) where: Base-Base interactions energy: -100.047 where: short stacking energy: -97.144 Base-Backbone interact. energy: -0.473 local terms energy: -117.456585 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -223.022696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.022696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.022696 (E_RNA) where: Base-Base interactions energy: -108.446 where: short stacking energy: -107.599 Base-Backbone interact. energy: -1.055 local terms energy: -113.521820 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -24.962 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: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -199.825379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.825379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.825379 (E_RNA) where: Base-Base interactions energy: -95.718 where: short stacking energy: -95.342 Base-Backbone interact. energy: 0.165 local terms energy: -104.273070 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -171.527030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.527030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.527030 (E_RNA) where: Base-Base interactions energy: -75.211 where: short stacking energy: -69.714 Base-Backbone interact. energy: -0.388 local terms energy: -95.927316 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -12.469 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: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -166.015128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.015128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.015128 (E_RNA) where: Base-Base interactions energy: -72.430 where: short stacking energy: -72.332 Base-Backbone interact. energy: -1.734 local terms energy: -91.850956 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -156.004422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.004422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.004422 (E_RNA) where: Base-Base interactions energy: -66.830 where: short stacking energy: -66.830 Base-Backbone interact. energy: -0.376 local terms energy: -88.799207 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -12.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -133.367335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.367335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.367335 (E_RNA) where: Base-Base interactions energy: -64.379 where: short stacking energy: -64.379 Base-Backbone interact. energy: -0.719 local terms energy: -68.269781 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -143.715335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.715335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.715335 (E_RNA) where: Base-Base interactions energy: -68.464 where: short stacking energy: -64.738 Base-Backbone interact. energy: 1.057 local terms energy: -76.308672 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -12.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -124.817448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.817448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.817448 (E_RNA) where: Base-Base interactions energy: -58.077 where: short stacking energy: -56.215 Base-Backbone interact. energy: 0.634 local terms energy: -67.373927 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -5.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -122.585359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.585359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.585359 (E_RNA) where: Base-Base interactions energy: -48.837 where: short stacking energy: -47.597 Base-Backbone interact. energy: -0.175 local terms energy: -73.573514 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -227.653149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.653149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.653149 (E_RNA) where: Base-Base interactions energy: -119.763 where: short stacking energy: -115.860 Base-Backbone interact. energy: -0.136 local terms energy: -107.753332 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -26.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -201.517077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.517077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.517077 (E_RNA) where: Base-Base interactions energy: -102.793 where: short stacking energy: -102.385 Base-Backbone interact. energy: -0.106 local terms energy: -98.617411 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -208.661601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.661601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.661601 (E_RNA) where: Base-Base interactions energy: -98.181 where: short stacking energy: -98.181 Base-Backbone interact. energy: -0.354 local terms energy: -110.127120 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -180.637374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.637374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.637374 (E_RNA) where: Base-Base interactions energy: -88.620 where: short stacking energy: -88.620 Base-Backbone interact. energy: -0.164 local terms energy: -91.853303 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -169.812357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.812357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.812357 (E_RNA) where: Base-Base interactions energy: -74.836 where: short stacking energy: -74.530 Base-Backbone interact. energy: -0.485 local terms energy: -94.491996 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -17.914 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: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -167.515616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.515616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.515616 (E_RNA) where: Base-Base interactions energy: -82.215 where: short stacking energy: -81.828 Base-Backbone interact. energy: -0.461 local terms energy: -84.838997 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -11.751 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: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -163.632145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.632145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.632145 (E_RNA) where: Base-Base interactions energy: -75.133 where: short stacking energy: -73.175 Base-Backbone interact. energy: -0.154 local terms energy: -88.345683 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -9.794 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: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -140.406842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.406842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.406842 (E_RNA) where: Base-Base interactions energy: -64.303 where: short stacking energy: -64.133 Base-Backbone interact. energy: -0.256 local terms energy: -75.848226 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -8.503 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: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -126.923998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.923998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.923998 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -51.251 Base-Backbone interact. energy: -0.167 local terms energy: -71.612430 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -9.532 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: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -123.806598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.806598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.806598 (E_RNA) where: Base-Base interactions energy: -57.458 where: short stacking energy: -57.458 Base-Backbone interact. energy: 0.175 local terms energy: -66.523442 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -3.687 tors. eta vs tors. theta energy: -11.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -224.168542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.168542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.168542 (E_RNA) where: Base-Base interactions energy: -112.740 where: short stacking energy: -103.000 Base-Backbone interact. energy: -1.954 local terms energy: -109.473822 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -224.445348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.445348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.445348 (E_RNA) where: Base-Base interactions energy: -121.220 where: short stacking energy: -121.220 Base-Backbone interact. energy: -0.207 local terms energy: -103.018506 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -194.400169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.400169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.400169 (E_RNA) where: Base-Base interactions energy: -103.043 where: short stacking energy: -101.340 Base-Backbone interact. energy: -0.211 local terms energy: -91.146982 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -170.610876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.610876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.610876 (E_RNA) where: Base-Base interactions energy: -79.482 where: short stacking energy: -77.834 Base-Backbone interact. energy: -0.422 local terms energy: -90.706653 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -14.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -155.668418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.668418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.668418 (E_RNA) where: Base-Base interactions energy: -72.787 where: short stacking energy: -72.369 Base-Backbone interact. energy: -0.013 local terms energy: -82.868358 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -12.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -162.906811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.906811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.906811 (E_RNA) where: Base-Base interactions energy: -77.266 where: short stacking energy: -75.083 Base-Backbone interact. energy: 0.250 local terms energy: -85.891542 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -12.426 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: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -149.407522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.407522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.407522 (E_RNA) where: Base-Base interactions energy: -69.861 where: short stacking energy: -69.693 Base-Backbone interact. energy: -0.538 local terms energy: -79.008433 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -10.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -147.320659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.320659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.320659 (E_RNA) where: Base-Base interactions energy: -72.146 where: short stacking energy: -70.582 Base-Backbone interact. energy: -0.029 local terms energy: -75.145296 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -7.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -128.363529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.363529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.363529 (E_RNA) where: Base-Base interactions energy: -55.454 where: short stacking energy: -55.288 Base-Backbone interact. energy: -0.116 local terms energy: -72.793815 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -9.678 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: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -125.141482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.141482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.141482 (E_RNA) where: Base-Base interactions energy: -54.910 where: short stacking energy: -54.910 Base-Backbone interact. energy: 2.097 local terms energy: -72.328528 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -211.327837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.327837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.327837 (E_RNA) where: Base-Base interactions energy: -113.289 where: short stacking energy: -110.011 Base-Backbone interact. energy: -0.177 local terms energy: -97.862250 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -12.751 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: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -215.118603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.118603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.118603 (E_RNA) where: Base-Base interactions energy: -107.372 where: short stacking energy: -99.680 Base-Backbone interact. energy: -0.037 local terms energy: -107.709919 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -25.813 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: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -196.865002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.865002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.865002 (E_RNA) where: Base-Base interactions energy: -97.077 where: short stacking energy: -89.230 Base-Backbone interact. energy: -0.020 local terms energy: -99.768151 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -22.232 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: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -173.546992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.546992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.546992 (E_RNA) where: Base-Base interactions energy: -80.204 where: short stacking energy: -80.204 Base-Backbone interact. energy: -0.366 local terms energy: -92.976918 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -15.907 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: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -163.071260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.071260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.071260 (E_RNA) where: Base-Base interactions energy: -73.086 where: short stacking energy: -73.086 Base-Backbone interact. energy: -0.135 local terms energy: -89.850290 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -12.726 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: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -155.367824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.367824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.367824 (E_RNA) where: Base-Base interactions energy: -76.557 where: short stacking energy: -75.456 Base-Backbone interact. energy: -0.098 local terms energy: -78.713012 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -11.331 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: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -142.535044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.535044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.535044 (E_RNA) where: Base-Base interactions energy: -69.842 where: short stacking energy: -60.658 Base-Backbone interact. energy: -0.693 local terms energy: -71.999643 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -5.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -149.443015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.443015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.443015 (E_RNA) where: Base-Base interactions energy: -65.902 where: short stacking energy: -61.757 Base-Backbone interact. energy: 0.130 local terms energy: -83.671080 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -132.123132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.123132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.123132 (E_RNA) where: Base-Base interactions energy: -60.939 where: short stacking energy: -58.103 Base-Backbone interact. energy: -0.781 local terms energy: -70.402461 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -8.543 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -10.053 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: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -112.311897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.311897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.311897 (E_RNA) where: Base-Base interactions energy: -41.722 where: short stacking energy: -39.378 Base-Backbone interact. energy: -0.249 local terms energy: -70.340430 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -228.499497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.499497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.499497 (E_RNA) where: Base-Base interactions energy: -112.981 where: short stacking energy: -112.981 Base-Backbone interact. energy: -0.415 local terms energy: -115.103120 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -202.975321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.975321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.975321 (E_RNA) where: Base-Base interactions energy: -102.317 where: short stacking energy: -91.832 Base-Backbone interact. energy: -0.177 local terms energy: -100.481944 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -19.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -210.747411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.747411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.747411 (E_RNA) where: Base-Base interactions energy: -103.087 where: short stacking energy: -101.991 Base-Backbone interact. energy: -0.012 local terms energy: -107.648521 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -192.447819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.447819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.447819 (E_RNA) where: Base-Base interactions energy: -91.689 where: short stacking energy: -87.722 Base-Backbone interact. energy: -0.133 local terms energy: -100.626511 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -16.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -172.483099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.483099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.483099 (E_RNA) where: Base-Base interactions energy: -88.355 where: short stacking energy: -88.355 Base-Backbone interact. energy: 1.335 local terms energy: -85.463228 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -14.422 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: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -143.118502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.118502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.118502 (E_RNA) where: Base-Base interactions energy: -56.222 where: short stacking energy: -54.906 Base-Backbone interact. energy: -0.478 local terms energy: -86.419159 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -8.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -142.556669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.556669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.556669 (E_RNA) where: Base-Base interactions energy: -64.093 where: short stacking energy: -63.441 Base-Backbone interact. energy: -0.512 local terms energy: -77.951518 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -9.741 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: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -128.933219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.933219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.933219 (E_RNA) where: Base-Base interactions energy: -56.524 where: short stacking energy: -49.049 Base-Backbone interact. energy: -0.088 local terms energy: -72.321507 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -115.185791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.185791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.185791 (E_RNA) where: Base-Base interactions energy: -47.296 where: short stacking energy: -46.462 Base-Backbone interact. energy: 1.896 local terms energy: -69.785713 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: 0.392 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: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -118.910909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.910909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.910909 (E_RNA) where: Base-Base interactions energy: -48.899 where: short stacking energy: -48.899 Base-Backbone interact. energy: -0.197 local terms energy: -69.815080 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -8.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -225.098586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.098586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.098586 (E_RNA) where: Base-Base interactions energy: -111.457 where: short stacking energy: -111.457 Base-Backbone interact. energy: -0.107 local terms energy: -113.534592 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -204.807535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.807535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.807535 (E_RNA) where: Base-Base interactions energy: -112.212 where: short stacking energy: -104.886 Base-Backbone interact. energy: -0.332 local terms energy: -92.264427 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: -19.652 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: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -199.006585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.006585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.006585 (E_RNA) where: Base-Base interactions energy: -101.096 where: short stacking energy: -100.129 Base-Backbone interact. energy: -0.237 local terms energy: -97.673218 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -196.813549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.813549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.813549 (E_RNA) where: Base-Base interactions energy: -100.818 where: short stacking energy: -100.818 Base-Backbone interact. energy: -0.018 local terms energy: -95.977328 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -179.414287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.414287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.414287 (E_RNA) where: Base-Base interactions energy: -82.073 where: short stacking energy: -82.073 Base-Backbone interact. energy: -0.331 local terms energy: -97.010236 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -13.564 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: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -158.815520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.815520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.815520 (E_RNA) where: Base-Base interactions energy: -72.371 where: short stacking energy: -72.371 Base-Backbone interact. energy: -0.256 local terms energy: -86.188651 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -12.252 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: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -147.170700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.170700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.170700 (E_RNA) where: Base-Base interactions energy: -67.285 where: short stacking energy: -66.534 Base-Backbone interact. energy: -0.672 local terms energy: -79.213974 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -8.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -135.576548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.576548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.576548 (E_RNA) where: Base-Base interactions energy: -51.127 where: short stacking energy: -43.315 Base-Backbone interact. energy: 0.812 local terms energy: -85.260888 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -4.106 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: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -130.061189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.061189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.061189 (E_RNA) where: Base-Base interactions energy: -49.204 where: short stacking energy: -48.991 Base-Backbone interact. energy: -0.885 local terms energy: -79.971748 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -10.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -126.290667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.290667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.290667 (E_RNA) where: Base-Base interactions energy: -55.516 where: short stacking energy: -53.292 Base-Backbone interact. energy: -0.332 local terms energy: -70.442794 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -1.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -246.019305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.019305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.019305 (E_RNA) where: Base-Base interactions energy: -122.339 where: short stacking energy: -122.339 Base-Backbone interact. energy: -0.166 local terms energy: -123.514421 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -226.352170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.352170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.352170 (E_RNA) where: Base-Base interactions energy: -112.243 where: short stacking energy: -110.214 Base-Backbone interact. energy: -0.081 local terms energy: -114.028072 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -203.159521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.159521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.159521 (E_RNA) where: Base-Base interactions energy: -101.991 where: short stacking energy: -101.503 Base-Backbone interact. energy: -0.074 local terms energy: -101.094443 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -189.039707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.039707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.039707 (E_RNA) where: Base-Base interactions energy: -91.391 where: short stacking energy: -89.366 Base-Backbone interact. energy: -0.042 local terms energy: -97.607153 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -19.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -164.113437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.113437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.113437 (E_RNA) where: Base-Base interactions energy: -84.705 where: short stacking energy: -81.000 Base-Backbone interact. energy: -0.674 local terms energy: -78.734287 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -13.497 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: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -168.867408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.867408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.867408 (E_RNA) where: Base-Base interactions energy: -88.306 where: short stacking energy: -85.989 Base-Backbone interact. energy: -1.657 local terms energy: -78.904289 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -164.384336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.384336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.384336 (E_RNA) where: Base-Base interactions energy: -77.043 where: short stacking energy: -77.043 Base-Backbone interact. energy: 0.052 local terms energy: -87.393135 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -144.060702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.060702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.060702 (E_RNA) where: Base-Base interactions energy: -63.196 where: short stacking energy: -61.318 Base-Backbone interact. energy: -0.104 local terms energy: -80.761009 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -9.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -119.220318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.220318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.220318 (E_RNA) where: Base-Base interactions energy: -52.693 where: short stacking energy: -52.494 Base-Backbone interact. energy: -0.313 local terms energy: -66.214242 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -4.322 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: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -113.948593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.948593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.948593 (E_RNA) where: Base-Base interactions energy: -31.731 where: short stacking energy: -23.500 Base-Backbone interact. energy: -0.318 local terms energy: -81.900020 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -15.034 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: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -234.946860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.946860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.946860 (E_RNA) where: Base-Base interactions energy: -119.086 where: short stacking energy: -118.700 Base-Backbone interact. energy: -0.673 local terms energy: -115.187465 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -29.525 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: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -218.692017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.692017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.692017 (E_RNA) where: Base-Base interactions energy: -110.924 where: short stacking energy: -110.924 Base-Backbone interact. energy: -0.096 local terms energy: -107.671928 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -193.739546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.739546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.739546 (E_RNA) where: Base-Base interactions energy: -93.854 where: short stacking energy: -93.854 Base-Backbone interact. energy: -0.028 local terms energy: -99.856845 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -8.379 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: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -171.170273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.170273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.170273 (E_RNA) where: Base-Base interactions energy: -74.232 where: short stacking energy: -74.232 Base-Backbone interact. energy: -0.253 local terms energy: -96.684710 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -16.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -170.731720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.731720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.731720 (E_RNA) where: Base-Base interactions energy: -80.855 where: short stacking energy: -80.855 Base-Backbone interact. energy: -0.198 local terms energy: -89.679375 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -11.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -139.866261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.866261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.866261 (E_RNA) where: Base-Base interactions energy: -60.212 where: short stacking energy: -55.862 Base-Backbone interact. energy: -1.079 local terms energy: -78.575546 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -152.646321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.646321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.646321 (E_RNA) where: Base-Base interactions energy: -72.930 where: short stacking energy: -69.744 Base-Backbone interact. energy: -0.770 local terms energy: -78.945797 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -136.398424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.398424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.398424 (E_RNA) where: Base-Base interactions energy: -63.265 where: short stacking energy: -62.824 Base-Backbone interact. energy: -0.245 local terms energy: -72.888442 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -134.118146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.118146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.118146 (E_RNA) where: Base-Base interactions energy: -59.162 where: short stacking energy: -55.531 Base-Backbone interact. energy: -0.405 local terms energy: -74.550552 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -7.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -122.057431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.057431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.057431 (E_RNA) where: Base-Base interactions energy: -51.822 where: short stacking energy: -51.822 Base-Backbone interact. energy: -1.270 local terms energy: -68.965428 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -8.822 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: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -214.816872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.816872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.816872 (E_RNA) where: Base-Base interactions energy: -110.651 where: short stacking energy: -110.651 Base-Backbone interact. energy: -0.020 local terms energy: -104.146124 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -25.531 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: 337 Temperature: 0.950000 Total energy: -236.462669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.462669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.462669 (E_RNA) where: Base-Base interactions energy: -124.675 where: short stacking energy: -120.378 Base-Backbone interact. energy: -1.191 local terms energy: -110.596521 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -187.936184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.936184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.936184 (E_RNA) where: Base-Base interactions energy: -93.006 where: short stacking energy: -93.006 Base-Backbone interact. energy: -0.039 local terms energy: -94.890946 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -15.367 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: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -182.790675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.790675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.790675 (E_RNA) where: Base-Base interactions energy: -96.935 where: short stacking energy: -94.049 Base-Backbone interact. energy: -0.121 local terms energy: -85.734538 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -16.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -188.746059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.746059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.746059 (E_RNA) where: Base-Base interactions energy: -90.459 where: short stacking energy: -82.526 Base-Backbone interact. energy: -0.132 local terms energy: -98.155116 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -13.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -158.659678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.659678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.659678 (E_RNA) where: Base-Base interactions energy: -75.873 where: short stacking energy: -75.642 Base-Backbone interact. energy: 0.518 local terms energy: -83.304978 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -9.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -143.447872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.447872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.447872 (E_RNA) where: Base-Base interactions energy: -68.856 where: short stacking energy: -67.089 Base-Backbone interact. energy: -0.184 local terms energy: -74.408350 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -14.741 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: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -134.784811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.784811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.784811 (E_RNA) where: Base-Base interactions energy: -66.439 where: short stacking energy: -60.936 Base-Backbone interact. energy: -0.459 local terms energy: -67.887550 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -3.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -128.799671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.799671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.799671 (E_RNA) where: Base-Base interactions energy: -52.343 where: short stacking energy: -50.890 Base-Backbone interact. energy: -0.268 local terms energy: -76.188521 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -110.595420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.595420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.595420 (E_RNA) where: Base-Base interactions energy: -49.357 where: short stacking energy: -44.705 Base-Backbone interact. energy: 2.657 local terms energy: -63.895681 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -215.041521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.041521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.041521 (E_RNA) where: Base-Base interactions energy: -105.639 where: short stacking energy: -100.906 Base-Backbone interact. energy: -0.547 local terms energy: -108.855740 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -16.598 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: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -222.244802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.244802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.244802 (E_RNA) where: Base-Base interactions energy: -112.974 where: short stacking energy: -99.085 Base-Backbone interact. energy: -0.922 local terms energy: -108.348921 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -191.739532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.739532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.739532 (E_RNA) where: Base-Base interactions energy: -98.588 where: short stacking energy: -98.588 Base-Backbone interact. energy: -0.046 local terms energy: -93.105240 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -15.500 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: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -194.868409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.868409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.868409 (E_RNA) where: Base-Base interactions energy: -93.380 where: short stacking energy: -86.460 Base-Backbone interact. energy: 1.001 local terms energy: -102.489372 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -13.482 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: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -167.378578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.378578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.378578 (E_RNA) where: Base-Base interactions energy: -80.351 where: short stacking energy: -78.712 Base-Backbone interact. energy: 2.547 local terms energy: -89.573936 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -11.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -163.727998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.727998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.727998 (E_RNA) where: Base-Base interactions energy: -85.699 where: short stacking energy: -83.156 Base-Backbone interact. energy: -0.096 local terms energy: -77.932894 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -14.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -151.798185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.798185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.798185 (E_RNA) where: Base-Base interactions energy: -64.517 where: short stacking energy: -60.182 Base-Backbone interact. energy: -0.303 local terms energy: -86.977586 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -9.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -135.347614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.347614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.347614 (E_RNA) where: Base-Base interactions energy: -74.326 where: short stacking energy: -74.066 Base-Backbone interact. energy: -0.467 local terms energy: -60.555136 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -5.041 tors. eta vs tors. theta energy: -10.768 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: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -115.485067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.485067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.485067 (E_RNA) where: Base-Base interactions energy: -41.363 where: short stacking energy: -41.363 Base-Backbone interact. energy: -0.406 local terms energy: -73.715609 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: 2.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -125.628563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.628563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.628563 (E_RNA) where: Base-Base interactions energy: -44.749 where: short stacking energy: -44.749 Base-Backbone interact. energy: -0.344 local terms energy: -80.535693 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -14.068 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: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -229.735002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.735002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.735002 (E_RNA) where: Base-Base interactions energy: -119.081 where: short stacking energy: -114.911 Base-Backbone interact. energy: -0.003 local terms energy: -110.651690 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -240.438012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.438012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.438012 (E_RNA) where: Base-Base interactions energy: -128.726 where: short stacking energy: -110.934 Base-Backbone interact. energy: -0.811 local terms energy: -110.900925 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -27.258 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: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -192.699543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.699543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.699543 (E_RNA) where: Base-Base interactions energy: -98.311 where: short stacking energy: -95.937 Base-Backbone interact. energy: -0.122 local terms energy: -94.266060 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -184.298179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.298179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.298179 (E_RNA) where: Base-Base interactions energy: -87.914 where: short stacking energy: -87.914 Base-Backbone interact. energy: -0.050 local terms energy: -96.334117 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -19.366 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: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -198.614117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.614117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.614117 (E_RNA) where: Base-Base interactions energy: -100.827 where: short stacking energy: -100.827 Base-Backbone interact. energy: -0.938 local terms energy: -96.849036 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -151.891838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.891838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.891838 (E_RNA) where: Base-Base interactions energy: -63.764 where: short stacking energy: -63.058 Base-Backbone interact. energy: -0.280 local terms energy: -87.848329 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -14.788 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: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -143.141215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.141215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.141215 (E_RNA) where: Base-Base interactions energy: -61.387 where: short stacking energy: -60.017 Base-Backbone interact. energy: -0.642 local terms energy: -81.112383 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -7.853 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: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -147.425547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.425547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.425547 (E_RNA) where: Base-Base interactions energy: -66.365 where: short stacking energy: -66.365 Base-Backbone interact. energy: -0.143 local terms energy: -80.917474 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -11.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -139.584855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.584855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.584855 (E_RNA) where: Base-Base interactions energy: -57.524 where: short stacking energy: -54.298 Base-Backbone interact. energy: -0.041 local terms energy: -82.019849 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -119.966833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.966833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.966833 (E_RNA) where: Base-Base interactions energy: -51.031 where: short stacking energy: -49.569 Base-Backbone interact. energy: -0.821 local terms energy: -68.115201 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -2.097 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: 340 Temperature: 0.900000 Total energy: -237.216690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.216690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.216690 (E_RNA) where: Base-Base interactions energy: -129.405 where: short stacking energy: -125.515 Base-Backbone interact. energy: -0.072 local terms energy: -107.739803 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -16.146 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: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -229.552332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.552332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.552332 (E_RNA) where: Base-Base interactions energy: -118.174 where: short stacking energy: -109.708 Base-Backbone interact. energy: -0.005 local terms energy: -111.373891 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -206.749712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.749712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.749712 (E_RNA) where: Base-Base interactions energy: -106.818 where: short stacking energy: -103.426 Base-Backbone interact. energy: -0.098 local terms energy: -99.833483 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -18.752 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: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -212.890554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.890554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.890554 (E_RNA) where: Base-Base interactions energy: -113.341 where: short stacking energy: -110.449 Base-Backbone interact. energy: -0.142 local terms energy: -99.407796 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -171.350372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.350372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.350372 (E_RNA) where: Base-Base interactions energy: -84.379 where: short stacking energy: -76.378 Base-Backbone interact. energy: -0.115 local terms energy: -86.856798 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -14.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -159.876807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.876807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.876807 (E_RNA) where: Base-Base interactions energy: -75.922 where: short stacking energy: -71.097 Base-Backbone interact. energy: -0.325 local terms energy: -83.629963 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -142.004978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.004978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.004978 (E_RNA) where: Base-Base interactions energy: -64.046 where: short stacking energy: -63.708 Base-Backbone interact. energy: -0.227 local terms energy: -77.732356 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -6.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -127.021870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.021870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.021870 (E_RNA) where: Base-Base interactions energy: -52.670 where: short stacking energy: -49.188 Base-Backbone interact. energy: -0.261 local terms energy: -74.090300 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -11.693 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: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -123.194007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.194007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.194007 (E_RNA) where: Base-Base interactions energy: -49.078 where: short stacking energy: -49.938 Base-Backbone interact. energy: -0.430 local terms energy: -73.685506 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: 0.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -140.774027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.774027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.774027 (E_RNA) where: Base-Base interactions energy: -59.745 where: short stacking energy: -58.536 Base-Backbone interact. energy: -0.282 local terms energy: -80.746986 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -10.456 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: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -234.265977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.265977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.265977 (E_RNA) where: Base-Base interactions energy: -118.994 where: short stacking energy: -118.994 Base-Backbone interact. energy: 0.259 local terms energy: -115.531275 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -215.680074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.680074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.680074 (E_RNA) where: Base-Base interactions energy: -103.021 where: short stacking energy: -102.194 Base-Backbone interact. energy: -0.001 local terms energy: -112.658640 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -207.536385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.536385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.536385 (E_RNA) where: Base-Base interactions energy: -103.687 where: short stacking energy: -103.687 Base-Backbone interact. energy: -0.059 local terms energy: -103.790183 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -210.576450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.576450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.576450 (E_RNA) where: Base-Base interactions energy: -108.113 where: short stacking energy: -106.772 Base-Backbone interact. energy: -0.121 local terms energy: -102.342119 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -173.014419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.014419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.014419 (E_RNA) where: Base-Base interactions energy: -89.309 where: short stacking energy: -89.309 Base-Backbone interact. energy: -0.110 local terms energy: -83.594992 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -152.014278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.014278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.014278 (E_RNA) where: Base-Base interactions energy: -58.404 where: short stacking energy: -58.404 Base-Backbone interact. energy: -0.325 local terms energy: -93.286038 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -164.663677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.663677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.663677 (E_RNA) where: Base-Base interactions energy: -78.236 where: short stacking energy: -76.000 Base-Backbone interact. energy: -0.032 local terms energy: -86.395956 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -15.403 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: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -136.979143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.979143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.979143 (E_RNA) where: Base-Base interactions energy: -62.381 where: short stacking energy: -60.112 Base-Backbone interact. energy: 0.390 local terms energy: -74.988645 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -8.471 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: 341 Temperature: 1.300000 Total energy: -135.066798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.066798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.066798 (E_RNA) where: Base-Base interactions energy: -58.513 where: short stacking energy: -57.947 Base-Backbone interact. energy: -0.071 local terms energy: -76.482637 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -2.355 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: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -118.745486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.745486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.745486 (E_RNA) where: Base-Base interactions energy: -50.356 where: short stacking energy: -47.554 Base-Backbone interact. energy: -0.540 local terms energy: -67.850045 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -4.734 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -219.433057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.433057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.433057 (E_RNA) where: Base-Base interactions energy: -112.733 where: short stacking energy: -112.156 Base-Backbone interact. energy: -0.513 local terms energy: -106.187562 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -26.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -202.960954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.960954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.960954 (E_RNA) where: Base-Base interactions energy: -100.071 where: short stacking energy: -97.250 Base-Backbone interact. energy: -0.124 local terms energy: -102.765796 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -197.933057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.933057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.933057 (E_RNA) where: Base-Base interactions energy: -89.946 where: short stacking energy: -89.946 Base-Backbone interact. energy: -0.481 local terms energy: -107.505997 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -186.320785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.320785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.320785 (E_RNA) where: Base-Base interactions energy: -88.824 where: short stacking energy: -88.824 Base-Backbone interact. energy: -0.416 local terms energy: -97.080507 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -14.187 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: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -180.215508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.215508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.215508 (E_RNA) where: Base-Base interactions energy: -79.883 where: short stacking energy: -79.883 Base-Backbone interact. energy: -0.259 local terms energy: -100.073876 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -16.626 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: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -150.167847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.167847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.167847 (E_RNA) where: Base-Base interactions energy: -66.310 where: short stacking energy: -65.749 Base-Backbone interact. energy: -0.506 local terms energy: -83.352147 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -8.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -165.629612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.629612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.629612 (E_RNA) where: Base-Base interactions energy: -74.311 where: short stacking energy: -74.311 Base-Backbone interact. energy: 2.456 local terms energy: -93.774378 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -18.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -136.256214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.256214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.256214 (E_RNA) where: Base-Base interactions energy: -47.364 where: short stacking energy: -47.091 Base-Backbone interact. energy: -0.545 local terms energy: -88.347627 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -8.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -134.359799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.359799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.359799 (E_RNA) where: Base-Base interactions energy: -62.952 where: short stacking energy: -61.876 Base-Backbone interact. energy: -0.015 local terms energy: -71.392992 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -127.274989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.274989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.274989 (E_RNA) where: Base-Base interactions energy: -50.034 where: short stacking energy: -50.034 Base-Backbone interact. energy: -0.658 local terms energy: -76.583177 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -227.928565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.928565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.928565 (E_RNA) where: Base-Base interactions energy: -111.635 where: short stacking energy: -111.635 Base-Backbone interact. energy: -0.099 local terms energy: -116.195329 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -217.820585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.820585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.820585 (E_RNA) where: Base-Base interactions energy: -112.651 where: short stacking energy: -109.363 Base-Backbone interact. energy: -1.011 local terms energy: -104.158345 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -199.849299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.849299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.849299 (E_RNA) where: Base-Base interactions energy: -101.119 where: short stacking energy: -101.119 Base-Backbone interact. energy: 0.974 local terms energy: -99.704298 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -14.507 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: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -185.132579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.132579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.132579 (E_RNA) where: Base-Base interactions energy: -90.771 where: short stacking energy: -90.127 Base-Backbone interact. energy: -0.263 local terms energy: -94.098581 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -17.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -150.803267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.803267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.803267 (E_RNA) where: Base-Base interactions energy: -71.557 where: short stacking energy: -69.486 Base-Backbone interact. energy: -0.211 local terms energy: -79.035132 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -160.305520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.305520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.305520 (E_RNA) where: Base-Base interactions energy: -68.765 where: short stacking energy: -66.686 Base-Backbone interact. energy: 0.773 local terms energy: -92.313717 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -131.173712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.173712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.173712 (E_RNA) where: Base-Base interactions energy: -57.029 where: short stacking energy: -49.661 Base-Backbone interact. energy: -0.725 local terms energy: -73.419792 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -10.249 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: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -139.267030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.267030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.267030 (E_RNA) where: Base-Base interactions energy: -62.313 where: short stacking energy: -62.313 Base-Backbone interact. energy: -0.222 local terms energy: -76.731553 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -14.410 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: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -130.989025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.989025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.989025 (E_RNA) where: Base-Base interactions energy: -56.982 where: short stacking energy: -54.568 Base-Backbone interact. energy: -0.559 local terms energy: -73.447961 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -9.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -118.323529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.323529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.323529 (E_RNA) where: Base-Base interactions energy: -48.262 where: short stacking energy: -45.166 Base-Backbone interact. energy: -0.239 local terms energy: -69.822575 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -240.963944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.963944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.963944 (E_RNA) where: Base-Base interactions energy: -128.220 where: short stacking energy: -127.445 Base-Backbone interact. energy: -0.000 local terms energy: -112.743544 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -33.854 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: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -226.660648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.660648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.660648 (E_RNA) where: Base-Base interactions energy: -115.253 where: short stacking energy: -112.379 Base-Backbone interact. energy: -0.039 local terms energy: -111.368744 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -194.783014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.783014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.783014 (E_RNA) where: Base-Base interactions energy: -92.013 where: short stacking energy: -92.013 Base-Backbone interact. energy: -0.097 local terms energy: -102.673425 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -181.541198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.541198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.541198 (E_RNA) where: Base-Base interactions energy: -82.618 where: short stacking energy: -81.978 Base-Backbone interact. energy: -0.112 local terms energy: -98.810586 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -172.051714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.051714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.051714 (E_RNA) where: Base-Base interactions energy: -77.539 where: short stacking energy: -77.539 Base-Backbone interact. energy: -0.158 local terms energy: -94.355414 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -160.252141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.252141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.252141 (E_RNA) where: Base-Base interactions energy: -69.000 where: short stacking energy: -68.969 Base-Backbone interact. energy: -0.169 local terms energy: -91.083416 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -148.884004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.884004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.884004 (E_RNA) where: Base-Base interactions energy: -61.155 where: short stacking energy: -61.155 Base-Backbone interact. energy: -0.042 local terms energy: -87.687510 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -9.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -137.347185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.347185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.347185 (E_RNA) where: Base-Base interactions energy: -67.349 where: short stacking energy: -64.645 Base-Backbone interact. energy: -0.248 local terms energy: -69.749682 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -6.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -120.834693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.834693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.834693 (E_RNA) where: Base-Base interactions energy: -56.879 where: short stacking energy: -56.879 Base-Backbone interact. energy: -0.226 local terms energy: -63.729413 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -11.776 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: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -133.749197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.749197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.749197 (E_RNA) where: Base-Base interactions energy: -62.576 where: short stacking energy: -62.576 Base-Backbone interact. energy: -0.063 local terms energy: -71.109705 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -7.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -225.286469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.286469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.286469 (E_RNA) where: Base-Base interactions energy: -110.366 where: short stacking energy: -110.235 Base-Backbone interact. energy: 0.596 local terms energy: -115.517114 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -212.160624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.160624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.160624 (E_RNA) where: Base-Base interactions energy: -107.290 where: short stacking energy: -106.408 Base-Backbone interact. energy: -0.799 local terms energy: -104.071914 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -197.906387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.906387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.906387 (E_RNA) where: Base-Base interactions energy: -103.054 where: short stacking energy: -103.054 Base-Backbone interact. energy: -0.147 local terms energy: -94.705624 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -12.839 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: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -180.426023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.426023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.426023 (E_RNA) where: Base-Base interactions energy: -88.418 where: short stacking energy: -74.555 Base-Backbone interact. energy: -0.294 local terms energy: -91.714020 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -14.417 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: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -184.552742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.552742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.552742 (E_RNA) where: Base-Base interactions energy: -89.237 where: short stacking energy: -89.237 Base-Backbone interact. energy: -0.013 local terms energy: -95.302831 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -10.091 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: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -162.448337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.448337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.448337 (E_RNA) where: Base-Base interactions energy: -76.779 where: short stacking energy: -75.482 Base-Backbone interact. energy: -0.013 local terms energy: -85.656126 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -11.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -147.190624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.190624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.190624 (E_RNA) where: Base-Base interactions energy: -69.167 where: short stacking energy: -66.613 Base-Backbone interact. energy: -0.655 local terms energy: -77.369142 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -8.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -136.444262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.444262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.444262 (E_RNA) where: Base-Base interactions energy: -66.354 where: short stacking energy: -63.306 Base-Backbone interact. energy: -0.334 local terms energy: -69.756666 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -7.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -136.493183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.493183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.493183 (E_RNA) where: Base-Base interactions energy: -56.170 where: short stacking energy: -56.170 Base-Backbone interact. energy: -0.114 local terms energy: -80.209082 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -9.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -128.374769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.374769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.374769 (E_RNA) where: Base-Base interactions energy: -62.083 where: short stacking energy: -60.311 Base-Backbone interact. energy: -1.211 local terms energy: -65.080996 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -10.868 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -3.552 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: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -231.568097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.568097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.568097 (E_RNA) where: Base-Base interactions energy: -122.017 where: short stacking energy: -114.210 Base-Backbone interact. energy: -0.406 local terms energy: -109.145882 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -203.680509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.680509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.680509 (E_RNA) where: Base-Base interactions energy: -105.003 where: short stacking energy: -103.030 Base-Backbone interact. energy: -0.112 local terms energy: -98.565450 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -13.592 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: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -188.348850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.348850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.348850 (E_RNA) where: Base-Base interactions energy: -91.607 where: short stacking energy: -91.563 Base-Backbone interact. energy: -0.117 local terms energy: -96.625551 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -12.149 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: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -185.459252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.459252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.459252 (E_RNA) where: Base-Base interactions energy: -94.180 where: short stacking energy: -94.180 Base-Backbone interact. energy: -0.003 local terms energy: -91.276082 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -152.595135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.595135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.595135 (E_RNA) where: Base-Base interactions energy: -59.107 where: short stacking energy: -57.198 Base-Backbone interact. energy: -0.139 local terms energy: -93.349295 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -172.267195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.267195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.267195 (E_RNA) where: Base-Base interactions energy: -81.149 where: short stacking energy: -81.149 Base-Backbone interact. energy: -0.020 local terms energy: -91.098220 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -12.017 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: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -140.101341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.101341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.101341 (E_RNA) where: Base-Base interactions energy: -58.662 where: short stacking energy: -60.062 Base-Backbone interact. energy: -0.200 local terms energy: -81.239462 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -11.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -136.279009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.279009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.279009 (E_RNA) where: Base-Base interactions energy: -60.716 where: short stacking energy: -58.731 Base-Backbone interact. energy: -0.114 local terms energy: -75.448943 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -5.674 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: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -118.564426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.564426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.564426 (E_RNA) where: Base-Base interactions energy: -50.740 where: short stacking energy: -48.568 Base-Backbone interact. energy: -0.107 local terms energy: -67.716840 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: 1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -124.466913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.466913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.466913 (E_RNA) where: Base-Base interactions energy: -50.753 where: short stacking energy: -50.753 Base-Backbone interact. energy: -0.175 local terms energy: -73.539053 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -7.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -226.782837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.782837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.782837 (E_RNA) where: Base-Base interactions energy: -116.189 where: short stacking energy: -116.189 Base-Backbone interact. energy: -0.002 local terms energy: -110.591298 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -212.769870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.769870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.769870 (E_RNA) where: Base-Base interactions energy: -111.666 where: short stacking energy: -109.736 Base-Backbone interact. energy: -0.003 local terms energy: -101.101056 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -181.791252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.791252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.791252 (E_RNA) where: Base-Base interactions energy: -85.380 where: short stacking energy: -83.692 Base-Backbone interact. energy: -0.845 local terms energy: -95.566549 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -15.123 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: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -204.513504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.513504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.513504 (E_RNA) where: Base-Base interactions energy: -107.674 where: short stacking energy: -107.674 Base-Backbone interact. energy: -0.005 local terms energy: -96.835083 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -4.075 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -159.002354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.002354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.002354 (E_RNA) where: Base-Base interactions energy: -65.596 where: short stacking energy: -66.996 Base-Backbone interact. energy: -1.955 local terms energy: -91.450851 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -13.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -169.147134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.147134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.147134 (E_RNA) where: Base-Base interactions energy: -80.940 where: short stacking energy: -78.456 Base-Backbone interact. energy: -0.446 local terms energy: -87.761246 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -15.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -148.574423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.574423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.574423 (E_RNA) where: Base-Base interactions energy: -62.878 where: short stacking energy: -61.793 Base-Backbone interact. energy: -0.115 local terms energy: -85.581922 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -14.821 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: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -127.309963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.309963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.309963 (E_RNA) where: Base-Base interactions energy: -55.113 where: short stacking energy: -53.151 Base-Backbone interact. energy: -1.055 local terms energy: -71.142309 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -11.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -129.689664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.689664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.689664 (E_RNA) where: Base-Base interactions energy: -49.373 where: short stacking energy: -47.791 Base-Backbone interact. energy: -0.233 local terms energy: -80.083367 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -2.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -138.826312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.826312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.826312 (E_RNA) where: Base-Base interactions energy: -66.170 where: short stacking energy: -67.610 Base-Backbone interact. energy: -0.280 local terms energy: -72.375893 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -6.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -231.775394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.775394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.775394 (E_RNA) where: Base-Base interactions energy: -118.392 where: short stacking energy: -118.392 Base-Backbone interact. energy: -0.006 local terms energy: -113.376756 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -28.511 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: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -221.554440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.554440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.554440 (E_RNA) where: Base-Base interactions energy: -116.399 where: short stacking energy: -116.399 Base-Backbone interact. energy: -0.071 local terms energy: -105.084147 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -198.550042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.550042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.550042 (E_RNA) where: Base-Base interactions energy: -98.892 where: short stacking energy: -98.892 Base-Backbone interact. energy: -0.060 local terms energy: -99.598248 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -191.884212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.884212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.884212 (E_RNA) where: Base-Base interactions energy: -91.119 where: short stacking energy: -91.539 Base-Backbone interact. energy: -0.658 local terms energy: -100.106694 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -20.440 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: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -181.075255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.075255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.075255 (E_RNA) where: Base-Base interactions energy: -85.382 where: short stacking energy: -84.481 Base-Backbone interact. energy: -0.791 local terms energy: -94.902721 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -15.826 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: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -175.555915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.555915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.555915 (E_RNA) where: Base-Base interactions energy: -79.136 where: short stacking energy: -79.094 Base-Backbone interact. energy: -1.490 local terms energy: -94.929921 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -15.977 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: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -145.321418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.321418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.321418 (E_RNA) where: Base-Base interactions energy: -64.406 where: short stacking energy: -61.991 Base-Backbone interact. energy: 0.898 local terms energy: -81.813018 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -12.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -133.049383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.049383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.049383 (E_RNA) where: Base-Base interactions energy: -58.688 where: short stacking energy: -51.950 Base-Backbone interact. energy: -2.809 local terms energy: -71.552955 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -3.208 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: 348 Temperature: 1.300000 Total energy: -131.513013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.513013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.513013 (E_RNA) where: Base-Base interactions energy: -52.165 where: short stacking energy: -51.758 Base-Backbone interact. energy: -0.394 local terms energy: -78.953567 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -6.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -109.024267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.024267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.024267 (E_RNA) where: Base-Base interactions energy: -45.139 where: short stacking energy: -42.215 Base-Backbone interact. energy: 0.173 local terms energy: -64.058122 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -10.124 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -2.361 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: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -225.149521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.149521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.149521 (E_RNA) where: Base-Base interactions energy: -115.223 where: short stacking energy: -115.223 Base-Backbone interact. energy: -0.003 local terms energy: -109.923470 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -207.954080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.954080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.954080 (E_RNA) where: Base-Base interactions energy: -98.875 where: short stacking energy: -94.865 Base-Backbone interact. energy: -0.002 local terms energy: -109.077186 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -187.763086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.763086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.763086 (E_RNA) where: Base-Base interactions energy: -90.647 where: short stacking energy: -89.788 Base-Backbone interact. energy: -0.151 local terms energy: -96.964985 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -15.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -193.381848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.381848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.381848 (E_RNA) where: Base-Base interactions energy: -91.697 where: short stacking energy: -91.697 Base-Backbone interact. energy: -0.084 local terms energy: -101.601039 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -180.830151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.830151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.830151 (E_RNA) where: Base-Base interactions energy: -84.167 where: short stacking energy: -84.167 Base-Backbone interact. energy: -0.229 local terms energy: -96.434757 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -157.453407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.453407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.453407 (E_RNA) where: Base-Base interactions energy: -79.720 where: short stacking energy: -79.042 Base-Backbone interact. energy: -0.109 local terms energy: -77.623872 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -14.133 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: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -131.775508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.775508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.775508 (E_RNA) where: Base-Base interactions energy: -58.836 where: short stacking energy: -58.836 Base-Backbone interact. energy: -0.098 local terms energy: -72.841474 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -15.017 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: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -128.995119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.995119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.995119 (E_RNA) where: Base-Base interactions energy: -49.089 where: short stacking energy: -45.508 Base-Backbone interact. energy: -1.108 local terms energy: -78.798978 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -10.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -109.109295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.109295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.109295 (E_RNA) where: Base-Base interactions energy: -39.787 where: short stacking energy: -35.523 Base-Backbone interact. energy: -0.692 local terms energy: -68.630111 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -13.343 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: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -135.467399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.467399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.467399 (E_RNA) where: Base-Base interactions energy: -64.083 where: short stacking energy: -59.286 Base-Backbone interact. energy: -0.045 local terms energy: -71.339162 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -8.950 flat angles P-C4'-P energy: -5.014 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: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -222.394001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.394001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.394001 (E_RNA) where: Base-Base interactions energy: -114.682 where: short stacking energy: -114.682 Base-Backbone interact. energy: -0.645 local terms energy: -107.067521 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -209.348357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.348357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.348357 (E_RNA) where: Base-Base interactions energy: -101.512 where: short stacking energy: -101.512 Base-Backbone interact. energy: -0.002 local terms energy: -107.834431 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -224.817723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.817723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.817723 (E_RNA) where: Base-Base interactions energy: -115.372 where: short stacking energy: -110.614 Base-Backbone interact. energy: -0.205 local terms energy: -109.240596 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -28.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -170.544301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.544301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.544301 (E_RNA) where: Base-Base interactions energy: -81.241 where: short stacking energy: -81.241 Base-Backbone interact. energy: -0.844 local terms energy: -88.459380 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -18.191 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: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -183.399127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.399127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.399127 (E_RNA) where: Base-Base interactions energy: -92.487 where: short stacking energy: -91.249 Base-Backbone interact. energy: 0.044 local terms energy: -90.955389 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -159.574129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.574129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.574129 (E_RNA) where: Base-Base interactions energy: -68.718 where: short stacking energy: -67.724 Base-Backbone interact. energy: -0.286 local terms energy: -90.569414 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -141.209414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.209414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.209414 (E_RNA) where: Base-Base interactions energy: -64.185 where: short stacking energy: -63.735 Base-Backbone interact. energy: -0.202 local terms energy: -76.821615 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -16.227 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: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -132.378237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.378237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.378237 (E_RNA) where: Base-Base interactions energy: -62.380 where: short stacking energy: -55.386 Base-Backbone interact. energy: -0.251 local terms energy: -69.747134 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: 1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -124.031810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.031810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.031810 (E_RNA) where: Base-Base interactions energy: -50.128 where: short stacking energy: -49.153 Base-Backbone interact. energy: -0.578 local terms energy: -73.325358 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -11.454 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: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -110.345383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.345383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.345383 (E_RNA) where: Base-Base interactions energy: -48.762 where: short stacking energy: -47.475 Base-Backbone interact. energy: -0.163 local terms energy: -61.420951 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -8.887 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: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -244.670305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.670305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.670305 (E_RNA) where: Base-Base interactions energy: -129.753 where: short stacking energy: -129.753 Base-Backbone interact. energy: -0.003 local terms energy: -114.914452 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -221.622988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.622988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.622988 (E_RNA) where: Base-Base interactions energy: -113.516 where: short stacking energy: -102.804 Base-Backbone interact. energy: -0.120 local terms energy: -107.986700 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -194.248924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.248924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.248924 (E_RNA) where: Base-Base interactions energy: -92.336 where: short stacking energy: -92.336 Base-Backbone interact. energy: -0.044 local terms energy: -101.869035 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -24.968 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: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -215.791168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.791168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.791168 (E_RNA) where: Base-Base interactions energy: -112.243 where: short stacking energy: -112.243 Base-Backbone interact. energy: -0.037 local terms energy: -103.511330 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -162.011998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.011998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.011998 (E_RNA) where: Base-Base interactions energy: -74.705 where: short stacking energy: -72.235 Base-Backbone interact. energy: -0.139 local terms energy: -87.168057 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -11.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -135.020868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.020868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.020868 (E_RNA) where: Base-Base interactions energy: -56.361 where: short stacking energy: -56.361 Base-Backbone interact. energy: -0.084 local terms energy: -78.576307 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -7.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -140.501214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.501214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.501214 (E_RNA) where: Base-Base interactions energy: -62.490 where: short stacking energy: -58.713 Base-Backbone interact. energy: -0.155 local terms energy: -77.856098 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -16.516 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: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -130.024654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.024654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.024654 (E_RNA) where: Base-Base interactions energy: -63.882 where: short stacking energy: -56.909 Base-Backbone interact. energy: -0.082 local terms energy: -66.060758 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -17.492 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: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -125.302647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.302647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.302647 (E_RNA) where: Base-Base interactions energy: -44.328 where: short stacking energy: -42.576 Base-Backbone interact. energy: 0.342 local terms energy: -81.317086 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -117.399652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.399652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.399652 (E_RNA) where: Base-Base interactions energy: -49.757 where: short stacking energy: -49.156 Base-Backbone interact. energy: 0.564 local terms energy: -68.206340 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -6.181 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: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -241.020362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.020362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.020362 (E_RNA) where: Base-Base interactions energy: -128.670 where: short stacking energy: -125.735 Base-Backbone interact. energy: -0.161 local terms energy: -112.188838 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -29.969 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: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -223.245277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.245277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.245277 (E_RNA) where: Base-Base interactions energy: -111.382 where: short stacking energy: -111.382 Base-Backbone interact. energy: -0.030 local terms energy: -111.832614 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -208.146550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.146550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.146550 (E_RNA) where: Base-Base interactions energy: -103.718 where: short stacking energy: -94.673 Base-Backbone interact. energy: -0.013 local terms energy: -104.416200 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -16.921 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: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -173.470863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.470863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.470863 (E_RNA) where: Base-Base interactions energy: -77.111 where: short stacking energy: -77.111 Base-Backbone interact. energy: -0.200 local terms energy: -96.160165 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -13.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -179.852293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.852293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.852293 (E_RNA) where: Base-Base interactions energy: -90.701 where: short stacking energy: -90.439 Base-Backbone interact. energy: 0.085 local terms energy: -89.236122 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -14.829 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: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -160.418033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.418033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.418033 (E_RNA) where: Base-Base interactions energy: -73.984 where: short stacking energy: -74.184 Base-Backbone interact. energy: -0.099 local terms energy: -86.334425 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -11.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -156.109635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.109635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.109635 (E_RNA) where: Base-Base interactions energy: -64.888 where: short stacking energy: -61.822 Base-Backbone interact. energy: -0.073 local terms energy: -91.148783 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -16.452 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: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -151.792842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.792842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.792842 (E_RNA) where: Base-Base interactions energy: -74.421 where: short stacking energy: -70.646 Base-Backbone interact. energy: 0.992 local terms energy: -78.364435 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -12.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -120.495089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.495089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.495089 (E_RNA) where: Base-Base interactions energy: -44.932 where: short stacking energy: -42.829 Base-Backbone interact. energy: -0.228 local terms energy: -75.335130 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -4.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -123.272035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.272035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.272035 (E_RNA) where: Base-Base interactions energy: -46.437 where: short stacking energy: -46.437 Base-Backbone interact. energy: -1.425 local terms energy: -75.409770 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -14.547 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: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -230.880998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.880998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.880998 (E_RNA) where: Base-Base interactions energy: -116.375 where: short stacking energy: -113.718 Base-Backbone interact. energy: -0.193 local terms energy: -114.313409 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -212.050127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.050127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.050127 (E_RNA) where: Base-Base interactions energy: -103.421 where: short stacking energy: -103.421 Base-Backbone interact. energy: -1.575 local terms energy: -107.053444 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -23.568 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: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -208.925961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.925961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.925961 (E_RNA) where: Base-Base interactions energy: -106.413 where: short stacking energy: -106.413 Base-Backbone interact. energy: -0.140 local terms energy: -102.372394 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -202.001295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.001295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.001295 (E_RNA) where: Base-Base interactions energy: -108.804 where: short stacking energy: -102.122 Base-Backbone interact. energy: 0.976 local terms energy: -94.173104 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -23.048 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: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -172.063538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.063538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.063538 (E_RNA) where: Base-Base interactions energy: -82.213 where: short stacking energy: -78.720 Base-Backbone interact. energy: 1.151 local terms energy: -91.001764 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -11.916 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: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -164.583589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.583589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.583589 (E_RNA) where: Base-Base interactions energy: -78.095 where: short stacking energy: -74.156 Base-Backbone interact. energy: -0.306 local terms energy: -86.182771 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -11.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -139.941298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.941298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.941298 (E_RNA) where: Base-Base interactions energy: -58.039 where: short stacking energy: -57.726 Base-Backbone interact. energy: -0.644 local terms energy: -81.258276 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -134.913536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.913536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.913536 (E_RNA) where: Base-Base interactions energy: -52.297 where: short stacking energy: -52.297 Base-Backbone interact. energy: -0.117 local terms energy: -82.499944 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -127.825193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.825193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.825193 (E_RNA) where: Base-Base interactions energy: -52.783 where: short stacking energy: -49.690 Base-Backbone interact. energy: -1.849 local terms energy: -73.193176 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -3.699 tors. eta vs tors. theta energy: -5.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -124.469129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.469129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.469129 (E_RNA) where: Base-Base interactions energy: -42.333 where: short stacking energy: -42.333 Base-Backbone interact. energy: 0.129 local terms energy: -82.265820 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -5.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -213.410565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.410565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.410565 (E_RNA) where: Base-Base interactions energy: -111.527 where: short stacking energy: -111.527 Base-Backbone interact. energy: -0.107 local terms energy: -101.776002 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -20.490 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: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -218.521820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.521820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.521820 (E_RNA) where: Base-Base interactions energy: -105.717 where: short stacking energy: -102.669 Base-Backbone interact. energy: -0.006 local terms energy: -112.798814 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -24.520 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: 354 Temperature: 1.000000 Total energy: -200.636981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.636981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.636981 (E_RNA) where: Base-Base interactions energy: -104.951 where: short stacking energy: -97.193 Base-Backbone interact. energy: -0.260 local terms energy: -95.426485 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -13.168 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: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -177.642022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.642022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.642022 (E_RNA) where: Base-Base interactions energy: -86.408 where: short stacking energy: -83.055 Base-Backbone interact. energy: -0.183 local terms energy: -91.051658 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -182.162933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.162933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.162933 (E_RNA) where: Base-Base interactions energy: -85.990 where: short stacking energy: -83.637 Base-Backbone interact. energy: -0.482 local terms energy: -95.691487 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -16.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -150.381092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.381092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.381092 (E_RNA) where: Base-Base interactions energy: -73.494 where: short stacking energy: -73.494 Base-Backbone interact. energy: -0.122 local terms energy: -76.764635 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -8.012 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: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -149.801433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.801433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.801433 (E_RNA) where: Base-Base interactions energy: -74.405 where: short stacking energy: -71.921 Base-Backbone interact. energy: -0.125 local terms energy: -75.271449 where: bonds (distance) C4'-P energy: -10.512 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -13.263 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: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -136.002810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.002810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.002810 (E_RNA) where: Base-Base interactions energy: -51.577 where: short stacking energy: -51.577 Base-Backbone interact. energy: -0.265 local terms energy: -84.160902 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -127.024626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.024626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.024626 (E_RNA) where: Base-Base interactions energy: -62.463 where: short stacking energy: -58.449 Base-Backbone interact. energy: -0.339 local terms energy: -64.222324 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -3.489 tors. eta vs tors. theta energy: -6.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -111.892983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.892983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.892983 (E_RNA) where: Base-Base interactions energy: -39.977 where: short stacking energy: -38.434 Base-Backbone interact. energy: 0.049 local terms energy: -71.964914 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -212.190596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.190596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.190596 (E_RNA) where: Base-Base interactions energy: -97.524 where: short stacking energy: -97.524 Base-Backbone interact. energy: 0.153 local terms energy: -114.819584 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -20.908 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: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -211.432030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.432030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.432030 (E_RNA) where: Base-Base interactions energy: -106.309 where: short stacking energy: -106.309 Base-Backbone interact. energy: -0.054 local terms energy: -105.069434 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -22.541 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: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -213.157588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.157588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.157588 (E_RNA) where: Base-Base interactions energy: -102.287 where: short stacking energy: -100.069 Base-Backbone interact. energy: -0.068 local terms energy: -110.802732 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -29.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -190.262347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.262347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.262347 (E_RNA) where: Base-Base interactions energy: -96.833 where: short stacking energy: -92.708 Base-Backbone interact. energy: -0.277 local terms energy: -93.152275 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -11.567 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: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -175.135278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.135278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.135278 (E_RNA) where: Base-Base interactions energy: -79.866 where: short stacking energy: -79.866 Base-Backbone interact. energy: -0.030 local terms energy: -95.239400 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -152.123497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.123497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.123497 (E_RNA) where: Base-Base interactions energy: -67.379 where: short stacking energy: -63.149 Base-Backbone interact. energy: 1.365 local terms energy: -86.109657 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -12.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -130.858261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.858261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.858261 (E_RNA) where: Base-Base interactions energy: -52.490 where: short stacking energy: -52.490 Base-Backbone interact. energy: 0.329 local terms energy: -78.697251 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -121.317106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.317106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.317106 (E_RNA) where: Base-Base interactions energy: -57.764 where: short stacking energy: -57.669 Base-Backbone interact. energy: -0.118 local terms energy: -63.434493 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -6.146 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: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -129.098206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.098206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.098206 (E_RNA) where: Base-Base interactions energy: -61.044 where: short stacking energy: -61.244 Base-Backbone interact. energy: 0.044 local terms energy: -68.098020 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -126.555646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.555646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.555646 (E_RNA) where: Base-Base interactions energy: -52.984 where: short stacking energy: -52.984 Base-Backbone interact. energy: 0.296 local terms energy: -73.867093 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -5.352 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -238.229647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.229647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.229647 (E_RNA) where: Base-Base interactions energy: -122.319 where: short stacking energy: -122.319 Base-Backbone interact. energy: -0.004 local terms energy: -115.906855 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -30.490 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: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -211.785983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.785983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.785983 (E_RNA) where: Base-Base interactions energy: -103.763 where: short stacking energy: -100.166 Base-Backbone interact. energy: 0.465 local terms energy: -108.488102 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -208.755473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.755473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.755473 (E_RNA) where: Base-Base interactions energy: -107.101 where: short stacking energy: -98.635 Base-Backbone interact. energy: -0.303 local terms energy: -101.350788 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -14.961 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: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -185.970786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.970786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.970786 (E_RNA) where: Base-Base interactions energy: -94.962 where: short stacking energy: -90.102 Base-Backbone interact. energy: -0.075 local terms energy: -90.934564 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -14.912 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: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -161.101588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.101588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.101588 (E_RNA) where: Base-Base interactions energy: -68.957 where: short stacking energy: -68.957 Base-Backbone interact. energy: 0.995 local terms energy: -93.139947 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -18.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -175.433407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.433407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.433407 (E_RNA) where: Base-Base interactions energy: -79.790 where: short stacking energy: -79.790 Base-Backbone interact. energy: -0.199 local terms energy: -95.443748 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -15.395 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: 356 Temperature: 1.200000 Total energy: -154.183282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.183282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.183282 (E_RNA) where: Base-Base interactions energy: -66.477 where: short stacking energy: -65.179 Base-Backbone interact. energy: -1.109 local terms energy: -86.597240 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -141.233038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.233038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.233038 (E_RNA) where: Base-Base interactions energy: -65.896 where: short stacking energy: -65.896 Base-Backbone interact. energy: -0.298 local terms energy: -75.038962 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -10.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -112.534236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.534236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.534236 (E_RNA) where: Base-Base interactions energy: -47.450 where: short stacking energy: -41.228 Base-Backbone interact. energy: -0.459 local terms energy: -64.625693 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -2.883 tors. eta vs tors. theta energy: -3.235 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: 356 Temperature: 1.350000 Total energy: -120.738326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.738326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.738326 (E_RNA) where: Base-Base interactions energy: -44.963 where: short stacking energy: -43.558 Base-Backbone interact. energy: -0.035 local terms energy: -75.740919 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -238.953733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.953733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.953733 (E_RNA) where: Base-Base interactions energy: -121.338 where: short stacking energy: -121.338 Base-Backbone interact. energy: -0.006 local terms energy: -117.609515 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -212.571640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.571640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.571640 (E_RNA) where: Base-Base interactions energy: -117.250 where: short stacking energy: -101.473 Base-Backbone interact. energy: -0.118 local terms energy: -95.203526 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -9.405 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: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -200.403388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.403388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.403388 (E_RNA) where: Base-Base interactions energy: -99.622 where: short stacking energy: -99.622 Base-Backbone interact. energy: -0.211 local terms energy: -100.570874 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -18.295 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: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -174.898532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.898532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.898532 (E_RNA) where: Base-Base interactions energy: -81.600 where: short stacking energy: -81.600 Base-Backbone interact. energy: -0.040 local terms energy: -93.258524 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -15.681 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: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -190.056661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.056661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.056661 (E_RNA) where: Base-Base interactions energy: -91.586 where: short stacking energy: -90.439 Base-Backbone interact. energy: -0.227 local terms energy: -98.243737 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -10.305 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: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -154.245311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.245311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.245311 (E_RNA) where: Base-Base interactions energy: -64.684 where: short stacking energy: -64.684 Base-Backbone interact. energy: -0.065 local terms energy: -89.496089 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -148.852987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.852987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.852987 (E_RNA) where: Base-Base interactions energy: -67.361 where: short stacking energy: -62.482 Base-Backbone interact. energy: -0.141 local terms energy: -81.350139 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -9.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -120.538142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.538142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.538142 (E_RNA) where: Base-Base interactions energy: -47.972 where: short stacking energy: -47.972 Base-Backbone interact. energy: -0.430 local terms energy: -72.135765 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -6.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -107.469315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.469315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.469315 (E_RNA) where: Base-Base interactions energy: -51.952 where: short stacking energy: -49.127 Base-Backbone interact. energy: -0.251 local terms energy: -55.266148 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -3.084 flat angles P-C4'-P energy: -10.433 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: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -110.481240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.481240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.481240 (E_RNA) where: Base-Base interactions energy: -40.831 where: short stacking energy: -40.831 Base-Backbone interact. energy: -0.319 local terms energy: -69.331650 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -3.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -235.659263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.659263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.659263 (E_RNA) where: Base-Base interactions energy: -119.307 where: short stacking energy: -119.053 Base-Backbone interact. energy: -0.001 local terms energy: -116.351789 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -29.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -215.107352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.107352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.107352 (E_RNA) where: Base-Base interactions energy: -111.629 where: short stacking energy: -103.515 Base-Backbone interact. energy: -0.559 local terms energy: -102.919881 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -190.627538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.627538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.627538 (E_RNA) where: Base-Base interactions energy: -95.000 where: short stacking energy: -93.234 Base-Backbone interact. energy: -0.276 local terms energy: -95.351680 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -191.413684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.413684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.413684 (E_RNA) where: Base-Base interactions energy: -97.761 where: short stacking energy: -95.066 Base-Backbone interact. energy: -0.078 local terms energy: -93.574441 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -165.600029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.600029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.600029 (E_RNA) where: Base-Base interactions energy: -76.430 where: short stacking energy: -73.932 Base-Backbone interact. energy: -0.182 local terms energy: -88.987751 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -14.237 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: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -166.400480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.400480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.400480 (E_RNA) where: Base-Base interactions energy: -77.442 where: short stacking energy: -76.111 Base-Backbone interact. energy: 1.421 local terms energy: -90.378920 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -7.409 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: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -136.343646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.343646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.343646 (E_RNA) where: Base-Base interactions energy: -54.692 where: short stacking energy: -54.692 Base-Backbone interact. energy: -0.214 local terms energy: -81.438273 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -7.019 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: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -126.960942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.960942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.960942 (E_RNA) where: Base-Base interactions energy: -51.503 where: short stacking energy: -52.665 Base-Backbone interact. energy: 0.392 local terms energy: -75.850024 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -132.897064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.897064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.897064 (E_RNA) where: Base-Base interactions energy: -55.473 where: short stacking energy: -55.109 Base-Backbone interact. energy: 0.247 local terms energy: -77.671030 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -114.749178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.749178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.749178 (E_RNA) where: Base-Base interactions energy: -50.758 where: short stacking energy: -48.647 Base-Backbone interact. energy: 0.474 local terms energy: -64.465212 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -227.276836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.276836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.276836 (E_RNA) where: Base-Base interactions energy: -113.190 where: short stacking energy: -113.190 Base-Backbone interact. energy: -0.018 local terms energy: -114.068574 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -216.613241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.613241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.613241 (E_RNA) where: Base-Base interactions energy: -110.141 where: short stacking energy: -100.960 Base-Backbone interact. energy: -0.831 local terms energy: -105.640906 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -23.472 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: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -196.163847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.163847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.163847 (E_RNA) where: Base-Base interactions energy: -95.818 where: short stacking energy: -87.589 Base-Backbone interact. energy: -1.022 local terms energy: -99.322965 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -202.137473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.137473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.137473 (E_RNA) where: Base-Base interactions energy: -107.080 where: short stacking energy: -101.919 Base-Backbone interact. energy: -0.007 local terms energy: -95.051324 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -176.306136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.306136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.306136 (E_RNA) where: Base-Base interactions energy: -74.166 where: short stacking energy: -71.803 Base-Backbone interact. energy: -0.178 local terms energy: -101.962083 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -11.345 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: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -167.781502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.781502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.781502 (E_RNA) where: Base-Base interactions energy: -73.525 where: short stacking energy: -72.810 Base-Backbone interact. energy: -0.552 local terms energy: -93.704515 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -10.177 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: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -158.732451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.732451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.732451 (E_RNA) where: Base-Base interactions energy: -77.099 where: short stacking energy: -68.585 Base-Backbone interact. energy: -0.267 local terms energy: -81.366743 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -14.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -128.162566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.162566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.162566 (E_RNA) where: Base-Base interactions energy: -57.182 where: short stacking energy: -54.438 Base-Backbone interact. energy: -0.947 local terms energy: -70.033134 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -6.300 flat angles P-C4'-P energy: -14.623 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: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -122.857599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.857599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.857599 (E_RNA) where: Base-Base interactions energy: -44.869 where: short stacking energy: -41.204 Base-Backbone interact. energy: -0.264 local terms energy: -77.724607 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -4.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -115.076449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.076449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.076449 (E_RNA) where: Base-Base interactions energy: -48.762 where: short stacking energy: -48.762 Base-Backbone interact. energy: -0.139 local terms energy: -66.175671 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -223.559292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.559292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.559292 (E_RNA) where: Base-Base interactions energy: -110.672 where: short stacking energy: -110.063 Base-Backbone interact. energy: -0.043 local terms energy: -112.844747 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -197.618974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.618974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.618974 (E_RNA) where: Base-Base interactions energy: -107.266 where: short stacking energy: -101.514 Base-Backbone interact. energy: -0.397 local terms energy: -89.956162 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -12.132 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: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -214.166464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.166464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.166464 (E_RNA) where: Base-Base interactions energy: -106.491 where: short stacking energy: -106.491 Base-Backbone interact. energy: -0.799 local terms energy: -106.876544 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -177.696773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.696773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.696773 (E_RNA) where: Base-Base interactions energy: -83.600 where: short stacking energy: -83.600 Base-Backbone interact. energy: -0.029 local terms energy: -94.067630 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -183.805682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.805682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.805682 (E_RNA) where: Base-Base interactions energy: -91.184 where: short stacking energy: -91.184 Base-Backbone interact. energy: -0.093 local terms energy: -92.528271 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -19.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -168.095076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.095076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.095076 (E_RNA) where: Base-Base interactions energy: -84.917 where: short stacking energy: -82.924 Base-Backbone interact. energy: 0.064 local terms energy: -83.242189 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -17.116 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: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -159.696645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.696645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.696645 (E_RNA) where: Base-Base interactions energy: -71.025 where: short stacking energy: -71.819 Base-Backbone interact. energy: -0.046 local terms energy: -88.624878 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -137.514989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.514989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.514989 (E_RNA) where: Base-Base interactions energy: -57.231 where: short stacking energy: -51.979 Base-Backbone interact. energy: -0.123 local terms energy: -80.160338 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -5.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -132.658478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.658478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.658478 (E_RNA) where: Base-Base interactions energy: -68.110 where: short stacking energy: -63.639 Base-Backbone interact. energy: -1.301 local terms energy: -63.247059 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -9.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -120.582857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.582857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.582857 (E_RNA) where: Base-Base interactions energy: -47.291 where: short stacking energy: -43.262 Base-Backbone interact. energy: -1.199 local terms energy: -72.093323 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -219.415429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.415429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.415429 (E_RNA) where: Base-Base interactions energy: -112.887 where: short stacking energy: -111.718 Base-Backbone interact. energy: -0.492 local terms energy: -106.036809 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -225.051208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.051208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.051208 (E_RNA) where: Base-Base interactions energy: -123.492 where: short stacking energy: -112.236 Base-Backbone interact. energy: -0.025 local terms energy: -101.534391 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -21.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -194.825370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.825370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.825370 (E_RNA) where: Base-Base interactions energy: -99.326 where: short stacking energy: -93.441 Base-Backbone interact. energy: -0.198 local terms energy: -95.301549 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -199.529829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.529829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.529829 (E_RNA) where: Base-Base interactions energy: -97.260 where: short stacking energy: -97.260 Base-Backbone interact. energy: -0.104 local terms energy: -102.165730 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -21.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -165.731243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.731243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.731243 (E_RNA) where: Base-Base interactions energy: -75.007 where: short stacking energy: -71.003 Base-Backbone interact. energy: -0.385 local terms energy: -90.338840 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -9.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -184.928638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.928638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.928638 (E_RNA) where: Base-Base interactions energy: -92.375 where: short stacking energy: -91.688 Base-Backbone interact. energy: -0.178 local terms energy: -92.376505 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -23.566 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: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -147.291545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.291545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.291545 (E_RNA) where: Base-Base interactions energy: -78.483 where: short stacking energy: -72.949 Base-Backbone interact. energy: 0.261 local terms energy: -69.069497 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -10.880 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -10.563 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: 361 Temperature: 1.250000 Total energy: -123.921299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.921299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.921299 (E_RNA) where: Base-Base interactions energy: -51.056 where: short stacking energy: -51.056 Base-Backbone interact. energy: -0.212 local terms energy: -72.653619 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -118.398358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.398358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.398358 (E_RNA) where: Base-Base interactions energy: -43.729 where: short stacking energy: -41.436 Base-Backbone interact. energy: 0.639 local terms energy: -75.308306 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -120.893255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.893255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.893255 (E_RNA) where: Base-Base interactions energy: -37.516 where: short stacking energy: -37.763 Base-Backbone interact. energy: -0.986 local terms energy: -82.390920 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -5.387 tors. eta vs tors. theta energy: -8.634 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: 362 Temperature: 0.900000 Total energy: -231.451980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.451980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.451980 (E_RNA) where: Base-Base interactions energy: -119.550 where: short stacking energy: -119.550 Base-Backbone interact. energy: -0.002 local terms energy: -111.900085 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -29.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -229.211780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.211780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.211780 (E_RNA) where: Base-Base interactions energy: -122.370 where: short stacking energy: -120.571 Base-Backbone interact. energy: -0.320 local terms energy: -106.521879 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -32.035 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: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -211.618946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.618946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.618946 (E_RNA) where: Base-Base interactions energy: -108.030 where: short stacking energy: -103.407 Base-Backbone interact. energy: -0.481 local terms energy: -103.107912 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -171.164138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.164138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.164138 (E_RNA) where: Base-Base interactions energy: -79.679 where: short stacking energy: -77.129 Base-Backbone interact. energy: -0.763 local terms energy: -90.721745 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -13.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -165.861630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.861630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.861630 (E_RNA) where: Base-Base interactions energy: -82.511 where: short stacking energy: -80.200 Base-Backbone interact. energy: 1.912 local terms energy: -85.263138 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -8.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -175.461245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.461245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.461245 (E_RNA) where: Base-Base interactions energy: -80.180 where: short stacking energy: -80.180 Base-Backbone interact. energy: -0.144 local terms energy: -95.136902 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -14.658 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: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -143.195027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.195027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.195027 (E_RNA) where: Base-Base interactions energy: -61.442 where: short stacking energy: -60.075 Base-Backbone interact. energy: -0.186 local terms energy: -81.567248 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -130.617975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.617975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.617975 (E_RNA) where: Base-Base interactions energy: -58.787 where: short stacking energy: -58.088 Base-Backbone interact. energy: 0.332 local terms energy: -72.162322 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -4.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -132.945972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.945972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.945972 (E_RNA) where: Base-Base interactions energy: -48.759 where: short stacking energy: -47.413 Base-Backbone interact. energy: 1.654 local terms energy: -85.840898 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -9.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -118.147014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.147014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.147014 (E_RNA) where: Base-Base interactions energy: -55.556 where: short stacking energy: -54.694 Base-Backbone interact. energy: -0.101 local terms energy: -62.490013 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -11.157 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -4.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -233.694220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.694220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.694220 (E_RNA) where: Base-Base interactions energy: -120.559 where: short stacking energy: -120.559 Base-Backbone interact. energy: -0.001 local terms energy: -113.134708 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -30.606 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: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -215.844606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.844606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.844606 (E_RNA) where: Base-Base interactions energy: -109.678 where: short stacking energy: -108.080 Base-Backbone interact. energy: -0.258 local terms energy: -105.908612 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -199.032408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.032408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.032408 (E_RNA) where: Base-Base interactions energy: -105.442 where: short stacking energy: -92.620 Base-Backbone interact. energy: 0.148 local terms energy: -93.738371 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -20.328 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: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -188.880705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.880705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.880705 (E_RNA) where: Base-Base interactions energy: -91.641 where: short stacking energy: -89.804 Base-Backbone interact. energy: -0.435 local terms energy: -96.804987 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -189.016984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.016984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.016984 (E_RNA) where: Base-Base interactions energy: -85.288 where: short stacking energy: -83.506 Base-Backbone interact. energy: -0.006 local terms energy: -103.723495 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -155.532206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.532206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.532206 (E_RNA) where: Base-Base interactions energy: -74.456 where: short stacking energy: -74.264 Base-Backbone interact. energy: -0.160 local terms energy: -80.915655 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -9.540 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: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -161.390300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.390300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.390300 (E_RNA) where: Base-Base interactions energy: -80.652 where: short stacking energy: -80.652 Base-Backbone interact. energy: -0.086 local terms energy: -80.652242 where: bonds (distance) C4'-P energy: -10.592 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -119.470425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.470425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.470425 (E_RNA) where: Base-Base interactions energy: -51.116 where: short stacking energy: -47.858 Base-Backbone interact. energy: 2.620 local terms energy: -70.974314 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -130.741844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.741844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.741844 (E_RNA) where: Base-Base interactions energy: -53.785 where: short stacking energy: -52.224 Base-Backbone interact. energy: -0.098 local terms energy: -76.858468 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -10.557 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: 363 Temperature: 1.350000 Total energy: -126.558604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.558604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.558604 (E_RNA) where: Base-Base interactions energy: -45.278 where: short stacking energy: -42.360 Base-Backbone interact. energy: 0.832 local terms energy: -82.112224 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -7.567 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: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -234.124215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.124215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.124215 (E_RNA) where: Base-Base interactions energy: -113.581 where: short stacking energy: -113.581 Base-Backbone interact. energy: -0.002 local terms energy: -120.541390 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -223.072574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.072574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.072574 (E_RNA) where: Base-Base interactions energy: -110.412 where: short stacking energy: -106.175 Base-Backbone interact. energy: -0.081 local terms energy: -112.579998 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -27.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -172.245559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.245559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.245559 (E_RNA) where: Base-Base interactions energy: -89.926 where: short stacking energy: -84.501 Base-Backbone interact. energy: -1.177 local terms energy: -81.142416 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -7.067 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: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -189.580804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.580804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.580804 (E_RNA) where: Base-Base interactions energy: -87.706 where: short stacking energy: -84.860 Base-Backbone interact. energy: -0.726 local terms energy: -101.149252 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -18.942 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: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -163.053165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.053165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.053165 (E_RNA) where: Base-Base interactions energy: -78.442 where: short stacking energy: -78.442 Base-Backbone interact. energy: -0.195 local terms energy: -84.416811 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -153.538010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.538010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.538010 (E_RNA) where: Base-Base interactions energy: -60.255 where: short stacking energy: -59.882 Base-Backbone interact. energy: -0.179 local terms energy: -93.103573 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -11.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -150.481434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.481434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.481434 (E_RNA) where: Base-Base interactions energy: -70.208 where: short stacking energy: -68.379 Base-Backbone interact. energy: -1.020 local terms energy: -79.253608 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -10.135 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: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -125.183600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.183600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.183600 (E_RNA) where: Base-Base interactions energy: -49.100 where: short stacking energy: -43.082 Base-Backbone interact. energy: -0.822 local terms energy: -75.261453 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -9.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -131.379986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.379986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.379986 (E_RNA) where: Base-Base interactions energy: -47.459 where: short stacking energy: -44.968 Base-Backbone interact. energy: -1.226 local terms energy: -82.695217 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -3.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -109.176372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.176372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.176372 (E_RNA) where: Base-Base interactions energy: -48.288 where: short stacking energy: -43.820 Base-Backbone interact. energy: -0.787 local terms energy: -60.100844 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -8.894 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: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -234.569792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.569792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.569792 (E_RNA) where: Base-Base interactions energy: -122.698 where: short stacking energy: -117.979 Base-Backbone interact. energy: 0.663 local terms energy: -112.535436 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -199.007774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.007774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.007774 (E_RNA) where: Base-Base interactions energy: -98.991 where: short stacking energy: -97.591 Base-Backbone interact. energy: -1.011 local terms energy: -99.005699 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -219.976535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.976535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.976535 (E_RNA) where: Base-Base interactions energy: -109.521 where: short stacking energy: -109.521 Base-Backbone interact. energy: -0.022 local terms energy: -110.433911 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -17.530 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: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -194.344774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.344774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.344774 (E_RNA) where: Base-Base interactions energy: -103.501 where: short stacking energy: -99.168 Base-Backbone interact. energy: -0.172 local terms energy: -90.672229 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -173.555020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.555020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.555020 (E_RNA) where: Base-Base interactions energy: -86.772 where: short stacking energy: -84.575 Base-Backbone interact. energy: -0.419 local terms energy: -86.363705 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -15.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -175.578169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.578169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.578169 (E_RNA) where: Base-Base interactions energy: -85.694 where: short stacking energy: -82.468 Base-Backbone interact. energy: -0.072 local terms energy: -89.812003 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -148.797450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.797450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.797450 (E_RNA) where: Base-Base interactions energy: -70.503 where: short stacking energy: -64.088 Base-Backbone interact. energy: -0.096 local terms energy: -78.198379 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -7.777 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: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -143.313645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.313645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.313645 (E_RNA) where: Base-Base interactions energy: -70.709 where: short stacking energy: -70.709 Base-Backbone interact. energy: -0.112 local terms energy: -72.492901 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -12.975 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: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -128.601304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.601304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.601304 (E_RNA) where: Base-Base interactions energy: -47.753 where: short stacking energy: -47.677 Base-Backbone interact. energy: -0.724 local terms energy: -80.124027 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -6.870 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: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -124.321830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.321830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.321830 (E_RNA) where: Base-Base interactions energy: -49.519 where: short stacking energy: -49.519 Base-Backbone interact. energy: -0.694 local terms energy: -74.108806 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -3.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -225.178845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.178845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.178845 (E_RNA) where: Base-Base interactions energy: -111.450 where: short stacking energy: -111.450 Base-Backbone interact. energy: -0.056 local terms energy: -113.672731 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -27.831 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: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -205.075307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.075307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.075307 (E_RNA) where: Base-Base interactions energy: -98.811 where: short stacking energy: -98.178 Base-Backbone interact. energy: -0.150 local terms energy: -106.114776 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -209.318995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.318995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.318995 (E_RNA) where: Base-Base interactions energy: -102.789 where: short stacking energy: -100.449 Base-Backbone interact. energy: -0.209 local terms energy: -106.320621 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -182.093773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.093773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.093773 (E_RNA) where: Base-Base interactions energy: -90.109 where: short stacking energy: -88.034 Base-Backbone interact. energy: -0.178 local terms energy: -91.806338 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -13.702 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: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -186.862652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.862652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.862652 (E_RNA) where: Base-Base interactions energy: -87.410 where: short stacking energy: -86.160 Base-Backbone interact. energy: 1.980 local terms energy: -101.432775 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -18.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -163.720758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.720758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.720758 (E_RNA) where: Base-Base interactions energy: -77.190 where: short stacking energy: -77.221 Base-Backbone interact. energy: -0.588 local terms energy: -85.943164 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -10.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -143.792002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.792002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.792002 (E_RNA) where: Base-Base interactions energy: -65.093 where: short stacking energy: -60.591 Base-Backbone interact. energy: -0.209 local terms energy: -78.489447 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -7.793 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: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -132.271602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.271602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.271602 (E_RNA) where: Base-Base interactions energy: -52.299 where: short stacking energy: -52.840 Base-Backbone interact. energy: -0.223 local terms energy: -79.748885 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -124.591518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.591518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.591518 (E_RNA) where: Base-Base interactions energy: -42.883 where: short stacking energy: -38.053 Base-Backbone interact. energy: -1.038 local terms energy: -80.670441 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -20.095 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: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -131.902384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.902384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.902384 (E_RNA) where: Base-Base interactions energy: -53.389 where: short stacking energy: -49.919 Base-Backbone interact. energy: 0.245 local terms energy: -78.758178 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -3.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -236.738312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.738312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.738312 (E_RNA) where: Base-Base interactions energy: -125.751 where: short stacking energy: -125.751 Base-Backbone interact. energy: -0.037 local terms energy: -110.949743 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -30.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -212.232354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.232354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.232354 (E_RNA) where: Base-Base interactions energy: -109.386 where: short stacking energy: -109.386 Base-Backbone interact. energy: -0.199 local terms energy: -102.647497 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -27.460 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: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -197.095182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.095182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.095182 (E_RNA) where: Base-Base interactions energy: -94.342 where: short stacking energy: -94.342 Base-Backbone interact. energy: -0.096 local terms energy: -102.657618 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -14.785 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: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -198.520885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.520885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.520885 (E_RNA) where: Base-Base interactions energy: -100.742 where: short stacking energy: -100.719 Base-Backbone interact. energy: -0.029 local terms energy: -97.749234 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -181.038811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.038811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.038811 (E_RNA) where: Base-Base interactions energy: -89.338 where: short stacking energy: -89.338 Base-Backbone interact. energy: 1.451 local terms energy: -93.151652 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -170.172306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.172306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.172306 (E_RNA) where: Base-Base interactions energy: -82.536 where: short stacking energy: -79.052 Base-Backbone interact. energy: -0.092 local terms energy: -87.543719 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -13.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -143.286541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.286541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.286541 (E_RNA) where: Base-Base interactions energy: -65.547 where: short stacking energy: -63.837 Base-Backbone interact. energy: -0.466 local terms energy: -77.273977 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -7.910 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: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -142.691064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.691064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.691064 (E_RNA) where: Base-Base interactions energy: -67.913 where: short stacking energy: -67.023 Base-Backbone interact. energy: 3.965 local terms energy: -78.743273 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -9.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -129.740313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.740313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.740313 (E_RNA) where: Base-Base interactions energy: -46.756 where: short stacking energy: -46.756 Base-Backbone interact. energy: -0.192 local terms energy: -82.791895 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -8.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -115.315232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.315232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.315232 (E_RNA) where: Base-Base interactions energy: -44.246 where: short stacking energy: -42.163 Base-Backbone interact. energy: -0.666 local terms energy: -70.403151 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -11.412 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -4.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -244.143984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.143984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.143984 (E_RNA) where: Base-Base interactions energy: -126.967 where: short stacking energy: -123.774 Base-Backbone interact. energy: -0.001 local terms energy: -117.175745 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -203.627332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.627332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.627332 (E_RNA) where: Base-Base interactions energy: -102.531 where: short stacking energy: -94.916 Base-Backbone interact. energy: 0.010 local terms energy: -101.105826 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -18.293 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: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -184.027955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.027955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.027955 (E_RNA) where: Base-Base interactions energy: -88.739 where: short stacking energy: -88.739 Base-Backbone interact. energy: -0.015 local terms energy: -95.274375 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -15.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -166.338667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.338667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.338667 (E_RNA) where: Base-Base interactions energy: -78.940 where: short stacking energy: -78.134 Base-Backbone interact. energy: -1.105 local terms energy: -86.293672 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -15.490 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: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -163.563559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.563559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.563559 (E_RNA) where: Base-Base interactions energy: -79.107 where: short stacking energy: -78.562 Base-Backbone interact. energy: -0.820 local terms energy: -83.636474 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -17.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -173.849678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.849678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.849678 (E_RNA) where: Base-Base interactions energy: -78.929 where: short stacking energy: -79.429 Base-Backbone interact. energy: -0.049 local terms energy: -94.871911 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -144.872157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.872157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.872157 (E_RNA) where: Base-Base interactions energy: -62.499 where: short stacking energy: -61.892 Base-Backbone interact. energy: -0.193 local terms energy: -82.180598 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -142.873700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.873700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.873700 (E_RNA) where: Base-Base interactions energy: -66.935 where: short stacking energy: -63.158 Base-Backbone interact. energy: 1.215 local terms energy: -77.153253 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -10.731 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: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -133.278769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.278769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.278769 (E_RNA) where: Base-Base interactions energy: -62.717 where: short stacking energy: -51.672 Base-Backbone interact. energy: -0.399 local terms energy: -70.163021 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -103.569584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.569584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.569584 (E_RNA) where: Base-Base interactions energy: -29.622 where: short stacking energy: -28.328 Base-Backbone interact. energy: -0.643 local terms energy: -73.305094 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -1.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -240.532681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.532681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.532681 (E_RNA) where: Base-Base interactions energy: -125.923 where: short stacking energy: -125.923 Base-Backbone interact. energy: -0.284 local terms energy: -114.325149 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -213.521587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.521587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.521587 (E_RNA) where: Base-Base interactions energy: -114.394 where: short stacking energy: -114.394 Base-Backbone interact. energy: -0.624 local terms energy: -98.502782 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -201.315877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.315877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.315877 (E_RNA) where: Base-Base interactions energy: -99.597 where: short stacking energy: -94.929 Base-Backbone interact. energy: -0.150 local terms energy: -101.569125 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -191.712416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.712416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.712416 (E_RNA) where: Base-Base interactions energy: -103.088 where: short stacking energy: -100.792 Base-Backbone interact. energy: 2.759 local terms energy: -91.382636 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -18.330 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: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -176.099737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.099737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.099737 (E_RNA) where: Base-Base interactions energy: -88.135 where: short stacking energy: -83.837 Base-Backbone interact. energy: -0.012 local terms energy: -87.951755 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -16.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -162.261350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.261350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.261350 (E_RNA) where: Base-Base interactions energy: -73.210 where: short stacking energy: -73.210 Base-Backbone interact. energy: -0.029 local terms energy: -89.022338 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -15.421 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: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -162.670162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.670162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.670162 (E_RNA) where: Base-Base interactions energy: -79.698 where: short stacking energy: -79.698 Base-Backbone interact. energy: -0.052 local terms energy: -82.919892 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -12.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -147.760095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.760095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.760095 (E_RNA) where: Base-Base interactions energy: -68.166 where: short stacking energy: -68.366 Base-Backbone interact. energy: 0.186 local terms energy: -79.780290 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -11.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -142.463465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.463465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.463465 (E_RNA) where: Base-Base interactions energy: -61.741 where: short stacking energy: -60.573 Base-Backbone interact. energy: -0.016 local terms energy: -80.705752 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -125.159822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.159822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.159822 (E_RNA) where: Base-Base interactions energy: -51.827 where: short stacking energy: -51.827 Base-Backbone interact. energy: 0.282 local terms energy: -73.615192 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -3.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -229.950279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.950279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.950279 (E_RNA) where: Base-Base interactions energy: -112.027 where: short stacking energy: -110.824 Base-Backbone interact. energy: -0.140 local terms energy: -117.782351 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -213.062505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.062505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.062505 (E_RNA) where: Base-Base interactions energy: -102.384 where: short stacking energy: -102.384 Base-Backbone interact. energy: -0.344 local terms energy: -110.334404 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -218.170885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.170885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.170885 (E_RNA) where: Base-Base interactions energy: -110.413 where: short stacking energy: -103.372 Base-Backbone interact. energy: -0.091 local terms energy: -107.666968 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -23.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -183.311746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.311746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.311746 (E_RNA) where: Base-Base interactions energy: -87.906 where: short stacking energy: -81.812 Base-Backbone interact. energy: -0.044 local terms energy: -95.361151 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -13.733 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: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -188.485700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.485700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.485700 (E_RNA) where: Base-Base interactions energy: -92.287 where: short stacking energy: -85.345 Base-Backbone interact. energy: -0.161 local terms energy: -96.038185 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -15.654 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: 370 Temperature: 1.150000 Total energy: -161.409601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.409601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.409601 (E_RNA) where: Base-Base interactions energy: -70.148 where: short stacking energy: -70.148 Base-Backbone interact. energy: -0.406 local terms energy: -90.855921 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -13.539 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: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -149.074358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.074358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.074358 (E_RNA) where: Base-Base interactions energy: -64.289 where: short stacking energy: -63.806 Base-Backbone interact. energy: -0.833 local terms energy: -83.952508 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -13.317 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: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -135.501548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.501548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.501548 (E_RNA) where: Base-Base interactions energy: -63.344 where: short stacking energy: -63.344 Base-Backbone interact. energy: -0.069 local terms energy: -72.088705 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -11.549 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: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -113.216051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.216051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.216051 (E_RNA) where: Base-Base interactions energy: -50.889 where: short stacking energy: -45.401 Base-Backbone interact. energy: -0.848 local terms energy: -61.478880 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: 3.377 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: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -121.835547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.835547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.835547 (E_RNA) where: Base-Base interactions energy: -57.112 where: short stacking energy: -50.380 Base-Backbone interact. energy: -0.299 local terms energy: -64.425447 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -2.397 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: 371 Temperature: 0.900000 Total energy: -217.306844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.306844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.306844 (E_RNA) where: Base-Base interactions energy: -105.817 where: short stacking energy: -105.817 Base-Backbone interact. energy: -0.011 local terms energy: -111.478577 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -189.433895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.433895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.433895 (E_RNA) where: Base-Base interactions energy: -95.365 where: short stacking energy: -93.004 Base-Backbone interact. energy: -0.112 local terms energy: -93.957090 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -13.311 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: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -210.753761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.753761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.753761 (E_RNA) where: Base-Base interactions energy: -106.436 where: short stacking energy: -106.436 Base-Backbone interact. energy: -0.066 local terms energy: -104.252242 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -197.944032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.944032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.944032 (E_RNA) where: Base-Base interactions energy: -93.364 where: short stacking energy: -92.289 Base-Backbone interact. energy: -0.085 local terms energy: -104.495093 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -21.385 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: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -175.717046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.717046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.717046 (E_RNA) where: Base-Base interactions energy: -88.372 where: short stacking energy: -81.171 Base-Backbone interact. energy: -0.050 local terms energy: -87.295263 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -17.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -147.788201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.788201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.788201 (E_RNA) where: Base-Base interactions energy: -66.080 where: short stacking energy: -64.059 Base-Backbone interact. energy: -0.791 local terms energy: -80.917006 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -6.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -151.737104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.737104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.737104 (E_RNA) where: Base-Base interactions energy: -69.775 where: short stacking energy: -64.280 Base-Backbone interact. energy: -0.826 local terms energy: -81.135830 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -9.867 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: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -163.628738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.628738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.628738 (E_RNA) where: Base-Base interactions energy: -72.619 where: short stacking energy: -71.718 Base-Backbone interact. energy: -0.097 local terms energy: -90.912584 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -9.669 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: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -130.325933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.325933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.325933 (E_RNA) where: Base-Base interactions energy: -55.534 where: short stacking energy: -55.534 Base-Backbone interact. energy: -0.303 local terms energy: -74.488779 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -8.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -127.038441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.038441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.038441 (E_RNA) where: Base-Base interactions energy: -58.786 where: short stacking energy: -56.618 Base-Backbone interact. energy: -0.360 local terms energy: -67.892662 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -10.633 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: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -227.026891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.026891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.026891 (E_RNA) where: Base-Base interactions energy: -110.196 where: short stacking energy: -110.196 Base-Backbone interact. energy: -0.005 local terms energy: -116.826374 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -213.771882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.771882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.771882 (E_RNA) where: Base-Base interactions energy: -104.689 where: short stacking energy: -103.934 Base-Backbone interact. energy: -0.106 local terms energy: -108.976754 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -26.816 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: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -185.503268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.503268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.503268 (E_RNA) where: Base-Base interactions energy: -86.782 where: short stacking energy: -86.581 Base-Backbone interact. energy: -0.026 local terms energy: -98.694678 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -21.621 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: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -175.251149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.251149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.251149 (E_RNA) where: Base-Base interactions energy: -95.381 where: short stacking energy: -89.978 Base-Backbone interact. energy: -0.948 local terms energy: -78.922034 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -6.471 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: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -188.452444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.452444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.452444 (E_RNA) where: Base-Base interactions energy: -94.375 where: short stacking energy: -94.375 Base-Backbone interact. energy: -0.046 local terms energy: -94.031350 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -16.433 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: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -158.641912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.641912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.641912 (E_RNA) where: Base-Base interactions energy: -74.327 where: short stacking energy: -70.808 Base-Backbone interact. energy: -0.676 local terms energy: -83.639061 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -13.497 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: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -144.535588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.535588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.535588 (E_RNA) where: Base-Base interactions energy: -63.030 where: short stacking energy: -54.004 Base-Backbone interact. energy: -1.442 local terms energy: -80.064284 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -130.788765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.788765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.788765 (E_RNA) where: Base-Base interactions energy: -53.026 where: short stacking energy: -53.026 Base-Backbone interact. energy: -0.212 local terms energy: -77.550843 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -128.277368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.277368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.277368 (E_RNA) where: Base-Base interactions energy: -53.585 where: short stacking energy: -50.013 Base-Backbone interact. energy: -0.817 local terms energy: -73.875072 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -5.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -114.426112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.426112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.426112 (E_RNA) where: Base-Base interactions energy: -39.873 where: short stacking energy: -38.487 Base-Backbone interact. energy: -0.348 local terms energy: -74.204400 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -5.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -233.382903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.382903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.382903 (E_RNA) where: Base-Base interactions energy: -116.911 where: short stacking energy: -116.911 Base-Backbone interact. energy: -0.018 local terms energy: -116.454538 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -212.364981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.364981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.364981 (E_RNA) where: Base-Base interactions energy: -103.252 where: short stacking energy: -101.359 Base-Backbone interact. energy: -0.055 local terms energy: -109.058139 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -196.850323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.850323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.850323 (E_RNA) where: Base-Base interactions energy: -94.744 where: short stacking energy: -94.744 Base-Backbone interact. energy: -0.326 local terms energy: -101.779896 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -18.071 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: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -176.714052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.714052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.714052 (E_RNA) where: Base-Base interactions energy: -79.109 where: short stacking energy: -75.762 Base-Backbone interact. energy: -0.326 local terms energy: -97.278901 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -14.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -169.589971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.589971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.589971 (E_RNA) where: Base-Base interactions energy: -80.831 where: short stacking energy: -80.831 Base-Backbone interact. energy: -0.267 local terms energy: -88.492228 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -11.849 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: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -165.077625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.077625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.077625 (E_RNA) where: Base-Base interactions energy: -75.201 where: short stacking energy: -73.078 Base-Backbone interact. energy: -0.582 local terms energy: -89.294845 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -15.904 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: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -167.169935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.169935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.169935 (E_RNA) where: Base-Base interactions energy: -81.207 where: short stacking energy: -80.649 Base-Backbone interact. energy: 0.241 local terms energy: -86.204109 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -12.069 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: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -135.055061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.055061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.055061 (E_RNA) where: Base-Base interactions energy: -64.037 where: short stacking energy: -61.465 Base-Backbone interact. energy: -0.225 local terms energy: -70.792343 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -9.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -119.344226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.344226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.344226 (E_RNA) where: Base-Base interactions energy: -58.448 where: short stacking energy: -54.387 Base-Backbone interact. energy: 3.672 local terms energy: -64.568811 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -3.252 tors. eta vs tors. theta energy: -8.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -110.139114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.139114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.139114 (E_RNA) where: Base-Base interactions energy: -35.268 where: short stacking energy: -34.162 Base-Backbone interact. energy: -0.398 local terms energy: -74.472768 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -4.707 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: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -232.011544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.011544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.011544 (E_RNA) where: Base-Base interactions energy: -132.728 where: short stacking energy: -112.665 Base-Backbone interact. energy: -0.092 local terms energy: -99.191542 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -27.552 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -204.252451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.252451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.252451 (E_RNA) where: Base-Base interactions energy: -102.608 where: short stacking energy: -102.608 Base-Backbone interact. energy: -0.009 local terms energy: -101.635475 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -198.131199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.131199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.131199 (E_RNA) where: Base-Base interactions energy: -94.614 where: short stacking energy: -90.756 Base-Backbone interact. energy: -0.929 local terms energy: -102.588192 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -182.077927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.077927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.077927 (E_RNA) where: Base-Base interactions energy: -86.779 where: short stacking energy: -85.422 Base-Backbone interact. energy: -0.541 local terms energy: -94.758013 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -13.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -188.966451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.966451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.966451 (E_RNA) where: Base-Base interactions energy: -89.387 where: short stacking energy: -89.387 Base-Backbone interact. energy: -1.144 local terms energy: -98.434990 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -18.308 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: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -181.558614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.558614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.558614 (E_RNA) where: Base-Base interactions energy: -86.474 where: short stacking energy: -86.474 Base-Backbone interact. energy: -0.126 local terms energy: -94.958734 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -19.890 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: 374 Temperature: 1.200000 Total energy: -135.248348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.248348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.248348 (E_RNA) where: Base-Base interactions energy: -62.918 where: short stacking energy: -62.424 Base-Backbone interact. energy: -0.201 local terms energy: -72.129933 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -139.833582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.833582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.833582 (E_RNA) where: Base-Base interactions energy: -59.482 where: short stacking energy: -59.482 Base-Backbone interact. energy: 1.105 local terms energy: -81.456405 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -12.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -135.457558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.457558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.457558 (E_RNA) where: Base-Base interactions energy: -56.638 where: short stacking energy: -55.917 Base-Backbone interact. energy: 1.479 local terms energy: -80.298769 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -6.397 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: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -127.065700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.065700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.065700 (E_RNA) where: Base-Base interactions energy: -52.598 where: short stacking energy: -50.505 Base-Backbone interact. energy: -0.373 local terms energy: -74.094959 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -7.050 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: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -254.638917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.638917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.638917 (E_RNA) where: Base-Base interactions energy: -146.693 where: short stacking energy: -111.227 Base-Backbone interact. energy: -0.225 local terms energy: -107.720735 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -223.161561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.161561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.161561 (E_RNA) where: Base-Base interactions energy: -119.078 where: short stacking energy: -112.583 Base-Backbone interact. energy: 0.238 local terms energy: -104.321797 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -193.462948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.462948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.462948 (E_RNA) where: Base-Base interactions energy: -94.868 where: short stacking energy: -94.006 Base-Backbone interact. energy: -0.117 local terms energy: -98.478463 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -170.094847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.094847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.094847 (E_RNA) where: Base-Base interactions energy: -87.778 where: short stacking energy: -80.735 Base-Backbone interact. energy: -0.295 local terms energy: -82.022100 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -14.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -168.930421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.930421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.930421 (E_RNA) where: Base-Base interactions energy: -93.663 where: short stacking energy: -93.663 Base-Backbone interact. energy: 1.305 local terms energy: -76.571747 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -16.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -163.368391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.368391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.368391 (E_RNA) where: Base-Base interactions energy: -81.695 where: short stacking energy: -74.315 Base-Backbone interact. energy: -0.525 local terms energy: -81.148383 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -11.005 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: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -140.292210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.292210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.292210 (E_RNA) where: Base-Base interactions energy: -65.997 where: short stacking energy: -65.841 Base-Backbone interact. energy: -0.248 local terms energy: -74.046554 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -136.967053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.967053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.967053 (E_RNA) where: Base-Base interactions energy: -52.950 where: short stacking energy: -51.071 Base-Backbone interact. energy: -0.240 local terms energy: -83.777260 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -11.423 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: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -130.178374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.178374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.178374 (E_RNA) where: Base-Base interactions energy: -57.408 where: short stacking energy: -57.408 Base-Backbone interact. energy: -0.110 local terms energy: -72.660323 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -8.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -130.864477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.864477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.864477 (E_RNA) where: Base-Base interactions energy: -52.704 where: short stacking energy: -49.434 Base-Backbone interact. energy: -0.132 local terms energy: -78.028802 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -9.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -227.981874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.981874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.981874 (E_RNA) where: Base-Base interactions energy: -121.515 where: short stacking energy: -120.817 Base-Backbone interact. energy: -0.004 local terms energy: -106.462508 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -237.122471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.122471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.122471 (E_RNA) where: Base-Base interactions energy: -128.217 where: short stacking energy: -109.716 Base-Backbone interact. energy: -1.077 local terms energy: -107.828044 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -28.814 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: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -209.291621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.291621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.291621 (E_RNA) where: Base-Base interactions energy: -95.459 where: short stacking energy: -94.048 Base-Backbone interact. energy: -1.704 local terms energy: -112.127987 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -180.957772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.957772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.957772 (E_RNA) where: Base-Base interactions energy: -89.689 where: short stacking energy: -82.515 Base-Backbone interact. energy: -0.430 local terms energy: -90.838501 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -11.121 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: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -178.897449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.897449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.897449 (E_RNA) where: Base-Base interactions energy: -84.114 where: short stacking energy: -84.114 Base-Backbone interact. energy: -0.545 local terms energy: -94.237744 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -21.233 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: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -151.709074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.709074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.709074 (E_RNA) where: Base-Base interactions energy: -64.861 where: short stacking energy: -61.397 Base-Backbone interact. energy: -0.176 local terms energy: -86.671454 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -9.939 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: 376 Temperature: 1.200000 Total energy: -161.279514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.279514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.279514 (E_RNA) where: Base-Base interactions energy: -80.343 where: short stacking energy: -79.571 Base-Backbone interact. energy: -0.939 local terms energy: -79.997616 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -11.221 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: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -135.884795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.884795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.884795 (E_RNA) where: Base-Base interactions energy: -71.745 where: short stacking energy: -68.922 Base-Backbone interact. energy: -0.447 local terms energy: -63.693151 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -8.872 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -14.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -127.107245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.107245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.107245 (E_RNA) where: Base-Base interactions energy: -57.681 where: short stacking energy: -57.681 Base-Backbone interact. energy: -0.240 local terms energy: -69.186390 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -6.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -115.759655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.759655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.759655 (E_RNA) where: Base-Base interactions energy: -43.695 where: short stacking energy: -43.550 Base-Backbone interact. energy: 0.689 local terms energy: -72.753354 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -11.152 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -4.698 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: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -241.478916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.478916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.478916 (E_RNA) where: Base-Base interactions energy: -123.560 where: short stacking energy: -123.560 Base-Backbone interact. energy: -0.001 local terms energy: -117.917949 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -197.864025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.864025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.864025 (E_RNA) where: Base-Base interactions energy: -97.063 where: short stacking energy: -96.959 Base-Backbone interact. energy: -0.027 local terms energy: -100.773470 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -231.538812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.538812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.538812 (E_RNA) where: Base-Base interactions energy: -124.233 where: short stacking energy: -117.429 Base-Backbone interact. energy: 0.184 local terms energy: -107.489008 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -31.316 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: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -174.787727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.787727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.787727 (E_RNA) where: Base-Base interactions energy: -85.735 where: short stacking energy: -81.200 Base-Backbone interact. energy: -0.168 local terms energy: -88.884466 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -11.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -156.712459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.712459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.712459 (E_RNA) where: Base-Base interactions energy: -73.835 where: short stacking energy: -70.374 Base-Backbone interact. energy: -0.170 local terms energy: -82.707762 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -13.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -142.308221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.308221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.308221 (E_RNA) where: Base-Base interactions energy: -67.538 where: short stacking energy: -67.253 Base-Backbone interact. energy: 0.412 local terms energy: -75.181602 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -8.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -148.226611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.226611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.226611 (E_RNA) where: Base-Base interactions energy: -69.693 where: short stacking energy: -68.063 Base-Backbone interact. energy: 0.397 local terms energy: -78.930257 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -12.331 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: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -141.966182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.966182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.966182 (E_RNA) where: Base-Base interactions energy: -68.888 where: short stacking energy: -67.775 Base-Backbone interact. energy: -0.080 local terms energy: -72.999053 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -12.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -136.556345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.556345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.556345 (E_RNA) where: Base-Base interactions energy: -50.456 where: short stacking energy: -48.265 Base-Backbone interact. energy: -0.026 local terms energy: -86.074646 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -15.364 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: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -108.448653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.448653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.448653 (E_RNA) where: Base-Base interactions energy: -40.690 where: short stacking energy: -36.475 Base-Backbone interact. energy: -1.016 local terms energy: -66.742509 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: 6.584 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: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -240.990828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.990828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.990828 (E_RNA) where: Base-Base interactions energy: -126.651 where: short stacking energy: -123.585 Base-Backbone interact. energy: -0.051 local terms energy: -114.288441 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -198.036789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.036789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.036789 (E_RNA) where: Base-Base interactions energy: -101.162 where: short stacking energy: -83.451 Base-Backbone interact. energy: -0.352 local terms energy: -96.523097 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -241.192119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.192119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.192119 (E_RNA) where: Base-Base interactions energy: -131.020 where: short stacking energy: -114.323 Base-Backbone interact. energy: -1.588 local terms energy: -108.584820 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -185.322783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.322783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.322783 (E_RNA) where: Base-Base interactions energy: -87.684 where: short stacking energy: -87.684 Base-Backbone interact. energy: 0.466 local terms energy: -98.104256 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -16.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -168.381768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.381768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.381768 (E_RNA) where: Base-Base interactions energy: -75.557 where: short stacking energy: -71.427 Base-Backbone interact. energy: -0.160 local terms energy: -92.664296 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -13.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -150.423998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.423998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.423998 (E_RNA) where: Base-Base interactions energy: -65.206 where: short stacking energy: -61.524 Base-Backbone interact. energy: 0.241 local terms energy: -85.458717 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -10.110 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: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -143.406670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.406670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.406670 (E_RNA) where: Base-Base interactions energy: -67.211 where: short stacking energy: -65.627 Base-Backbone interact. energy: -0.138 local terms energy: -76.057150 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -5.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -148.992913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.992913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.992913 (E_RNA) where: Base-Base interactions energy: -76.395 where: short stacking energy: -68.519 Base-Backbone interact. energy: 3.616 local terms energy: -76.213509 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -6.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -126.625731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.625731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.625731 (E_RNA) where: Base-Base interactions energy: -53.404 where: short stacking energy: -49.472 Base-Backbone interact. energy: -0.711 local terms energy: -72.510837 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -114.238464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.238464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.238464 (E_RNA) where: Base-Base interactions energy: -47.052 where: short stacking energy: -44.306 Base-Backbone interact. energy: -1.151 local terms energy: -66.035968 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -11.135 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: 379 Temperature: 0.900000 Total energy: -239.805991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.805991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.805991 (E_RNA) where: Base-Base interactions energy: -125.560 where: short stacking energy: -125.560 Base-Backbone interact. energy: -0.004 local terms energy: -114.242283 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -242.102338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.102338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.102338 (E_RNA) where: Base-Base interactions energy: -123.390 where: short stacking energy: -104.841 Base-Backbone interact. energy: -1.206 local terms energy: -117.506357 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -205.152311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.152311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.152311 (E_RNA) where: Base-Base interactions energy: -105.475 where: short stacking energy: -102.007 Base-Backbone interact. energy: 0.680 local terms energy: -100.357080 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -23.201 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: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -183.472864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.472864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.472864 (E_RNA) where: Base-Base interactions energy: -88.940 where: short stacking energy: -87.322 Base-Backbone interact. energy: -0.181 local terms energy: -94.352386 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -182.062289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.062289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.062289 (E_RNA) where: Base-Base interactions energy: -90.213 where: short stacking energy: -90.213 Base-Backbone interact. energy: -0.126 local terms energy: -91.723653 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -144.456151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.456151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.456151 (E_RNA) where: Base-Base interactions energy: -65.262 where: short stacking energy: -64.016 Base-Backbone interact. energy: -0.169 local terms energy: -79.024384 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -11.037 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: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -141.232650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.232650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.232650 (E_RNA) where: Base-Base interactions energy: -63.216 where: short stacking energy: -63.736 Base-Backbone interact. energy: 0.439 local terms energy: -78.455359 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -12.279 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: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -138.240204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.240204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.240204 (E_RNA) where: Base-Base interactions energy: -65.575 where: short stacking energy: -64.386 Base-Backbone interact. energy: -0.096 local terms energy: -72.569304 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -9.959 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -14.239 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: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -134.762607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.762607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.762607 (E_RNA) where: Base-Base interactions energy: -56.645 where: short stacking energy: -56.645 Base-Backbone interact. energy: 0.516 local terms energy: -78.633600 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -123.288974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.288974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.288974 (E_RNA) where: Base-Base interactions energy: -47.069 where: short stacking energy: -45.177 Base-Backbone interact. energy: -0.041 local terms energy: -76.178780 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -15.918 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: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -252.647123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.647123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.647123 (E_RNA) where: Base-Base interactions energy: -140.320 where: short stacking energy: -120.648 Base-Backbone interact. energy: -1.559 local terms energy: -110.767992 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -224.386610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.386610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.386610 (E_RNA) where: Base-Base interactions energy: -112.467 where: short stacking energy: -109.703 Base-Backbone interact. energy: -0.020 local terms energy: -111.899614 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -29.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -220.959095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.959095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.959095 (E_RNA) where: Base-Base interactions energy: -102.622 where: short stacking energy: -102.622 Base-Backbone interact. energy: -0.006 local terms energy: -118.331673 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -199.562158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.562158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.562158 (E_RNA) where: Base-Base interactions energy: -106.085 where: short stacking energy: -98.306 Base-Backbone interact. energy: -0.707 local terms energy: -92.769783 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -19.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -176.719902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.719902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.719902 (E_RNA) where: Base-Base interactions energy: -86.479 where: short stacking energy: -86.147 Base-Backbone interact. energy: -0.044 local terms energy: -90.196959 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -148.035834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.035834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.035834 (E_RNA) where: Base-Base interactions energy: -71.065 where: short stacking energy: -71.065 Base-Backbone interact. energy: -0.036 local terms energy: -76.935428 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -10.276 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: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -152.850133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.850133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.850133 (E_RNA) where: Base-Base interactions energy: -60.822 where: short stacking energy: -58.177 Base-Backbone interact. energy: -0.009 local terms energy: -92.018569 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -11.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -143.794311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.794311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.794311 (E_RNA) where: Base-Base interactions energy: -61.635 where: short stacking energy: -61.635 Base-Backbone interact. energy: -0.424 local terms energy: -81.734832 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -15.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -126.767067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.767067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.767067 (E_RNA) where: Base-Base interactions energy: -58.896 where: short stacking energy: -58.996 Base-Backbone interact. energy: 1.222 local terms energy: -69.093619 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -3.129 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: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -124.469322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.469322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.469322 (E_RNA) where: Base-Base interactions energy: -70.684 where: short stacking energy: -66.801 Base-Backbone interact. energy: 3.508 local terms energy: -57.293217 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -6.913 flat angles P-C4'-P energy: -4.682 tors. eta vs tors. theta energy: -11.029 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: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -248.422698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.422698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.422698 (E_RNA) where: Base-Base interactions energy: -143.687 where: short stacking energy: -121.351 Base-Backbone interact. energy: -0.298 local terms energy: -104.437628 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -221.878683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.878683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.878683 (E_RNA) where: Base-Base interactions energy: -114.591 where: short stacking energy: -114.591 Base-Backbone interact. energy: -0.001 local terms energy: -107.287458 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -226.128563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.128563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.128563 (E_RNA) where: Base-Base interactions energy: -115.339 where: short stacking energy: -113.351 Base-Backbone interact. energy: -0.422 local terms energy: -110.367392 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -29.851 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: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -173.738831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.738831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.738831 (E_RNA) where: Base-Base interactions energy: -85.231 where: short stacking energy: -80.420 Base-Backbone interact. energy: 1.043 local terms energy: -89.550302 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -177.989447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.989447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.989447 (E_RNA) where: Base-Base interactions energy: -87.312 where: short stacking energy: -71.094 Base-Backbone interact. energy: -0.158 local terms energy: -90.518892 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -15.734 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: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -145.799521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.799521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.799521 (E_RNA) where: Base-Base interactions energy: -82.492 where: short stacking energy: -79.735 Base-Backbone interact. energy: -0.095 local terms energy: -63.211893 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: 2.296 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: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -166.666433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.666433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.666433 (E_RNA) where: Base-Base interactions energy: -87.923 where: short stacking energy: -73.892 Base-Backbone interact. energy: -0.801 local terms energy: -77.942265 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -8.716 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -12.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -133.964817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.964817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.964817 (E_RNA) where: Base-Base interactions energy: -50.576 where: short stacking energy: -50.576 Base-Backbone interact. energy: 2.160 local terms energy: -85.549263 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -12.617 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: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -144.045438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.045438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.045438 (E_RNA) where: Base-Base interactions energy: -71.024 where: short stacking energy: -69.590 Base-Backbone interact. energy: -0.087 local terms energy: -72.934502 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -7.295 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: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -117.094871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.094871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.094871 (E_RNA) where: Base-Base interactions energy: -60.864 where: short stacking energy: -60.864 Base-Backbone interact. energy: 2.826 local terms energy: -59.056368 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -11.505 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -9.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -266.075035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.075035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.075035 (E_RNA) where: Base-Base interactions energy: -146.781 where: short stacking energy: -122.020 Base-Backbone interact. energy: -0.662 local terms energy: -118.632424 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -32.608 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: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -208.421492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.421492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.421492 (E_RNA) where: Base-Base interactions energy: -106.194 where: short stacking energy: -106.194 Base-Backbone interact. energy: 1.420 local terms energy: -103.647719 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -198.777438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.777438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.777438 (E_RNA) where: Base-Base interactions energy: -104.710 where: short stacking energy: -98.132 Base-Backbone interact. energy: -0.236 local terms energy: -93.830869 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -175.767535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.767535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.767535 (E_RNA) where: Base-Base interactions energy: -80.243 where: short stacking energy: -78.270 Base-Backbone interact. energy: -0.058 local terms energy: -95.466558 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -13.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -172.583780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.583780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.583780 (E_RNA) where: Base-Base interactions energy: -81.454 where: short stacking energy: -81.454 Base-Backbone interact. energy: -0.086 local terms energy: -91.043661 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -167.838177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.838177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.838177 (E_RNA) where: Base-Base interactions energy: -76.522 where: short stacking energy: -72.094 Base-Backbone interact. energy: -0.301 local terms energy: -91.015903 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -155.021743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.021743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.021743 (E_RNA) where: Base-Base interactions energy: -71.847 where: short stacking energy: -71.847 Base-Backbone interact. energy: -0.118 local terms energy: -83.057156 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -11.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -135.715123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.715123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.715123 (E_RNA) where: Base-Base interactions energy: -66.039 where: short stacking energy: -53.862 Base-Backbone interact. energy: -0.703 local terms energy: -68.972207 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -7.465 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: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -144.349316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.349316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.349316 (E_RNA) where: Base-Base interactions energy: -73.668 where: short stacking energy: -71.830 Base-Backbone interact. energy: 0.089 local terms energy: -70.769967 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -4.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -130.593084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.593084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.593084 (E_RNA) where: Base-Base interactions energy: -56.848 where: short stacking energy: -50.958 Base-Backbone interact. energy: -0.223 local terms energy: -73.522044 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -12.635 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: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -263.764682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.764682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.764682 (E_RNA) where: Base-Base interactions energy: -145.925 where: short stacking energy: -121.882 Base-Backbone interact. energy: -1.110 local terms energy: -116.729609 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -266.346098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.346098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.346098 (E_RNA) where: Base-Base interactions energy: -147.283 where: short stacking energy: -120.613 Base-Backbone interact. energy: -0.210 local terms energy: -118.853026 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -208.070561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.070561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.070561 (E_RNA) where: Base-Base interactions energy: -101.233 where: short stacking energy: -99.178 Base-Backbone interact. energy: 1.356 local terms energy: -108.193156 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -192.514803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.514803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.514803 (E_RNA) where: Base-Base interactions energy: -106.604 where: short stacking energy: -105.434 Base-Backbone interact. energy: -0.311 local terms energy: -85.600688 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -167.604449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.604449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.604449 (E_RNA) where: Base-Base interactions energy: -78.365 where: short stacking energy: -76.503 Base-Backbone interact. energy: 0.103 local terms energy: -89.342470 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -153.168115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.168115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.168115 (E_RNA) where: Base-Base interactions energy: -73.987 where: short stacking energy: -73.987 Base-Backbone interact. energy: 1.015 local terms energy: -80.195934 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -12.227 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: 383 Temperature: 1.200000 Total energy: -136.175608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.175608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.175608 (E_RNA) where: Base-Base interactions energy: -59.842 where: short stacking energy: -59.842 Base-Backbone interact. energy: -0.297 local terms energy: -76.036730 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -7.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -139.265602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.265602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.265602 (E_RNA) where: Base-Base interactions energy: -62.428 where: short stacking energy: -62.428 Base-Backbone interact. energy: -0.158 local terms energy: -76.679290 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -9.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -123.534176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.534176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.534176 (E_RNA) where: Base-Base interactions energy: -66.547 where: short stacking energy: -63.721 Base-Backbone interact. energy: -0.094 local terms energy: -56.893766 where: bonds (distance) C4'-P energy: -10.674 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -10.225 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -8.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -130.108671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.108671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.108671 (E_RNA) where: Base-Base interactions energy: -49.774 where: short stacking energy: -49.774 Base-Backbone interact. energy: -0.112 local terms energy: -80.222653 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -7.342 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: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -266.713919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.713919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.713919 (E_RNA) where: Base-Base interactions energy: -150.317 where: short stacking energy: -129.915 Base-Backbone interact. energy: -1.733 local terms energy: -114.663626 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -252.974821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.974821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.974821 (E_RNA) where: Base-Base interactions energy: -137.051 where: short stacking energy: -110.781 Base-Backbone interact. energy: -0.269 local terms energy: -115.655313 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -199.358639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.358639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.358639 (E_RNA) where: Base-Base interactions energy: -97.537 where: short stacking energy: -95.814 Base-Backbone interact. energy: -0.307 local terms energy: -101.514627 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -182.399530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.399530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.399530 (E_RNA) where: Base-Base interactions energy: -88.766 where: short stacking energy: -88.090 Base-Backbone interact. energy: -0.850 local terms energy: -92.782906 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -188.663055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.663055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.663055 (E_RNA) where: Base-Base interactions energy: -97.742 where: short stacking energy: -96.718 Base-Backbone interact. energy: -0.106 local terms energy: -90.814429 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -10.226 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: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -166.621655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.621655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.621655 (E_RNA) where: Base-Base interactions energy: -72.896 where: short stacking energy: -71.207 Base-Backbone interact. energy: -0.394 local terms energy: -93.331624 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -139.473893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.473893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.473893 (E_RNA) where: Base-Base interactions energy: -54.044 where: short stacking energy: -52.492 Base-Backbone interact. energy: -0.112 local terms energy: -85.317422 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -10.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -132.917235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.917235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.917235 (E_RNA) where: Base-Base interactions energy: -60.575 where: short stacking energy: -59.469 Base-Backbone interact. energy: -0.338 local terms energy: -72.004124 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -11.165 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -12.502 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: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -117.902081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.902081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.902081 (E_RNA) where: Base-Base interactions energy: -40.855 where: short stacking energy: -40.855 Base-Backbone interact. energy: -1.036 local terms energy: -76.011225 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -5.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -111.374058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.374058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.374058 (E_RNA) where: Base-Base interactions energy: -46.515 where: short stacking energy: -44.393 Base-Backbone interact. energy: 0.443 local terms energy: -65.302064 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -276.188217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.188217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.188217 (E_RNA) where: Base-Base interactions energy: -158.496 where: short stacking energy: -134.443 Base-Backbone interact. energy: -1.267 local terms energy: -116.425366 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -225.222312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.222312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.222312 (E_RNA) where: Base-Base interactions energy: -121.039 where: short stacking energy: -121.039 Base-Backbone interact. energy: -0.075 local terms energy: -104.108390 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -26.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -252.955993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.955993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.955993 (E_RNA) where: Base-Base interactions energy: -136.927 where: short stacking energy: -114.460 Base-Backbone interact. energy: -0.652 local terms energy: -115.376794 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -169.030216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.030216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.030216 (E_RNA) where: Base-Base interactions energy: -76.573 where: short stacking energy: -73.138 Base-Backbone interact. energy: -0.580 local terms energy: -91.877192 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -17.747 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: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -191.370300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.370300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.370300 (E_RNA) where: Base-Base interactions energy: -97.664 where: short stacking energy: -93.390 Base-Backbone interact. energy: -0.310 local terms energy: -93.397075 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -21.266 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: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -163.367721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.367721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.367721 (E_RNA) where: Base-Base interactions energy: -75.650 where: short stacking energy: -75.650 Base-Backbone interact. energy: -0.319 local terms energy: -87.398705 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -16.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -132.254989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.254989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.254989 (E_RNA) where: Base-Base interactions energy: -51.126 where: short stacking energy: -48.599 Base-Backbone interact. energy: 0.125 local terms energy: -81.254531 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: 2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -135.003587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.003587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.003587 (E_RNA) where: Base-Base interactions energy: -53.669 where: short stacking energy: -53.657 Base-Backbone interact. energy: -0.295 local terms energy: -81.039741 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -125.554401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.554401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.554401 (E_RNA) where: Base-Base interactions energy: -56.209 where: short stacking energy: -54.999 Base-Backbone interact. energy: -0.547 local terms energy: -68.799215 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -6.802 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: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -115.232696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.232696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.232696 (E_RNA) where: Base-Base interactions energy: -45.417 where: short stacking energy: -43.926 Base-Backbone interact. energy: 0.751 local terms energy: -70.567164 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -0.694 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: 386 Temperature: 0.900000 Total energy: -277.927904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.927904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.927904 (E_RNA) where: Base-Base interactions energy: -159.091 where: short stacking energy: -129.739 Base-Backbone interact. energy: -1.485 local terms energy: -117.351876 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -35.909 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: 386 Temperature: 0.950000 Total energy: -232.917069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.917069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.917069 (E_RNA) where: Base-Base interactions energy: -122.875 where: short stacking energy: -116.863 Base-Backbone interact. energy: -0.004 local terms energy: -110.037536 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -180.324078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.324078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.324078 (E_RNA) where: Base-Base interactions energy: -83.078 where: short stacking energy: -81.608 Base-Backbone interact. energy: -0.321 local terms energy: -96.925067 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -12.460 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: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -222.194331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.194331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.194331 (E_RNA) where: Base-Base interactions energy: -111.402 where: short stacking energy: -97.477 Base-Backbone interact. energy: -0.961 local terms energy: -109.831238 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -185.107681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.107681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.107681 (E_RNA) where: Base-Base interactions energy: -93.972 where: short stacking energy: -93.972 Base-Backbone interact. energy: 0.304 local terms energy: -91.440502 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -15.879 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: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -153.945522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.945522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.945522 (E_RNA) where: Base-Base interactions energy: -68.022 where: short stacking energy: -67.502 Base-Backbone interact. energy: -0.085 local terms energy: -85.838630 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -9.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -152.701351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.701351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.701351 (E_RNA) where: Base-Base interactions energy: -77.266 where: short stacking energy: -69.794 Base-Backbone interact. energy: 0.541 local terms energy: -75.976290 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -129.345795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.345795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.345795 (E_RNA) where: Base-Base interactions energy: -51.236 where: short stacking energy: -48.205 Base-Backbone interact. energy: -1.269 local terms energy: -76.840906 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -8.935 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: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -141.222565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.222565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.222565 (E_RNA) where: Base-Base interactions energy: -64.118 where: short stacking energy: -64.118 Base-Backbone interact. energy: -0.194 local terms energy: -76.910690 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -11.873 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -12.580 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: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -111.884425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.884425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.884425 (E_RNA) where: Base-Base interactions energy: -54.663 where: short stacking energy: -54.663 Base-Backbone interact. energy: 2.021 local terms energy: -59.242054 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -2.125 tors. eta vs tors. theta energy: -7.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -272.956113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.956113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.956113 (E_RNA) where: Base-Base interactions energy: -155.267 where: short stacking energy: -132.041 Base-Backbone interact. energy: -0.795 local terms energy: -116.894332 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -236.967745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.967745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.967745 (E_RNA) where: Base-Base interactions energy: -128.659 where: short stacking energy: -124.576 Base-Backbone interact. energy: -0.220 local terms energy: -108.088384 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -30.472 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: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -195.931930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.931930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.931930 (E_RNA) where: Base-Base interactions energy: -97.612 where: short stacking energy: -93.985 Base-Backbone interact. energy: -0.086 local terms energy: -98.233283 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -17.160 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: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -192.827638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.827638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.827638 (E_RNA) where: Base-Base interactions energy: -97.987 where: short stacking energy: -94.144 Base-Backbone interact. energy: -0.481 local terms energy: -94.358952 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -15.197 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: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -171.070499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.070499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.070499 (E_RNA) where: Base-Base interactions energy: -80.736 where: short stacking energy: -75.414 Base-Backbone interact. energy: -0.055 local terms energy: -90.279765 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -167.471485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.471485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.471485 (E_RNA) where: Base-Base interactions energy: -75.574 where: short stacking energy: -74.789 Base-Backbone interact. energy: -0.138 local terms energy: -91.759246 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -11.657 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -15.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -161.259795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.259795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.259795 (E_RNA) where: Base-Base interactions energy: -72.104 where: short stacking energy: -72.104 Base-Backbone interact. energy: -0.020 local terms energy: -89.135915 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -13.099 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: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -131.479741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.479741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.479741 (E_RNA) where: Base-Base interactions energy: -47.950 where: short stacking energy: -47.950 Base-Backbone interact. energy: -0.209 local terms energy: -83.320334 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -8.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -131.176208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.176208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.176208 (E_RNA) where: Base-Base interactions energy: -52.906 where: short stacking energy: -52.906 Base-Backbone interact. energy: -0.161 local terms energy: -78.109216 where: bonds (distance) C4'-P energy: -10.481 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -10.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -130.040877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.040877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.040877 (E_RNA) where: Base-Base interactions energy: -51.152 where: short stacking energy: -49.428 Base-Backbone interact. energy: -0.360 local terms energy: -78.528799 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -9.162 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: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -276.568532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.568532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.568532 (E_RNA) where: Base-Base interactions energy: -153.494 where: short stacking energy: -129.394 Base-Backbone interact. energy: -1.638 local terms energy: -121.437026 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -201.819652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.819652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.819652 (E_RNA) where: Base-Base interactions energy: -104.954 where: short stacking energy: -102.583 Base-Backbone interact. energy: 1.122 local terms energy: -97.987015 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -203.395239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.395239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.395239 (E_RNA) where: Base-Base interactions energy: -112.806 where: short stacking energy: -102.878 Base-Backbone interact. energy: -0.191 local terms energy: -90.398695 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -5.396 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: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -176.666041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.666041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.666041 (E_RNA) where: Base-Base interactions energy: -84.218 where: short stacking energy: -81.200 Base-Backbone interact. energy: -0.106 local terms energy: -92.342253 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -14.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -167.523717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.523717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.523717 (E_RNA) where: Base-Base interactions energy: -75.472 where: short stacking energy: -75.472 Base-Backbone interact. energy: -0.942 local terms energy: -91.109868 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -9.848 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: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -154.273309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.273309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.273309 (E_RNA) where: Base-Base interactions energy: -64.696 where: short stacking energy: -64.696 Base-Backbone interact. energy: -0.280 local terms energy: -89.297344 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -150.593829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.593829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.593829 (E_RNA) where: Base-Base interactions energy: -67.442 where: short stacking energy: -67.442 Base-Backbone interact. energy: -0.055 local terms energy: -83.097498 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -13.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -151.748813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.748813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.748813 (E_RNA) where: Base-Base interactions energy: -67.435 where: short stacking energy: -66.514 Base-Backbone interact. energy: -0.203 local terms energy: -84.110896 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -8.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -128.172988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.172988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.172988 (E_RNA) where: Base-Base interactions energy: -56.607 where: short stacking energy: -47.310 Base-Backbone interact. energy: -1.105 local terms energy: -70.460897 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: 0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -119.780144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.780144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.780144 (E_RNA) where: Base-Base interactions energy: -52.914 where: short stacking energy: -48.426 Base-Backbone interact. energy: -0.190 local terms energy: -66.676443 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -10.577 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: 0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -279.391442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.391442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.391442 (E_RNA) where: Base-Base interactions energy: -161.872 where: short stacking energy: -123.291 Base-Backbone interact. energy: -0.406 local terms energy: -117.112956 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -34.643 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: 389 Temperature: 0.950000 Total energy: -191.270063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.270063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.270063 (E_RNA) where: Base-Base interactions energy: -90.924 where: short stacking energy: -90.924 Base-Backbone interact. energy: -0.107 local terms energy: -100.239630 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -11.919 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: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -203.797967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.797967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.797967 (E_RNA) where: Base-Base interactions energy: -102.259 where: short stacking energy: -89.648 Base-Backbone interact. energy: -0.577 local terms energy: -100.962048 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -13.958 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: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -183.097246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.097246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.097246 (E_RNA) where: Base-Base interactions energy: -87.439 where: short stacking energy: -83.931 Base-Backbone interact. energy: -0.276 local terms energy: -95.382285 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -22.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -161.686234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.686234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.686234 (E_RNA) where: Base-Base interactions energy: -73.016 where: short stacking energy: -73.016 Base-Backbone interact. energy: -0.209 local terms energy: -88.461768 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -17.937 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: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -157.362687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.362687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.362687 (E_RNA) where: Base-Base interactions energy: -74.662 where: short stacking energy: -64.447 Base-Backbone interact. energy: -0.398 local terms energy: -82.302309 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -7.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -157.232721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.232721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.232721 (E_RNA) where: Base-Base interactions energy: -72.617 where: short stacking energy: -72.617 Base-Backbone interact. energy: -0.054 local terms energy: -84.561762 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -16.155 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: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -135.591960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.591960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.591960 (E_RNA) where: Base-Base interactions energy: -63.487 where: short stacking energy: -63.130 Base-Backbone interact. energy: -1.238 local terms energy: -70.866315 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -7.329 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: 389 Temperature: 1.300000 Total energy: -121.385416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.385416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.385416 (E_RNA) where: Base-Base interactions energy: -56.630 where: short stacking energy: -51.594 Base-Backbone interact. energy: -0.824 local terms energy: -63.932106 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -1.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -104.002566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.002566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.002566 (E_RNA) where: Base-Base interactions energy: -37.510 where: short stacking energy: -29.223 Base-Backbone interact. energy: -0.496 local terms energy: -65.996096 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: 4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -273.288665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.288665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.288665 (E_RNA) where: Base-Base interactions energy: -150.924 where: short stacking energy: -123.835 Base-Backbone interact. energy: -0.833 local terms energy: -121.531597 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -185.594291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.594291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.594291 (E_RNA) where: Base-Base interactions energy: -79.329 where: short stacking energy: -79.329 Base-Backbone interact. energy: 0.637 local terms energy: -106.902799 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -16.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -204.055271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.055271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.055271 (E_RNA) where: Base-Base interactions energy: -103.103 where: short stacking energy: -102.867 Base-Backbone interact. energy: -0.132 local terms energy: -100.820227 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -18.074 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: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -189.207537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.207537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.207537 (E_RNA) where: Base-Base interactions energy: -90.604 where: short stacking energy: -80.269 Base-Backbone interact. energy: -0.895 local terms energy: -97.709212 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -183.120542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.120542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.120542 (E_RNA) where: Base-Base interactions energy: -98.070 where: short stacking energy: -86.400 Base-Backbone interact. energy: -0.735 local terms energy: -84.315977 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -164.707334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.707334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.707334 (E_RNA) where: Base-Base interactions energy: -78.016 where: short stacking energy: -75.650 Base-Backbone interact. energy: -1.194 local terms energy: -85.497269 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -15.083 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: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -151.545202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.545202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.545202 (E_RNA) where: Base-Base interactions energy: -67.689 where: short stacking energy: -67.452 Base-Backbone interact. energy: -0.348 local terms energy: -83.507901 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -137.528200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.528200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.528200 (E_RNA) where: Base-Base interactions energy: -61.067 where: short stacking energy: -58.028 Base-Backbone interact. energy: -0.681 local terms energy: -75.779990 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -10.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -148.896379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.896379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.896379 (E_RNA) where: Base-Base interactions energy: -63.518 where: short stacking energy: -62.166 Base-Backbone interact. energy: -0.326 local terms energy: -85.052597 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -118.088337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.088337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.088337 (E_RNA) where: Base-Base interactions energy: -53.316 where: short stacking energy: -52.832 Base-Backbone interact. energy: -0.099 local terms energy: -64.673591 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -5.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -271.396097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.396097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.396097 (E_RNA) where: Base-Base interactions energy: -162.769 where: short stacking energy: -133.417 Base-Backbone interact. energy: -0.775 local terms energy: -107.851763 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -33.196 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: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -199.446405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.446405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.446405 (E_RNA) where: Base-Base interactions energy: -97.167 where: short stacking energy: -97.167 Base-Backbone interact. energy: -0.055 local terms energy: -102.223714 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -19.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -187.172170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.172170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.172170 (E_RNA) where: Base-Base interactions energy: -84.047 where: short stacking energy: -84.047 Base-Backbone interact. energy: -1.258 local terms energy: -101.867251 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -195.241491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.241491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.241491 (E_RNA) where: Base-Base interactions energy: -89.634 where: short stacking energy: -78.884 Base-Backbone interact. energy: -1.412 local terms energy: -104.195431 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -172.380457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.380457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.380457 (E_RNA) where: Base-Base interactions energy: -81.357 where: short stacking energy: -81.357 Base-Backbone interact. energy: -0.002 local terms energy: -91.021044 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -12.973 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: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -155.720307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.720307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.720307 (E_RNA) where: Base-Base interactions energy: -70.574 where: short stacking energy: -70.268 Base-Backbone interact. energy: -0.114 local terms energy: -85.032225 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -13.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -147.117310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.117310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.117310 (E_RNA) where: Base-Base interactions energy: -75.332 where: short stacking energy: -75.332 Base-Backbone interact. energy: 0.668 local terms energy: -72.453219 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -6.477 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: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -157.049753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.049753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.049753 (E_RNA) where: Base-Base interactions energy: -77.142 where: short stacking energy: -76.465 Base-Backbone interact. energy: -0.260 local terms energy: -79.648016 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -134.676181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.676181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.676181 (E_RNA) where: Base-Base interactions energy: -63.714 where: short stacking energy: -63.714 Base-Backbone interact. energy: -0.877 local terms energy: -70.085186 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -8.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -119.162109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.162109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.162109 (E_RNA) where: Base-Base interactions energy: -44.710 where: short stacking energy: -41.454 Base-Backbone interact. energy: -0.093 local terms energy: -74.358343 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -1.161 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: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -257.772089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.772089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.772089 (E_RNA) where: Base-Base interactions energy: -146.675 where: short stacking energy: -117.373 Base-Backbone interact. energy: -1.078 local terms energy: -110.018954 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -218.617946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.617946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.617946 (E_RNA) where: Base-Base interactions energy: -115.136 where: short stacking energy: -109.990 Base-Backbone interact. energy: -0.001 local terms energy: -103.481668 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -26.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -185.909264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.909264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.909264 (E_RNA) where: Base-Base interactions energy: -102.342 where: short stacking energy: -89.564 Base-Backbone interact. energy: -0.284 local terms energy: -83.282490 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -3.285 tors. eta vs tors. theta energy: -15.962 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: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -167.497708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.497708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.497708 (E_RNA) where: Base-Base interactions energy: -76.732 where: short stacking energy: -75.550 Base-Backbone interact. energy: -0.211 local terms energy: -90.555040 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -15.572 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: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -176.668480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.668480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.668480 (E_RNA) where: Base-Base interactions energy: -83.137 where: short stacking energy: -81.394 Base-Backbone interact. energy: 1.470 local terms energy: -95.001921 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -17.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -168.169740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.169740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.169740 (E_RNA) where: Base-Base interactions energy: -76.683 where: short stacking energy: -68.623 Base-Backbone interact. energy: -0.106 local terms energy: -91.380184 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -11.527 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: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -152.650280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.650280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.650280 (E_RNA) where: Base-Base interactions energy: -72.396 where: short stacking energy: -66.865 Base-Backbone interact. energy: -1.426 local terms energy: -78.828376 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -9.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -126.722255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.722255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.722255 (E_RNA) where: Base-Base interactions energy: -41.893 where: short stacking energy: -41.753 Base-Backbone interact. energy: 0.024 local terms energy: -84.852950 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -7.274 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: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -123.987811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.987811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.987811 (E_RNA) where: Base-Base interactions energy: -50.119 where: short stacking energy: -48.608 Base-Backbone interact. energy: -0.012 local terms energy: -73.857022 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -10.005 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: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -132.559634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.559634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.559634 (E_RNA) where: Base-Base interactions energy: -55.171 where: short stacking energy: -52.580 Base-Backbone interact. energy: -0.925 local terms energy: -76.464543 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -7.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -261.127748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.127748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.127748 (E_RNA) where: Base-Base interactions energy: -145.839 where: short stacking energy: -120.003 Base-Backbone interact. energy: -1.255 local terms energy: -114.034058 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -214.664196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.664196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.664196 (E_RNA) where: Base-Base interactions energy: -108.579 where: short stacking energy: -107.614 Base-Backbone interact. energy: -0.054 local terms energy: -106.031243 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -211.852301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.852301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.852301 (E_RNA) where: Base-Base interactions energy: -104.671 where: short stacking energy: -104.671 Base-Backbone interact. energy: -0.001 local terms energy: -107.180565 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -181.310576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.310576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.310576 (E_RNA) where: Base-Base interactions energy: -87.421 where: short stacking energy: -78.845 Base-Backbone interact. energy: -0.152 local terms energy: -93.737712 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -15.872 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: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -158.608705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.608705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.608705 (E_RNA) where: Base-Base interactions energy: -68.611 where: short stacking energy: -64.862 Base-Backbone interact. energy: -0.172 local terms energy: -89.825176 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -11.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -140.621968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.621968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.621968 (E_RNA) where: Base-Base interactions energy: -63.379 where: short stacking energy: -60.295 Base-Backbone interact. energy: -0.378 local terms energy: -76.865556 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -6.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -149.061495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.061495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.061495 (E_RNA) where: Base-Base interactions energy: -72.325 where: short stacking energy: -67.838 Base-Backbone interact. energy: -0.481 local terms energy: -76.255447 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -14.712 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: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -121.902839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.902839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.902839 (E_RNA) where: Base-Base interactions energy: -50.572 where: short stacking energy: -48.961 Base-Backbone interact. energy: -0.089 local terms energy: -71.241582 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -2.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -131.303173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.303173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.303173 (E_RNA) where: Base-Base interactions energy: -51.905 where: short stacking energy: -49.652 Base-Backbone interact. energy: 0.537 local terms energy: -79.935114 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -4.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -120.577061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.577061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.577061 (E_RNA) where: Base-Base interactions energy: -54.676 where: short stacking energy: -50.265 Base-Backbone interact. energy: 1.284 local terms energy: -67.185647 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: 0.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -265.407389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.407389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.407389 (E_RNA) where: Base-Base interactions energy: -144.400 where: short stacking energy: -116.012 Base-Backbone interact. energy: -0.594 local terms energy: -120.413973 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -232.409947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.409947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.409947 (E_RNA) where: Base-Base interactions energy: -129.346 where: short stacking energy: -129.346 Base-Backbone interact. energy: 1.831 local terms energy: -104.894639 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -31.411 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: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -203.895868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.895868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.895868 (E_RNA) where: Base-Base interactions energy: -97.446 where: short stacking energy: -97.446 Base-Backbone interact. energy: -0.001 local terms energy: -106.449289 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -188.963661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.963661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.963661 (E_RNA) where: Base-Base interactions energy: -84.231 where: short stacking energy: -82.242 Base-Backbone interact. energy: -0.193 local terms energy: -104.539067 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -21.583 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: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -155.984241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.984241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.984241 (E_RNA) where: Base-Base interactions energy: -64.494 where: short stacking energy: -62.793 Base-Backbone interact. energy: -0.288 local terms energy: -91.201965 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -9.261 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: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -167.978805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.978805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.978805 (E_RNA) where: Base-Base interactions energy: -79.777 where: short stacking energy: -78.311 Base-Backbone interact. energy: -0.374 local terms energy: -87.828314 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -22.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -164.987240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.987240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.987240 (E_RNA) where: Base-Base interactions energy: -78.655 where: short stacking energy: -77.654 Base-Backbone interact. energy: -0.066 local terms energy: -86.266317 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -136.696891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.696891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.696891 (E_RNA) where: Base-Base interactions energy: -57.970 where: short stacking energy: -50.110 Base-Backbone interact. energy: -0.189 local terms energy: -78.537701 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -7.572 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: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -125.855265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.855265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.855265 (E_RNA) where: Base-Base interactions energy: -55.508 where: short stacking energy: -55.508 Base-Backbone interact. energy: -0.068 local terms energy: -70.279170 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -11.977 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -11.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -114.766695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.766695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.766695 (E_RNA) where: Base-Base interactions energy: -47.552 where: short stacking energy: -40.168 Base-Backbone interact. energy: 0.793 local terms energy: -68.008118 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -10.791 flat angles P-C4'-P energy: -14.010 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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -258.071687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.071687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.071687 (E_RNA) where: Base-Base interactions energy: -147.448 where: short stacking energy: -106.793 Base-Backbone interact. energy: -1.758 local terms energy: -108.865777 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -239.250582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.250582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.250582 (E_RNA) where: Base-Base interactions energy: -117.427 where: short stacking energy: -117.427 Base-Backbone interact. energy: -0.001 local terms energy: -121.822651 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -218.974568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.974568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.974568 (E_RNA) where: Base-Base interactions energy: -107.853 where: short stacking energy: -107.853 Base-Backbone interact. energy: -0.075 local terms energy: -111.046363 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -174.366444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.366444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.366444 (E_RNA) where: Base-Base interactions energy: -94.702 where: short stacking energy: -83.243 Base-Backbone interact. energy: -0.265 local terms energy: -79.399981 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -11.166 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: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -161.608763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.608763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.608763 (E_RNA) where: Base-Base interactions energy: -75.267 where: short stacking energy: -74.728 Base-Backbone interact. energy: 0.047 local terms energy: -86.388842 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -12.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -149.044999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.044999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.044999 (E_RNA) where: Base-Base interactions energy: -69.776 where: short stacking energy: -69.776 Base-Backbone interact. energy: 0.592 local terms energy: -79.861169 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -2.035 tors. eta vs tors. theta energy: -14.227 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: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -153.454264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.454264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.454264 (E_RNA) where: Base-Base interactions energy: -73.291 where: short stacking energy: -70.795 Base-Backbone interact. energy: -0.048 local terms energy: -80.115040 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -11.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -141.861707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.861707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.861707 (E_RNA) where: Base-Base interactions energy: -63.075 where: short stacking energy: -63.010 Base-Backbone interact. energy: -0.129 local terms energy: -78.657577 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -12.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -154.000443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.000443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.000443 (E_RNA) where: Base-Base interactions energy: -80.823 where: short stacking energy: -77.394 Base-Backbone interact. energy: 0.526 local terms energy: -73.703670 where: bonds (distance) C4'-P energy: -10.560 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -14.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -135.177123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.177123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.177123 (E_RNA) where: Base-Base interactions energy: -70.066 where: short stacking energy: -70.490 Base-Backbone interact. energy: -0.176 local terms energy: -64.934562 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -3.197 tors. eta vs tors. theta energy: -10.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -236.436130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.436130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.436130 (E_RNA) where: Base-Base interactions energy: -124.636 where: short stacking energy: -119.956 Base-Backbone interact. energy: -0.000 local terms energy: -111.800284 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -258.307053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.307053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.307053 (E_RNA) where: Base-Base interactions energy: -144.346 where: short stacking energy: -126.903 Base-Backbone interact. energy: -0.209 local terms energy: -113.752287 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -192.081935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.081935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.081935 (E_RNA) where: Base-Base interactions energy: -91.554 where: short stacking energy: -88.529 Base-Backbone interact. energy: 0.378 local terms energy: -100.906440 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -201.878377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.878377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.878377 (E_RNA) where: Base-Base interactions energy: -95.373 where: short stacking energy: -95.373 Base-Backbone interact. energy: -0.006 local terms energy: -106.500163 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -15.425 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: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -162.166779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.166779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.166779 (E_RNA) where: Base-Base interactions energy: -80.504 where: short stacking energy: -80.504 Base-Backbone interact. energy: 1.700 local terms energy: -83.363150 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -11.343 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: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -167.646379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.646379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.646379 (E_RNA) where: Base-Base interactions energy: -83.323 where: short stacking energy: -79.965 Base-Backbone interact. energy: -0.024 local terms energy: -84.299405 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -10.678 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: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -142.245725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.245725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.245725 (E_RNA) where: Base-Base interactions energy: -66.603 where: short stacking energy: -56.196 Base-Backbone interact. energy: -2.454 local terms energy: -73.188107 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -1.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -148.733357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.733357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.733357 (E_RNA) where: Base-Base interactions energy: -71.972 where: short stacking energy: -71.972 Base-Backbone interact. energy: 0.718 local terms energy: -77.478829 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -136.642403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.642403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.642403 (E_RNA) where: Base-Base interactions energy: -59.863 where: short stacking energy: -60.173 Base-Backbone interact. energy: -0.164 local terms energy: -76.615835 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -9.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -125.504679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.504679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.504679 (E_RNA) where: Base-Base interactions energy: -54.504 where: short stacking energy: -52.679 Base-Backbone interact. energy: 0.393 local terms energy: -71.393696 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -235.014331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.014331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.014331 (E_RNA) where: Base-Base interactions energy: -118.853 where: short stacking energy: -117.654 Base-Backbone interact. energy: -0.274 local terms energy: -115.887832 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -29.076 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: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -244.100736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.100736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.100736 (E_RNA) where: Base-Base interactions energy: -126.830 where: short stacking energy: -113.592 Base-Backbone interact. energy: -0.043 local terms energy: -117.228291 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -30.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -207.757394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.757394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.757394 (E_RNA) where: Base-Base interactions energy: -110.035 where: short stacking energy: -96.774 Base-Backbone interact. energy: 0.112 local terms energy: -97.834998 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -182.151540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.151540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.151540 (E_RNA) where: Base-Base interactions energy: -86.676 where: short stacking energy: -86.676 Base-Backbone interact. energy: -0.016 local terms energy: -95.459657 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -177.882010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.882010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.882010 (E_RNA) where: Base-Base interactions energy: -84.445 where: short stacking energy: -83.917 Base-Backbone interact. energy: -0.402 local terms energy: -93.034821 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -169.242655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.242655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.242655 (E_RNA) where: Base-Base interactions energy: -73.880 where: short stacking energy: -73.021 Base-Backbone interact. energy: -0.037 local terms energy: -95.325619 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -149.541386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.541386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.541386 (E_RNA) where: Base-Base interactions energy: -73.772 where: short stacking energy: -71.925 Base-Backbone interact. energy: -0.691 local terms energy: -75.078395 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -11.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -132.147997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.147997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.147997 (E_RNA) where: Base-Base interactions energy: -55.798 where: short stacking energy: -47.407 Base-Backbone interact. energy: -0.504 local terms energy: -75.845395 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -6.938 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: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -125.992159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.992159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.992159 (E_RNA) where: Base-Base interactions energy: -55.978 where: short stacking energy: -52.828 Base-Backbone interact. energy: -0.448 local terms energy: -69.565567 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -125.676242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.676242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.676242 (E_RNA) where: Base-Base interactions energy: -53.187 where: short stacking energy: -52.023 Base-Backbone interact. energy: -0.591 local terms energy: -71.898572 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -221.288446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.288446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.288446 (E_RNA) where: Base-Base interactions energy: -115.129 where: short stacking energy: -107.340 Base-Backbone interact. energy: -0.014 local terms energy: -106.145385 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -236.509630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.509630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.509630 (E_RNA) where: Base-Base interactions energy: -129.278 where: short stacking energy: -113.253 Base-Backbone interact. energy: -0.089 local terms energy: -107.141980 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -173.209981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.209981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.209981 (E_RNA) where: Base-Base interactions energy: -74.850 where: short stacking energy: -71.497 Base-Backbone interact. energy: 0.403 local terms energy: -98.763401 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -13.420 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: 398 Temperature: 1.050000 Total energy: -197.517665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.517665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.517665 (E_RNA) where: Base-Base interactions energy: -94.335 where: short stacking energy: -94.335 Base-Backbone interact. energy: -0.000 local terms energy: -103.182745 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -173.767220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.767220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.767220 (E_RNA) where: Base-Base interactions energy: -88.561 where: short stacking energy: -85.137 Base-Backbone interact. energy: -0.429 local terms energy: -84.776589 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -13.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -166.055304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.055304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.055304 (E_RNA) where: Base-Base interactions energy: -76.150 where: short stacking energy: -75.719 Base-Backbone interact. energy: -0.746 local terms energy: -89.158984 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -139.102961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.102961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.102961 (E_RNA) where: Base-Base interactions energy: -50.141 where: short stacking energy: -46.243 Base-Backbone interact. energy: -0.082 local terms energy: -88.879534 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -11.799 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: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -147.166208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.166208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.166208 (E_RNA) where: Base-Base interactions energy: -64.697 where: short stacking energy: -62.264 Base-Backbone interact. energy: -0.596 local terms energy: -81.873302 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -6.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -146.721725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.721725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.721725 (E_RNA) where: Base-Base interactions energy: -71.883 where: short stacking energy: -64.901 Base-Backbone interact. energy: -0.051 local terms energy: -74.787691 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -13.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -120.185233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.185233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.185233 (E_RNA) where: Base-Base interactions energy: -42.112 where: short stacking energy: -42.112 Base-Backbone interact. energy: 0.549 local terms energy: -78.622808 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -14.808 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: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -213.331008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.331008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.331008 (E_RNA) where: Base-Base interactions energy: -108.569 where: short stacking energy: -104.488 Base-Backbone interact. energy: -0.088 local terms energy: -104.674036 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -246.345442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.345442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.345442 (E_RNA) where: Base-Base interactions energy: -133.422 where: short stacking energy: -109.262 Base-Backbone interact. energy: 1.209 local terms energy: -114.132672 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -25.726 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: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -207.325721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.325721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.325721 (E_RNA) where: Base-Base interactions energy: -111.942 where: short stacking energy: -98.678 Base-Backbone interact. energy: -0.270 local terms energy: -95.113493 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -24.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -188.340523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.340523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.340523 (E_RNA) where: Base-Base interactions energy: -86.170 where: short stacking energy: -85.187 Base-Backbone interact. energy: 0.260 local terms energy: -102.430706 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -163.323908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.323908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.323908 (E_RNA) where: Base-Base interactions energy: -80.602 where: short stacking energy: -80.582 Base-Backbone interact. energy: -0.462 local terms energy: -82.259373 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -14.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -150.405740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.405740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.405740 (E_RNA) where: Base-Base interactions energy: -69.953 where: short stacking energy: -65.848 Base-Backbone interact. energy: 0.776 local terms energy: -81.228453 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -18.226 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: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -144.586313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.586313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.586313 (E_RNA) where: Base-Base interactions energy: -69.663 where: short stacking energy: -67.469 Base-Backbone interact. energy: -0.232 local terms energy: -74.691433 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -139.946516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.946516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.946516 (E_RNA) where: Base-Base interactions energy: -66.764 where: short stacking energy: -64.525 Base-Backbone interact. energy: 1.095 local terms energy: -74.277218 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -9.084 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: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -132.485837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.485837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.485837 (E_RNA) where: Base-Base interactions energy: -61.080 where: short stacking energy: -61.080 Base-Backbone interact. energy: -0.320 local terms energy: -71.085706 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -5.506 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: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -127.781513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.781513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.781513 (E_RNA) where: Base-Base interactions energy: -47.045 where: short stacking energy: -47.045 Base-Backbone interact. energy: -0.865 local terms energy: -79.871653 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -12.082 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: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -240.266953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.266953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.266953 (E_RNA) where: Base-Base interactions energy: -136.525 where: short stacking energy: -113.807 Base-Backbone interact. energy: -0.656 local terms energy: -103.086177 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -195.982418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.982418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.982418 (E_RNA) where: Base-Base interactions energy: -97.349 where: short stacking energy: -97.349 Base-Backbone interact. energy: -0.016 local terms energy: -98.618094 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -190.816405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.816405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.816405 (E_RNA) where: Base-Base interactions energy: -96.667 where: short stacking energy: -96.667 Base-Backbone interact. energy: -0.176 local terms energy: -93.972769 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -8.095 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: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -170.826568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.826568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.826568 (E_RNA) where: Base-Base interactions energy: -73.225 where: short stacking energy: -72.804 Base-Backbone interact. energy: 0.474 local terms energy: -98.076290 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -14.135 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: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -181.411192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.411192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.411192 (E_RNA) where: Base-Base interactions energy: -83.528 where: short stacking energy: -80.277 Base-Backbone interact. energy: -0.170 local terms energy: -97.713344 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -17.144 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: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -161.736411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.736411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.736411 (E_RNA) where: Base-Base interactions energy: -77.912 where: short stacking energy: -75.429 Base-Backbone interact. energy: -0.117 local terms energy: -83.707246 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -14.778 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: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -146.823528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.823528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.823528 (E_RNA) where: Base-Base interactions energy: -65.025 where: short stacking energy: -63.281 Base-Backbone interact. energy: -0.088 local terms energy: -81.710610 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -11.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -150.665937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.665937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.665937 (E_RNA) where: Base-Base interactions energy: -73.748 where: short stacking energy: -71.101 Base-Backbone interact. energy: -0.077 local terms energy: -76.841283 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -12.566 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: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -110.245619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.245619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.245619 (E_RNA) where: Base-Base interactions energy: -48.072 where: short stacking energy: -46.515 Base-Backbone interact. energy: -0.383 local terms energy: -61.790582 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: 3.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -116.574913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.574913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.574913 (E_RNA) where: Base-Base interactions energy: -56.294 where: short stacking energy: -53.075 Base-Backbone interact. energy: 1.054 local terms energy: -61.334631 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -3.907 tors. eta vs tors. theta energy: -3.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -251.925574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.925574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.925574 (E_RNA) where: Base-Base interactions energy: -136.916 where: short stacking energy: -115.979 Base-Backbone interact. energy: 0.375 local terms energy: -115.384908 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -28.185 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: 401 Temperature: 0.950000 Total energy: -201.633094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.633094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.633094 (E_RNA) where: Base-Base interactions energy: -106.316 where: short stacking energy: -94.677 Base-Backbone interact. energy: -0.113 local terms energy: -95.203538 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -183.927446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.927446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.927446 (E_RNA) where: Base-Base interactions energy: -87.549 where: short stacking energy: -87.375 Base-Backbone interact. energy: -0.836 local terms energy: -95.542298 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -17.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -179.912634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.912634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.912634 (E_RNA) where: Base-Base interactions energy: -84.809 where: short stacking energy: -83.586 Base-Backbone interact. energy: -0.094 local terms energy: -95.009977 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -16.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -180.165911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.165911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.165911 (E_RNA) where: Base-Base interactions energy: -95.544 where: short stacking energy: -90.309 Base-Backbone interact. energy: 0.965 local terms energy: -85.587361 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -156.882589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.882589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.882589 (E_RNA) where: Base-Base interactions energy: -72.715 where: short stacking energy: -70.469 Base-Backbone interact. energy: -0.434 local terms energy: -83.733861 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -12.827 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: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -143.261060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.261060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.261060 (E_RNA) where: Base-Base interactions energy: -66.497 where: short stacking energy: -65.015 Base-Backbone interact. energy: -1.309 local terms energy: -75.455238 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -12.740 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: 401 Temperature: 1.250000 Total energy: -149.135255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.135255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.135255 (E_RNA) where: Base-Base interactions energy: -70.093 where: short stacking energy: -69.597 Base-Backbone interact. energy: 1.412 local terms energy: -80.454496 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -15.212 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: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -124.065946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.065946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.065946 (E_RNA) where: Base-Base interactions energy: -51.281 where: short stacking energy: -50.475 Base-Backbone interact. energy: -0.750 local terms energy: -72.034840 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -9.329 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -5.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -119.385173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.385173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.385173 (E_RNA) where: Base-Base interactions energy: -49.225 where: short stacking energy: -49.046 Base-Backbone interact. energy: -0.332 local terms energy: -69.828944 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -248.102751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.102751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.102751 (E_RNA) where: Base-Base interactions energy: -133.839 where: short stacking energy: -115.289 Base-Backbone interact. energy: -0.948 local terms energy: -113.315722 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -234.716807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.716807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.716807 (E_RNA) where: Base-Base interactions energy: -125.010 where: short stacking energy: -108.978 Base-Backbone interact. energy: 0.238 local terms energy: -109.944465 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -208.013676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.013676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.013676 (E_RNA) where: Base-Base interactions energy: -104.743 where: short stacking energy: -104.743 Base-Backbone interact. energy: 0.274 local terms energy: -103.544823 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -24.662 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: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -180.514025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.514025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.514025 (E_RNA) where: Base-Base interactions energy: -89.869 where: short stacking energy: -87.310 Base-Backbone interact. energy: 1.516 local terms energy: -92.160737 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -181.736042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.736042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.736042 (E_RNA) where: Base-Base interactions energy: -78.626 where: short stacking energy: -74.374 Base-Backbone interact. energy: -0.070 local terms energy: -103.040032 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -17.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -153.280944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.280944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.280944 (E_RNA) where: Base-Base interactions energy: -77.586 where: short stacking energy: -77.586 Base-Backbone interact. energy: -0.266 local terms energy: -75.429228 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -9.837 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: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -160.350244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.350244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.350244 (E_RNA) where: Base-Base interactions energy: -73.884 where: short stacking energy: -67.175 Base-Backbone interact. energy: -0.207 local terms energy: -86.259134 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -12.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -129.002566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.002566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.002566 (E_RNA) where: Base-Base interactions energy: -50.515 where: short stacking energy: -48.697 Base-Backbone interact. energy: -0.540 local terms energy: -77.947597 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -6.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -146.378109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.378109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.378109 (E_RNA) where: Base-Base interactions energy: -75.067 where: short stacking energy: -75.067 Base-Backbone interact. energy: -0.403 local terms energy: -70.907243 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -6.051 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: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -127.516086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.516086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.516086 (E_RNA) where: Base-Base interactions energy: -53.579 where: short stacking energy: -52.886 Base-Backbone interact. energy: -0.702 local terms energy: -73.234278 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -12.604 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: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -239.447353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.447353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.447353 (E_RNA) where: Base-Base interactions energy: -128.644 where: short stacking energy: -106.018 Base-Backbone interact. energy: -1.678 local terms energy: -109.125289 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -18.421 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: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -235.946486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.946486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.946486 (E_RNA) where: Base-Base interactions energy: -130.748 where: short stacking energy: -108.448 Base-Backbone interact. energy: -1.647 local terms energy: -103.551451 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -196.586932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.586932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.586932 (E_RNA) where: Base-Base interactions energy: -97.777 where: short stacking energy: -97.777 Base-Backbone interact. energy: -0.036 local terms energy: -98.773652 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -18.329 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: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -168.640886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.640886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.640886 (E_RNA) where: Base-Base interactions energy: -73.109 where: short stacking energy: -69.145 Base-Backbone interact. energy: -0.095 local terms energy: -95.436966 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -8.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -179.557355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.557355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.557355 (E_RNA) where: Base-Base interactions energy: -81.662 where: short stacking energy: -81.918 Base-Backbone interact. energy: -0.369 local terms energy: -97.526349 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -16.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -155.900575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.900575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.900575 (E_RNA) where: Base-Base interactions energy: -74.270 where: short stacking energy: -73.733 Base-Backbone interact. energy: -0.340 local terms energy: -81.290507 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -16.115 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: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -157.934343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.934343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.934343 (E_RNA) where: Base-Base interactions energy: -72.489 where: short stacking energy: -72.216 Base-Backbone interact. energy: -0.102 local terms energy: -85.343314 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -14.866 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: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -142.661089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.661089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.661089 (E_RNA) where: Base-Base interactions energy: -63.780 where: short stacking energy: -61.360 Base-Backbone interact. energy: 0.078 local terms energy: -78.958967 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -1.899 tors. eta vs tors. theta energy: -11.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -146.825304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.825304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.825304 (E_RNA) where: Base-Base interactions energy: -62.326 where: short stacking energy: -62.326 Base-Backbone interact. energy: -0.396 local terms energy: -84.103290 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -125.418985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.418985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.418985 (E_RNA) where: Base-Base interactions energy: -49.453 where: short stacking energy: -47.236 Base-Backbone interact. energy: -0.850 local terms energy: -75.116370 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -259.733994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.733994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.733994 (E_RNA) where: Base-Base interactions energy: -144.279 where: short stacking energy: -116.256 Base-Backbone interact. energy: -0.537 local terms energy: -114.918270 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -232.392701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.392701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.392701 (E_RNA) where: Base-Base interactions energy: -130.776 where: short stacking energy: -110.232 Base-Backbone interact. energy: -1.949 local terms energy: -99.667435 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -23.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -185.434788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.434788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.434788 (E_RNA) where: Base-Base interactions energy: -91.286 where: short stacking energy: -84.934 Base-Backbone interact. energy: 0.038 local terms energy: -94.186974 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -14.136 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: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -174.853324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.853324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.853324 (E_RNA) where: Base-Base interactions energy: -83.014 where: short stacking energy: -83.014 Base-Backbone interact. energy: -0.112 local terms energy: -91.728198 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -15.058 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: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -181.678831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.678831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.678831 (E_RNA) where: Base-Base interactions energy: -91.689 where: short stacking energy: -88.206 Base-Backbone interact. energy: -0.141 local terms energy: -89.849273 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -17.235 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: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -154.225327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.225327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.225327 (E_RNA) where: Base-Base interactions energy: -71.975 where: short stacking energy: -70.997 Base-Backbone interact. energy: -0.162 local terms energy: -82.088433 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -15.052 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: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -147.505219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.505219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.505219 (E_RNA) where: Base-Base interactions energy: -73.715 where: short stacking energy: -72.643 Base-Backbone interact. energy: -0.250 local terms energy: -73.540281 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -10.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -143.763292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.763292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.763292 (E_RNA) where: Base-Base interactions energy: -70.371 where: short stacking energy: -67.268 Base-Backbone interact. energy: -0.326 local terms energy: -73.065882 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -4.761 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: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -123.225661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.225661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.225661 (E_RNA) where: Base-Base interactions energy: -52.637 where: short stacking energy: -52.636 Base-Backbone interact. energy: -0.042 local terms energy: -70.546603 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -5.346 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: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -115.380798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.380798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.380798 (E_RNA) where: Base-Base interactions energy: -47.033 where: short stacking energy: -41.136 Base-Backbone interact. energy: -0.199 local terms energy: -68.149111 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -0.784 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: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -247.849922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.849922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.849922 (E_RNA) where: Base-Base interactions energy: -137.519 where: short stacking energy: -120.262 Base-Backbone interact. energy: -0.193 local terms energy: -110.137715 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -250.061201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.061201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.061201 (E_RNA) where: Base-Base interactions energy: -137.561 where: short stacking energy: -114.839 Base-Backbone interact. energy: -0.651 local terms energy: -111.849137 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -198.198256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.198256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.198256 (E_RNA) where: Base-Base interactions energy: -93.947 where: short stacking energy: -93.935 Base-Backbone interact. energy: -0.810 local terms energy: -103.441460 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -15.354 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: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -206.672449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.672449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.672449 (E_RNA) where: Base-Base interactions energy: -96.725 where: short stacking energy: -96.725 Base-Backbone interact. energy: -0.083 local terms energy: -109.864613 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -28.966 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: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -160.234202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.234202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.234202 (E_RNA) where: Base-Base interactions energy: -81.647 where: short stacking energy: -81.647 Base-Backbone interact. energy: -0.673 local terms energy: -77.914494 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -4.636 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: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -166.437518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.437518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.437518 (E_RNA) where: Base-Base interactions energy: -87.241 where: short stacking energy: -83.334 Base-Backbone interact. energy: 0.695 local terms energy: -79.891400 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -12.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -160.751141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.751141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.751141 (E_RNA) where: Base-Base interactions energy: -75.323 where: short stacking energy: -74.133 Base-Backbone interact. energy: -0.084 local terms energy: -85.344451 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -12.228 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: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -144.692434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.692434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.692434 (E_RNA) where: Base-Base interactions energy: -62.524 where: short stacking energy: -59.673 Base-Backbone interact. energy: -0.648 local terms energy: -81.520493 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -8.967 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: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -127.520016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.520016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.520016 (E_RNA) where: Base-Base interactions energy: -65.114 where: short stacking energy: -63.389 Base-Backbone interact. energy: 1.020 local terms energy: -63.425954 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -3.886 tors. eta vs tors. theta energy: -8.446 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: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -124.139104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.139104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.139104 (E_RNA) where: Base-Base interactions energy: -52.340 where: short stacking energy: -52.393 Base-Backbone interact. energy: -0.282 local terms energy: -71.517227 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: 0.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -238.002191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.002191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.002191 (E_RNA) where: Base-Base interactions energy: -129.543 where: short stacking energy: -111.484 Base-Backbone interact. energy: -0.989 local terms energy: -107.469997 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -253.097857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.097857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.097857 (E_RNA) where: Base-Base interactions energy: -141.075 where: short stacking energy: -121.946 Base-Backbone interact. energy: 0.842 local terms energy: -112.865092 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -215.937173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.937173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.937173 (E_RNA) where: Base-Base interactions energy: -106.673 where: short stacking energy: -105.068 Base-Backbone interact. energy: -0.041 local terms energy: -109.222943 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -179.644467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.644467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.644467 (E_RNA) where: Base-Base interactions energy: -86.298 where: short stacking energy: -84.603 Base-Backbone interact. energy: -0.304 local terms energy: -93.042826 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -14.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -181.562755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.562755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.562755 (E_RNA) where: Base-Base interactions energy: -89.773 where: short stacking energy: -87.808 Base-Backbone interact. energy: -0.082 local terms energy: -91.708317 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -19.497 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: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -160.151421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.151421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.151421 (E_RNA) where: Base-Base interactions energy: -70.351 where: short stacking energy: -69.423 Base-Backbone interact. energy: -0.068 local terms energy: -89.732198 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -12.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -137.061187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.061187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.061187 (E_RNA) where: Base-Base interactions energy: -67.944 where: short stacking energy: -61.801 Base-Backbone interact. energy: -0.252 local terms energy: -68.865125 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -11.217 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: 0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -148.299240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.299240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.299240 (E_RNA) where: Base-Base interactions energy: -61.956 where: short stacking energy: -59.342 Base-Backbone interact. energy: -0.133 local terms energy: -86.210950 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -12.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -125.310066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.310066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.310066 (E_RNA) where: Base-Base interactions energy: -51.773 where: short stacking energy: -49.616 Base-Backbone interact. energy: -0.056 local terms energy: -73.480984 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -4.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -119.853550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.853550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.853550 (E_RNA) where: Base-Base interactions energy: -50.176 where: short stacking energy: -50.176 Base-Backbone interact. energy: -0.143 local terms energy: -69.534828 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -3.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -246.234604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.234604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.234604 (E_RNA) where: Base-Base interactions energy: -127.264 where: short stacking energy: -112.747 Base-Backbone interact. energy: -1.042 local terms energy: -117.928575 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -262.907264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.907264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.907264 (E_RNA) where: Base-Base interactions energy: -148.831 where: short stacking energy: -123.138 Base-Backbone interact. energy: 1.473 local terms energy: -115.549293 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -28.235 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: 407 Temperature: 1.000000 Total energy: -211.913800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.913800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.913800 (E_RNA) where: Base-Base interactions energy: -97.863 where: short stacking energy: -95.160 Base-Backbone interact. energy: -0.215 local terms energy: -113.835355 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -190.393058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.393058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.393058 (E_RNA) where: Base-Base interactions energy: -96.668 where: short stacking energy: -84.991 Base-Backbone interact. energy: -0.216 local terms energy: -93.508919 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -15.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -172.602294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.602294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.602294 (E_RNA) where: Base-Base interactions energy: -85.697 where: short stacking energy: -82.719 Base-Backbone interact. energy: -0.361 local terms energy: -86.544551 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -14.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -163.954215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.954215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.954215 (E_RNA) where: Base-Base interactions energy: -70.403 where: short stacking energy: -65.653 Base-Backbone interact. energy: -0.356 local terms energy: -93.195835 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -13.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -151.787931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.787931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.787931 (E_RNA) where: Base-Base interactions energy: -60.934 where: short stacking energy: -58.645 Base-Backbone interact. energy: -0.255 local terms energy: -90.598940 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -132.020020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.020020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.020020 (E_RNA) where: Base-Base interactions energy: -60.232 where: short stacking energy: -60.232 Base-Backbone interact. energy: 0.584 local terms energy: -72.372329 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -9.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -127.033022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.033022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.033022 (E_RNA) where: Base-Base interactions energy: -49.975 where: short stacking energy: -49.679 Base-Backbone interact. energy: -0.257 local terms energy: -76.801822 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -14.304 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: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -126.825954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.825954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.825954 (E_RNA) where: Base-Base interactions energy: -49.243 where: short stacking energy: -48.209 Base-Backbone interact. energy: -0.118 local terms energy: -77.465259 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -10.303 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: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -233.994707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.994707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.994707 (E_RNA) where: Base-Base interactions energy: -121.942 where: short stacking energy: -107.023 Base-Backbone interact. energy: -0.226 local terms energy: -111.827248 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -229.105957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.105957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.105957 (E_RNA) where: Base-Base interactions energy: -112.573 where: short stacking energy: -101.521 Base-Backbone interact. energy: -0.773 local terms energy: -115.759582 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -182.826230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.826230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.826230 (E_RNA) where: Base-Base interactions energy: -92.202 where: short stacking energy: -84.125 Base-Backbone interact. energy: -0.700 local terms energy: -89.923629 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -10.045 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: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -178.573566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.573566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.573566 (E_RNA) where: Base-Base interactions energy: -84.475 where: short stacking energy: -80.168 Base-Backbone interact. energy: -0.380 local terms energy: -93.717922 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -16.179 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: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -174.689629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.689629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.689629 (E_RNA) where: Base-Base interactions energy: -84.994 where: short stacking energy: -84.994 Base-Backbone interact. energy: -0.149 local terms energy: -89.545917 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -14.528 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: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -157.492257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.492257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.492257 (E_RNA) where: Base-Base interactions energy: -64.017 where: short stacking energy: -61.835 Base-Backbone interact. energy: -1.787 local terms energy: -91.688144 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -162.721298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.721298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.721298 (E_RNA) where: Base-Base interactions energy: -82.548 where: short stacking energy: -79.620 Base-Backbone interact. energy: 1.290 local terms energy: -81.462689 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -11.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -152.332666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.332666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.332666 (E_RNA) where: Base-Base interactions energy: -65.350 where: short stacking energy: -65.350 Base-Backbone interact. energy: 0.446 local terms energy: -87.428522 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -15.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -130.109969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.109969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.109969 (E_RNA) where: Base-Base interactions energy: -62.294 where: short stacking energy: -60.821 Base-Backbone interact. energy: -0.109 local terms energy: -67.707127 where: bonds (distance) C4'-P energy: -9.881 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -7.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -111.089419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.089419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.089419 (E_RNA) where: Base-Base interactions energy: -39.680 where: short stacking energy: -39.680 Base-Backbone interact. energy: -0.325 local terms energy: -71.084933 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -242.442641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.442641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.442641 (E_RNA) where: Base-Base interactions energy: -131.699 where: short stacking energy: -114.657 Base-Backbone interact. energy: -0.471 local terms energy: -110.271819 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -225.658427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.658427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.658427 (E_RNA) where: Base-Base interactions energy: -123.076 where: short stacking energy: -98.187 Base-Backbone interact. energy: -1.503 local terms energy: -101.079610 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -193.004640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.004640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.004640 (E_RNA) where: Base-Base interactions energy: -95.512 where: short stacking energy: -94.300 Base-Backbone interact. energy: -0.310 local terms energy: -97.182577 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -173.829521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.829521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.829521 (E_RNA) where: Base-Base interactions energy: -82.962 where: short stacking energy: -82.962 Base-Backbone interact. energy: -0.004 local terms energy: -90.862727 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -15.406 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: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -161.538614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.538614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.538614 (E_RNA) where: Base-Base interactions energy: -73.505 where: short stacking energy: -71.925 Base-Backbone interact. energy: 4.093 local terms energy: -92.126609 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -13.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -162.972792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.972792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.972792 (E_RNA) where: Base-Base interactions energy: -74.042 where: short stacking energy: -65.002 Base-Backbone interact. energy: -0.165 local terms energy: -88.765436 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -13.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -134.322012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.322012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.322012 (E_RNA) where: Base-Base interactions energy: -58.622 where: short stacking energy: -58.622 Base-Backbone interact. energy: -0.968 local terms energy: -74.732410 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -11.123 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: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -133.198975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.198975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.198975 (E_RNA) where: Base-Base interactions energy: -65.931 where: short stacking energy: -57.348 Base-Backbone interact. energy: -0.829 local terms energy: -66.438320 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -139.357514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.357514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.357514 (E_RNA) where: Base-Base interactions energy: -63.967 where: short stacking energy: -63.424 Base-Backbone interact. energy: -0.029 local terms energy: -75.360736 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -10.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -118.797474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.797474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.797474 (E_RNA) where: Base-Base interactions energy: -51.461 where: short stacking energy: -51.461 Base-Backbone interact. energy: 1.315 local terms energy: -68.651437 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -8.504 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: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -241.533192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.533192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.533192 (E_RNA) where: Base-Base interactions energy: -135.646 where: short stacking energy: -111.249 Base-Backbone interact. energy: -0.400 local terms energy: -105.487283 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -228.903983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.903983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.903983 (E_RNA) where: Base-Base interactions energy: -117.835 where: short stacking energy: -96.383 Base-Backbone interact. energy: -0.482 local terms energy: -110.586619 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -26.045 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: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -187.536322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.536322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.536322 (E_RNA) where: Base-Base interactions energy: -93.170 where: short stacking energy: -92.050 Base-Backbone interact. energy: -0.096 local terms energy: -94.270255 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -13.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -209.000827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.000827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.000827 (E_RNA) where: Base-Base interactions energy: -103.481 where: short stacking energy: -101.357 Base-Backbone interact. energy: -0.924 local terms energy: -104.595996 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -161.598390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.598390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.598390 (E_RNA) where: Base-Base interactions energy: -72.725 where: short stacking energy: -66.549 Base-Backbone interact. energy: 1.297 local terms energy: -90.170165 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -12.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -168.194658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.194658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.194658 (E_RNA) where: Base-Base interactions energy: -83.074 where: short stacking energy: -81.531 Base-Backbone interact. energy: -0.012 local terms energy: -85.109025 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -21.266 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: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -154.877722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.877722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.877722 (E_RNA) where: Base-Base interactions energy: -74.404 where: short stacking energy: -74.404 Base-Backbone interact. energy: 0.334 local terms energy: -80.807764 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -12.200 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: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -138.255626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.255626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.255626 (E_RNA) where: Base-Base interactions energy: -68.517 where: short stacking energy: -64.353 Base-Backbone interact. energy: -0.366 local terms energy: -69.372521 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -9.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -134.160199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.160199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.160199 (E_RNA) where: Base-Base interactions energy: -59.930 where: short stacking energy: -61.831 Base-Backbone interact. energy: -0.179 local terms energy: -74.050655 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -111.265087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.265087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.265087 (E_RNA) where: Base-Base interactions energy: -36.049 where: short stacking energy: -36.921 Base-Backbone interact. energy: -0.125 local terms energy: -75.091537 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -6.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -235.999586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.999586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.999586 (E_RNA) where: Base-Base interactions energy: -124.607 where: short stacking energy: -110.242 Base-Backbone interact. energy: -1.218 local terms energy: -110.174754 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -231.169671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.169671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.169671 (E_RNA) where: Base-Base interactions energy: -126.202 where: short stacking energy: -111.403 Base-Backbone interact. energy: -0.457 local terms energy: -104.511236 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -189.618824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.618824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.618824 (E_RNA) where: Base-Base interactions energy: -90.534 where: short stacking energy: -90.534 Base-Backbone interact. energy: -0.110 local terms energy: -98.974784 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -15.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -199.469883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.469883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.469883 (E_RNA) where: Base-Base interactions energy: -96.145 where: short stacking energy: -93.858 Base-Backbone interact. energy: -0.019 local terms energy: -103.305277 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -20.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -169.351876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.351876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.351876 (E_RNA) where: Base-Base interactions energy: -80.112 where: short stacking energy: -80.112 Base-Backbone interact. energy: 0.093 local terms energy: -89.332365 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -15.639 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: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -156.217872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.217872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.217872 (E_RNA) where: Base-Base interactions energy: -69.713 where: short stacking energy: -62.767 Base-Backbone interact. energy: -0.129 local terms energy: -86.375840 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -11.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -142.119010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.119010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.119010 (E_RNA) where: Base-Base interactions energy: -70.037 where: short stacking energy: -67.403 Base-Backbone interact. energy: -0.266 local terms energy: -71.816583 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -9.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -147.459104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.459104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.459104 (E_RNA) where: Base-Base interactions energy: -70.271 where: short stacking energy: -62.147 Base-Backbone interact. energy: -0.619 local terms energy: -76.569215 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -130.821484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.821484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.821484 (E_RNA) where: Base-Base interactions energy: -58.269 where: short stacking energy: -57.171 Base-Backbone interact. energy: -0.629 local terms energy: -71.923122 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -12.083 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -8.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -123.784662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.784662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.784662 (E_RNA) where: Base-Base interactions energy: -53.802 where: short stacking energy: -53.709 Base-Backbone interact. energy: -0.016 local terms energy: -69.966322 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -244.525343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.525343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.525343 (E_RNA) where: Base-Base interactions energy: -131.673 where: short stacking energy: -113.081 Base-Backbone interact. energy: -0.032 local terms energy: -112.820638 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -201.802031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.802031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.802031 (E_RNA) where: Base-Base interactions energy: -98.842 where: short stacking energy: -92.462 Base-Backbone interact. energy: -0.440 local terms energy: -102.520318 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -214.499400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.499400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.499400 (E_RNA) where: Base-Base interactions energy: -112.842 where: short stacking energy: -112.842 Base-Backbone interact. energy: -0.057 local terms energy: -101.599802 where: bonds (distance) C4'-P energy: -11.798 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -24.524 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: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -187.379259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.379259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.379259 (E_RNA) where: Base-Base interactions energy: -90.991 where: short stacking energy: -89.373 Base-Backbone interact. energy: -0.027 local terms energy: -96.360891 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -172.759309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.759309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.759309 (E_RNA) where: Base-Base interactions energy: -70.367 where: short stacking energy: -70.367 Base-Backbone interact. energy: -0.124 local terms energy: -102.267917 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -169.013615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.013615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.013615 (E_RNA) where: Base-Base interactions energy: -84.299 where: short stacking energy: -79.318 Base-Backbone interact. energy: -1.103 local terms energy: -83.611924 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -11.899 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: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -144.655028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.655028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.655028 (E_RNA) where: Base-Base interactions energy: -67.833 where: short stacking energy: -65.895 Base-Backbone interact. energy: -0.533 local terms energy: -76.289430 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -12.205 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: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -121.488516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.488516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.488516 (E_RNA) where: Base-Base interactions energy: -48.379 where: short stacking energy: -43.908 Base-Backbone interact. energy: 0.985 local terms energy: -74.094464 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -122.532212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.532212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.532212 (E_RNA) where: Base-Base interactions energy: -51.326 where: short stacking energy: -50.349 Base-Backbone interact. energy: -0.268 local terms energy: -70.938688 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -5.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -123.014950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.014950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.014950 (E_RNA) where: Base-Base interactions energy: -55.835 where: short stacking energy: -51.550 Base-Backbone interact. energy: -0.827 local terms energy: -66.352919 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -236.707007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.707007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.707007 (E_RNA) where: Base-Base interactions energy: -126.396 where: short stacking energy: -103.240 Base-Backbone interact. energy: -0.003 local terms energy: -110.307879 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -28.185 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: 413 Temperature: 0.950000 Total energy: -235.795749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.795749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.795749 (E_RNA) where: Base-Base interactions energy: -121.405 where: short stacking energy: -119.861 Base-Backbone interact. energy: -0.030 local terms energy: -114.361053 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -196.743497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.743497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.743497 (E_RNA) where: Base-Base interactions energy: -91.084 where: short stacking energy: -84.819 Base-Backbone interact. energy: -0.080 local terms energy: -105.578684 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -20.304 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: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -177.947857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.947857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.947857 (E_RNA) where: Base-Base interactions energy: -82.186 where: short stacking energy: -82.186 Base-Backbone interact. energy: -0.179 local terms energy: -95.583201 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -168.236205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.236205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.236205 (E_RNA) where: Base-Base interactions energy: -77.955 where: short stacking energy: -73.751 Base-Backbone interact. energy: -1.090 local terms energy: -89.191284 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -13.156 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: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -152.006117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.006117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.006117 (E_RNA) where: Base-Base interactions energy: -60.864 where: short stacking energy: -58.650 Base-Backbone interact. energy: -0.895 local terms energy: -90.247910 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -11.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -159.438012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.438012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.438012 (E_RNA) where: Base-Base interactions energy: -72.191 where: short stacking energy: -69.904 Base-Backbone interact. energy: -0.167 local terms energy: -87.079618 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -12.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -136.723907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.723907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.723907 (E_RNA) where: Base-Base interactions energy: -64.077 where: short stacking energy: -62.720 Base-Backbone interact. energy: -0.145 local terms energy: -72.502386 where: bonds (distance) C4'-P energy: -12.325 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -138.202414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.202414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.202414 (E_RNA) where: Base-Base interactions energy: -65.531 where: short stacking energy: -65.531 Base-Backbone interact. energy: -0.483 local terms energy: -72.187958 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -8.434 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: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -119.451055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.451055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.451055 (E_RNA) where: Base-Base interactions energy: -43.107 where: short stacking energy: -43.107 Base-Backbone interact. energy: -0.902 local terms energy: -75.441112 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -242.378039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.378039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.378039 (E_RNA) where: Base-Base interactions energy: -123.800 where: short stacking energy: -112.006 Base-Backbone interact. energy: -0.618 local terms energy: -117.959974 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -214.079489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.079489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.079489 (E_RNA) where: Base-Base interactions energy: -109.580 where: short stacking energy: -107.297 Base-Backbone interact. energy: 1.066 local terms energy: -105.565403 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -183.870589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.870589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.870589 (E_RNA) where: Base-Base interactions energy: -80.107 where: short stacking energy: -80.107 Base-Backbone interact. energy: 0.093 local terms energy: -103.856221 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -189.313366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.313366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.313366 (E_RNA) where: Base-Base interactions energy: -90.641 where: short stacking energy: -90.641 Base-Backbone interact. energy: -0.046 local terms energy: -98.626125 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -14.739 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: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -175.724465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.724465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.724465 (E_RNA) where: Base-Base interactions energy: -90.131 where: short stacking energy: -85.246 Base-Backbone interact. energy: -0.210 local terms energy: -85.384078 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -11.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -162.654371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.654371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.654371 (E_RNA) where: Base-Base interactions energy: -72.536 where: short stacking energy: -71.630 Base-Backbone interact. energy: -0.233 local terms energy: -89.884723 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -16.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -161.480280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.480280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.480280 (E_RNA) where: Base-Base interactions energy: -73.129 where: short stacking energy: -73.129 Base-Backbone interact. energy: -0.376 local terms energy: -87.975652 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -13.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -145.750081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.750081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.750081 (E_RNA) where: Base-Base interactions energy: -74.771 where: short stacking energy: -70.720 Base-Backbone interact. energy: -0.136 local terms energy: -70.843204 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -10.508 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -135.290232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.290232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.290232 (E_RNA) where: Base-Base interactions energy: -56.308 where: short stacking energy: -55.477 Base-Backbone interact. energy: 1.155 local terms energy: -80.137969 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -3.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -110.337997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.337997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.337997 (E_RNA) where: Base-Base interactions energy: -43.069 where: short stacking energy: -43.069 Base-Backbone interact. energy: 0.359 local terms energy: -67.628595 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -1.796 tors. eta vs tors. theta energy: -6.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -238.283058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.283058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.283058 (E_RNA) where: Base-Base interactions energy: -123.844 where: short stacking energy: -114.926 Base-Backbone interact. energy: 0.508 local terms energy: -114.947045 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -218.386238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.386238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.386238 (E_RNA) where: Base-Base interactions energy: -106.562 where: short stacking energy: -101.253 Base-Backbone interact. energy: -0.289 local terms energy: -111.535064 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -216.923605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.923605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.923605 (E_RNA) where: Base-Base interactions energy: -105.453 where: short stacking energy: -105.453 Base-Backbone interact. energy: -0.263 local terms energy: -111.207442 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -25.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -184.408357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.408357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.408357 (E_RNA) where: Base-Base interactions energy: -92.589 where: short stacking energy: -92.322 Base-Backbone interact. energy: 0.744 local terms energy: -92.562757 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -186.499041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.499041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.499041 (E_RNA) where: Base-Base interactions energy: -90.807 where: short stacking energy: -90.807 Base-Backbone interact. energy: -0.048 local terms energy: -95.644333 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -15.408 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: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -144.594821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.594821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.594821 (E_RNA) where: Base-Base interactions energy: -63.450 where: short stacking energy: -59.783 Base-Backbone interact. energy: -0.980 local terms energy: -80.164496 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -1.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -140.311275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.311275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.311275 (E_RNA) where: Base-Base interactions energy: -54.068 where: short stacking energy: -54.068 Base-Backbone interact. energy: -0.143 local terms energy: -86.099769 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -13.298 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: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -122.251125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.251125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.251125 (E_RNA) where: Base-Base interactions energy: -51.568 where: short stacking energy: -51.461 Base-Backbone interact. energy: -0.435 local terms energy: -70.248103 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -4.534 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: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -125.925910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.925910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.925910 (E_RNA) where: Base-Base interactions energy: -53.069 where: short stacking energy: -53.069 Base-Backbone interact. energy: 0.773 local terms energy: -73.629867 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -8.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -110.541962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.541962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.541962 (E_RNA) where: Base-Base interactions energy: -39.144 where: short stacking energy: -37.698 Base-Backbone interact. energy: -0.580 local terms energy: -70.818465 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -15.399 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: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -247.238161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.238161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.238161 (E_RNA) where: Base-Base interactions energy: -137.979 where: short stacking energy: -124.584 Base-Backbone interact. energy: -0.319 local terms energy: -108.939491 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -207.914600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.914600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.914600 (E_RNA) where: Base-Base interactions energy: -112.555 where: short stacking energy: -111.746 Base-Backbone interact. energy: -0.138 local terms energy: -95.221365 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -200.560637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.560637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.560637 (E_RNA) where: Base-Base interactions energy: -97.892 where: short stacking energy: -97.189 Base-Backbone interact. energy: -0.379 local terms energy: -102.288987 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -191.162729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.162729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.162729 (E_RNA) where: Base-Base interactions energy: -86.370 where: short stacking energy: -86.370 Base-Backbone interact. energy: -0.034 local terms energy: -104.758337 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -20.936 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: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -172.851236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.851236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.851236 (E_RNA) where: Base-Base interactions energy: -85.061 where: short stacking energy: -85.061 Base-Backbone interact. energy: -0.079 local terms energy: -87.711254 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -16.393 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: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -152.002648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.002648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.002648 (E_RNA) where: Base-Base interactions energy: -72.839 where: short stacking energy: -72.111 Base-Backbone interact. energy: -0.226 local terms energy: -78.937503 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -11.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -155.135360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.135360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.135360 (E_RNA) where: Base-Base interactions energy: -72.565 where: short stacking energy: -71.404 Base-Backbone interact. energy: -0.957 local terms energy: -81.613581 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -6.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -136.000055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.000055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.000055 (E_RNA) where: Base-Base interactions energy: -63.861 where: short stacking energy: -62.424 Base-Backbone interact. energy: 0.189 local terms energy: -72.327965 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -119.132855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.132855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.132855 (E_RNA) where: Base-Base interactions energy: -47.121 where: short stacking energy: -46.647 Base-Backbone interact. energy: -0.460 local terms energy: -71.551042 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -0.061 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: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -113.895194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.895194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.895194 (E_RNA) where: Base-Base interactions energy: -43.889 where: short stacking energy: -42.267 Base-Backbone interact. energy: -0.131 local terms energy: -69.876007 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -3.865 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: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -246.813627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.813627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.813627 (E_RNA) where: Base-Base interactions energy: -129.560 where: short stacking energy: -116.697 Base-Backbone interact. energy: -0.023 local terms energy: -117.231060 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -192.886398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.886398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.886398 (E_RNA) where: Base-Base interactions energy: -95.968 where: short stacking energy: -93.062 Base-Backbone interact. energy: -0.045 local terms energy: -96.872931 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -15.988 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: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -190.603924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.603924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.603924 (E_RNA) where: Base-Base interactions energy: -100.364 where: short stacking energy: -98.204 Base-Backbone interact. energy: -0.006 local terms energy: -90.233872 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -14.762 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: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -192.252525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.252525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.252525 (E_RNA) where: Base-Base interactions energy: -93.111 where: short stacking energy: -93.111 Base-Backbone interact. energy: -0.032 local terms energy: -99.109098 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -179.369566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.369566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.369566 (E_RNA) where: Base-Base interactions energy: -89.790 where: short stacking energy: -68.235 Base-Backbone interact. energy: -0.478 local terms energy: -89.101941 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -13.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -161.489518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.489518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.489518 (E_RNA) where: Base-Base interactions energy: -66.624 where: short stacking energy: -67.476 Base-Backbone interact. energy: -0.031 local terms energy: -94.834658 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -13.837 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: 417 Temperature: 1.200000 Total energy: -144.223591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.223591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.223591 (E_RNA) where: Base-Base interactions energy: -75.920 where: short stacking energy: -71.326 Base-Backbone interact. energy: -0.492 local terms energy: -67.811946 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -5.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -124.115070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.115070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.115070 (E_RNA) where: Base-Base interactions energy: -47.271 where: short stacking energy: -46.041 Base-Backbone interact. energy: -0.114 local terms energy: -76.730565 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -7.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -122.174638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.174638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.174638 (E_RNA) where: Base-Base interactions energy: -54.797 where: short stacking energy: -54.797 Base-Backbone interact. energy: 0.710 local terms energy: -68.087779 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -10.692 flat angles P-C4'-P energy: -15.179 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: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -111.301842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.301842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.301842 (E_RNA) where: Base-Base interactions energy: -45.456 where: short stacking energy: -42.135 Base-Backbone interact. energy: -0.266 local terms energy: -65.579975 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -8.847 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: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -258.157525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.157525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.157525 (E_RNA) where: Base-Base interactions energy: -139.997 where: short stacking energy: -124.245 Base-Backbone interact. energy: -1.120 local terms energy: -117.040870 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -199.663986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.663986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.663986 (E_RNA) where: Base-Base interactions energy: -90.891 where: short stacking energy: -90.891 Base-Backbone interact. energy: -1.020 local terms energy: -107.752630 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -211.756610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.756610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.756610 (E_RNA) where: Base-Base interactions energy: -101.929 where: short stacking energy: -101.929 Base-Backbone interact. energy: -0.089 local terms energy: -109.738635 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -203.779699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.779699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.779699 (E_RNA) where: Base-Base interactions energy: -100.180 where: short stacking energy: -100.082 Base-Backbone interact. energy: -0.079 local terms energy: -103.520861 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -173.064350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.064350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.064350 (E_RNA) where: Base-Base interactions energy: -81.466 where: short stacking energy: -80.586 Base-Backbone interact. energy: -0.731 local terms energy: -90.866496 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -10.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -166.872985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.872985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.872985 (E_RNA) where: Base-Base interactions energy: -82.498 where: short stacking energy: -82.498 Base-Backbone interact. energy: 0.264 local terms energy: -84.638451 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -15.177 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: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -154.849580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.849580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.849580 (E_RNA) where: Base-Base interactions energy: -65.900 where: short stacking energy: -65.900 Base-Backbone interact. energy: -0.214 local terms energy: -88.735596 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -12.315 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: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -144.102518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.102518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.102518 (E_RNA) where: Base-Base interactions energy: -61.072 where: short stacking energy: -61.072 Base-Backbone interact. energy: -0.663 local terms energy: -82.367352 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -136.861802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.861802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.861802 (E_RNA) where: Base-Base interactions energy: -67.575 where: short stacking energy: -67.575 Base-Backbone interact. energy: -0.046 local terms energy: -69.240388 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -9.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -122.716237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.716237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.716237 (E_RNA) where: Base-Base interactions energy: -57.298 where: short stacking energy: -57.298 Base-Backbone interact. energy: 2.036 local terms energy: -67.454620 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -9.644 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -7.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -260.481120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.481120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.481120 (E_RNA) where: Base-Base interactions energy: -142.180 where: short stacking energy: -122.804 Base-Backbone interact. energy: -0.340 local terms energy: -117.961229 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -32.612 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: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -234.382222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.382222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.382222 (E_RNA) where: Base-Base interactions energy: -123.550 where: short stacking energy: -123.550 Base-Backbone interact. energy: -0.001 local terms energy: -110.831871 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -207.075188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.075188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.075188 (E_RNA) where: Base-Base interactions energy: -104.093 where: short stacking energy: -101.003 Base-Backbone interact. energy: -0.082 local terms energy: -102.900171 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -186.181438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.181438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.181438 (E_RNA) where: Base-Base interactions energy: -96.404 where: short stacking energy: -83.246 Base-Backbone interact. energy: 0.093 local terms energy: -89.870065 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -18.377 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: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -173.000864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.000864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.000864 (E_RNA) where: Base-Base interactions energy: -85.530 where: short stacking energy: -83.318 Base-Backbone interact. energy: -0.094 local terms energy: -87.377313 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -16.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -171.339594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.339594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.339594 (E_RNA) where: Base-Base interactions energy: -80.903 where: short stacking energy: -64.814 Base-Backbone interact. energy: -0.255 local terms energy: -90.181714 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -8.724 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: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -133.973313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.973313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.973313 (E_RNA) where: Base-Base interactions energy: -58.272 where: short stacking energy: -58.272 Base-Backbone interact. energy: -0.088 local terms energy: -75.612749 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -13.511 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: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -134.043267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.043267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.043267 (E_RNA) where: Base-Base interactions energy: -62.754 where: short stacking energy: -64.354 Base-Backbone interact. energy: -0.094 local terms energy: -71.195323 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -4.709 tors. eta vs tors. theta energy: -12.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -129.730787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.730787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.730787 (E_RNA) where: Base-Base interactions energy: -58.080 where: short stacking energy: -58.080 Base-Backbone interact. energy: 0.135 local terms energy: -71.785849 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -117.100004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.100004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.100004 (E_RNA) where: Base-Base interactions energy: -56.845 where: short stacking energy: -54.409 Base-Backbone interact. energy: -0.338 local terms energy: -59.916599 where: bonds (distance) C4'-P energy: -9.206 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -5.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -252.236860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.236860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.236860 (E_RNA) where: Base-Base interactions energy: -136.029 where: short stacking energy: -128.487 Base-Backbone interact. energy: 1.041 local terms energy: -117.249319 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -212.471533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.471533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.471533 (E_RNA) where: Base-Base interactions energy: -111.629 where: short stacking energy: -111.629 Base-Backbone interact. energy: -0.024 local terms energy: -100.819343 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -189.306638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.306638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.306638 (E_RNA) where: Base-Base interactions energy: -89.986 where: short stacking energy: -88.885 Base-Backbone interact. energy: 1.404 local terms energy: -100.725248 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -21.828 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: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -177.306865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.306865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.306865 (E_RNA) where: Base-Base interactions energy: -75.912 where: short stacking energy: -75.315 Base-Backbone interact. energy: -0.459 local terms energy: -100.935604 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -176.421166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.421166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.421166 (E_RNA) where: Base-Base interactions energy: -91.369 where: short stacking energy: -91.197 Base-Backbone interact. energy: -0.247 local terms energy: -84.804966 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -10.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -164.568749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.568749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.568749 (E_RNA) where: Base-Base interactions energy: -76.335 where: short stacking energy: -76.335 Base-Backbone interact. energy: -0.019 local terms energy: -88.214367 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -148.626214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.626214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.626214 (E_RNA) where: Base-Base interactions energy: -62.311 where: short stacking energy: -62.311 Base-Backbone interact. energy: -0.247 local terms energy: -86.068313 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -9.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -145.672416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.672416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.672416 (E_RNA) where: Base-Base interactions energy: -60.421 where: short stacking energy: -59.898 Base-Backbone interact. energy: -0.281 local terms energy: -84.970051 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -12.669 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: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -140.220800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.220800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.220800 (E_RNA) where: Base-Base interactions energy: -58.391 where: short stacking energy: -57.775 Base-Backbone interact. energy: -1.231 local terms energy: -80.599468 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -124.284797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.284797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.284797 (E_RNA) where: Base-Base interactions energy: -58.118 where: short stacking energy: -57.690 Base-Backbone interact. energy: -0.729 local terms energy: -65.437826 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -254.927618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.927618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.927618 (E_RNA) where: Base-Base interactions energy: -135.164 where: short stacking energy: -112.849 Base-Backbone interact. energy: -0.676 local terms energy: -119.088216 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -208.598092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.598092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.598092 (E_RNA) where: Base-Base interactions energy: -100.263 where: short stacking energy: -100.263 Base-Backbone interact. energy: -0.095 local terms energy: -108.239958 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -187.555600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.555600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.555600 (E_RNA) where: Base-Base interactions energy: -92.169 where: short stacking energy: -92.169 Base-Backbone interact. energy: -0.171 local terms energy: -95.215480 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -19.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -196.418027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.418027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.418027 (E_RNA) where: Base-Base interactions energy: -93.851 where: short stacking energy: -86.474 Base-Backbone interact. energy: 0.957 local terms energy: -103.523847 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -22.431 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: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -163.394225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.394225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.394225 (E_RNA) where: Base-Base interactions energy: -69.604 where: short stacking energy: -68.568 Base-Backbone interact. energy: -0.002 local terms energy: -93.788022 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -10.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -166.043360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.043360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.043360 (E_RNA) where: Base-Base interactions energy: -77.349 where: short stacking energy: -77.349 Base-Backbone interact. energy: -0.072 local terms energy: -88.622024 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -18.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -153.502520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.502520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.502520 (E_RNA) where: Base-Base interactions energy: -68.211 where: short stacking energy: -59.633 Base-Backbone interact. energy: -0.288 local terms energy: -85.003150 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -13.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -133.542530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.542530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.542530 (E_RNA) where: Base-Base interactions energy: -53.968 where: short stacking energy: -53.673 Base-Backbone interact. energy: -0.023 local terms energy: -79.551306 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -133.358327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.358327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.358327 (E_RNA) where: Base-Base interactions energy: -59.843 where: short stacking energy: -59.786 Base-Backbone interact. energy: -0.258 local terms energy: -73.256877 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -10.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -131.381992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.381992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.381992 (E_RNA) where: Base-Base interactions energy: -63.337 where: short stacking energy: -62.887 Base-Backbone interact. energy: -0.350 local terms energy: -67.695500 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -16.494 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: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -224.301618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.301618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.301618 (E_RNA) where: Base-Base interactions energy: -112.556 where: short stacking energy: -112.556 Base-Backbone interact. energy: -0.346 local terms energy: -111.399973 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -224.838915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.838915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.838915 (E_RNA) where: Base-Base interactions energy: -119.549 where: short stacking energy: -104.989 Base-Backbone interact. energy: -1.421 local terms energy: -103.868438 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -203.170646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.170646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.170646 (E_RNA) where: Base-Base interactions energy: -106.784 where: short stacking energy: -95.325 Base-Backbone interact. energy: -0.192 local terms energy: -96.194943 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -19.723 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: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -194.696133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.696133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.696133 (E_RNA) where: Base-Base interactions energy: -90.006 where: short stacking energy: -90.006 Base-Backbone interact. energy: -0.039 local terms energy: -104.650606 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -18.238 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: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -167.457242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.457242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.457242 (E_RNA) where: Base-Base interactions energy: -76.242 where: short stacking energy: -76.242 Base-Backbone interact. energy: -0.542 local terms energy: -90.673556 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -15.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -156.494583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.494583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.494583 (E_RNA) where: Base-Base interactions energy: -68.827 where: short stacking energy: -68.827 Base-Backbone interact. energy: -0.164 local terms energy: -87.503123 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -8.242 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: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -142.105169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.105169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.105169 (E_RNA) where: Base-Base interactions energy: -69.128 where: short stacking energy: -62.235 Base-Backbone interact. energy: 2.731 local terms energy: -75.708148 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -10.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -129.610464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.610464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.610464 (E_RNA) where: Base-Base interactions energy: -53.335 where: short stacking energy: -50.573 Base-Backbone interact. energy: -0.218 local terms energy: -76.057555 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -126.577024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.577024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.577024 (E_RNA) where: Base-Base interactions energy: -50.874 where: short stacking energy: -50.157 Base-Backbone interact. energy: -0.330 local terms energy: -75.373585 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -6.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -115.451355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.451355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.451355 (E_RNA) where: Base-Base interactions energy: -42.598 where: short stacking energy: -42.214 Base-Backbone interact. energy: -1.338 local terms energy: -71.515379 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -216.303197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.303197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.303197 (E_RNA) where: Base-Base interactions energy: -111.869 where: short stacking energy: -106.558 Base-Backbone interact. energy: -0.023 local terms energy: -104.411090 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -224.335440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.335440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.335440 (E_RNA) where: Base-Base interactions energy: -107.955 where: short stacking energy: -97.657 Base-Backbone interact. energy: -0.415 local terms energy: -115.965049 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -224.854738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.854738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.854738 (E_RNA) where: Base-Base interactions energy: -121.711 where: short stacking energy: -111.524 Base-Backbone interact. energy: -0.472 local terms energy: -102.672299 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -183.060789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.060789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.060789 (E_RNA) where: Base-Base interactions energy: -92.839 where: short stacking energy: -91.288 Base-Backbone interact. energy: 0.033 local terms energy: -90.254944 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -17.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -159.958293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.958293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.958293 (E_RNA) where: Base-Base interactions energy: -77.385 where: short stacking energy: -77.307 Base-Backbone interact. energy: -0.277 local terms energy: -82.296611 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -10.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -163.217211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.217211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.217211 (E_RNA) where: Base-Base interactions energy: -70.874 where: short stacking energy: -69.900 Base-Backbone interact. energy: 0.063 local terms energy: -92.406559 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -10.307 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: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -137.847927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.847927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.847927 (E_RNA) where: Base-Base interactions energy: -55.107 where: short stacking energy: -55.107 Base-Backbone interact. energy: -0.241 local terms energy: -82.499714 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -10.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -136.177626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.177626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.177626 (E_RNA) where: Base-Base interactions energy: -64.632 where: short stacking energy: -65.676 Base-Backbone interact. energy: -0.145 local terms energy: -71.399772 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -13.516 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: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -123.416097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.416097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.416097 (E_RNA) where: Base-Base interactions energy: -51.926 where: short stacking energy: -51.926 Base-Backbone interact. energy: 2.571 local terms energy: -74.060972 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -5.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -108.060727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.060727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.060727 (E_RNA) where: Base-Base interactions energy: -42.574 where: short stacking energy: -42.674 Base-Backbone interact. energy: -0.681 local terms energy: -64.805588 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -227.982349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.982349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.982349 (E_RNA) where: Base-Base interactions energy: -114.400 where: short stacking energy: -111.773 Base-Backbone interact. energy: -0.009 local terms energy: -113.573396 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -186.606039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.606039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.606039 (E_RNA) where: Base-Base interactions energy: -85.078 where: short stacking energy: -85.078 Base-Backbone interact. energy: -0.242 local terms energy: -101.285921 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -200.425306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.425306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.425306 (E_RNA) where: Base-Base interactions energy: -99.813 where: short stacking energy: -95.455 Base-Backbone interact. energy: -0.017 local terms energy: -100.595011 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -178.999268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.999268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.999268 (E_RNA) where: Base-Base interactions energy: -83.321 where: short stacking energy: -82.385 Base-Backbone interact. energy: -0.009 local terms energy: -95.669437 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -16.537 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: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -170.425402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.425402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.425402 (E_RNA) where: Base-Base interactions energy: -84.914 where: short stacking energy: -84.914 Base-Backbone interact. energy: 3.659 local terms energy: -89.169868 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -16.432 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: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -147.662819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.662819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.662819 (E_RNA) where: Base-Base interactions energy: -64.110 where: short stacking energy: -62.164 Base-Backbone interact. energy: -2.007 local terms energy: -81.545753 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -8.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -152.755798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.755798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.755798 (E_RNA) where: Base-Base interactions energy: -60.754 where: short stacking energy: -53.531 Base-Backbone interact. energy: -0.430 local terms energy: -91.572566 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -13.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -136.337133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.337133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.337133 (E_RNA) where: Base-Base interactions energy: -59.552 where: short stacking energy: -58.073 Base-Backbone interact. energy: 1.094 local terms energy: -77.878656 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -8.874 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: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -120.864182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.864182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.864182 (E_RNA) where: Base-Base interactions energy: -46.120 where: short stacking energy: -47.220 Base-Backbone interact. energy: -0.125 local terms energy: -74.619210 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -2.723 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: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -108.901920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.901920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.901920 (E_RNA) where: Base-Base interactions energy: -36.351 where: short stacking energy: -31.560 Base-Backbone interact. energy: 0.017 local terms energy: -72.567089 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -241.733157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.733157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.733157 (E_RNA) where: Base-Base interactions energy: -125.148 where: short stacking energy: -122.099 Base-Backbone interact. energy: -0.200 local terms energy: -116.385770 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -30.046 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: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -217.967846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.967846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.967846 (E_RNA) where: Base-Base interactions energy: -115.483 where: short stacking energy: -115.483 Base-Backbone interact. energy: -0.011 local terms energy: -102.473769 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -30.656 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: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -199.041512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.041512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.041512 (E_RNA) where: Base-Base interactions energy: -93.529 where: short stacking energy: -93.529 Base-Backbone interact. energy: -0.131 local terms energy: -105.381720 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -177.865752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.865752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.865752 (E_RNA) where: Base-Base interactions energy: -84.290 where: short stacking energy: -83.576 Base-Backbone interact. energy: -0.465 local terms energy: -93.110933 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -166.522900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.522900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.522900 (E_RNA) where: Base-Base interactions energy: -78.012 where: short stacking energy: -78.012 Base-Backbone interact. energy: 0.579 local terms energy: -89.089498 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -12.246 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: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -162.295681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.295681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.295681 (E_RNA) where: Base-Base interactions energy: -79.326 where: short stacking energy: -78.901 Base-Backbone interact. energy: -0.576 local terms energy: -82.393483 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -14.294 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: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -155.820730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.820730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.820730 (E_RNA) where: Base-Base interactions energy: -69.408 where: short stacking energy: -63.772 Base-Backbone interact. energy: -0.058 local terms energy: -86.354871 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -14.926 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: 425 Temperature: 1.250000 Total energy: -145.594797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.594797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.594797 (E_RNA) where: Base-Base interactions energy: -67.189 where: short stacking energy: -66.224 Base-Backbone interact. energy: 0.437 local terms energy: -78.842534 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -6.868 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: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -125.540527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.540527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.540527 (E_RNA) where: Base-Base interactions energy: -49.235 where: short stacking energy: -46.781 Base-Backbone interact. energy: -0.092 local terms energy: -76.213814 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -6.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -112.782184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.782184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.782184 (E_RNA) where: Base-Base interactions energy: -46.162 where: short stacking energy: -45.246 Base-Backbone interact. energy: -0.180 local terms energy: -66.439951 where: bonds (distance) C4'-P energy: -10.546 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -3.695 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: 426 Temperature: 0.900000 Total energy: -234.971971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.971971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.971971 (E_RNA) where: Base-Base interactions energy: -126.534 where: short stacking energy: -118.093 Base-Backbone interact. energy: -0.776 local terms energy: -107.662074 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -221.613006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.613006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.613006 (E_RNA) where: Base-Base interactions energy: -114.271 where: short stacking energy: -103.382 Base-Backbone interact. energy: -0.575 local terms energy: -106.766801 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -24.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -198.722330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.722330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.722330 (E_RNA) where: Base-Base interactions energy: -100.531 where: short stacking energy: -98.122 Base-Backbone interact. energy: -0.226 local terms energy: -97.965317 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -21.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -176.335482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.335482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.335482 (E_RNA) where: Base-Base interactions energy: -81.234 where: short stacking energy: -81.234 Base-Backbone interact. energy: -0.078 local terms energy: -95.023961 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -17.670 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: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -187.852907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.852907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.852907 (E_RNA) where: Base-Base interactions energy: -98.400 where: short stacking energy: -80.957 Base-Backbone interact. energy: -0.726 local terms energy: -88.727294 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -15.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -173.571984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.571984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.571984 (E_RNA) where: Base-Base interactions energy: -84.028 where: short stacking energy: -83.130 Base-Backbone interact. energy: -0.011 local terms energy: -89.532876 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -146.685995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.685995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.685995 (E_RNA) where: Base-Base interactions energy: -64.970 where: short stacking energy: -62.926 Base-Backbone interact. energy: -1.374 local terms energy: -80.342031 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -7.915 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: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -156.593243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.593243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.593243 (E_RNA) where: Base-Base interactions energy: -69.509 where: short stacking energy: -64.115 Base-Backbone interact. energy: -0.648 local terms energy: -86.436493 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -136.018837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.018837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.018837 (E_RNA) where: Base-Base interactions energy: -56.936 where: short stacking energy: -49.698 Base-Backbone interact. energy: -2.018 local terms energy: -77.065222 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -5.275 tors. eta vs tors. theta energy: -13.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -115.452464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.452464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.452464 (E_RNA) where: Base-Base interactions energy: -40.431 where: short stacking energy: -40.431 Base-Backbone interact. energy: -0.811 local terms energy: -74.210819 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -11.821 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: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -230.531396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.531396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.531396 (E_RNA) where: Base-Base interactions energy: -114.437 where: short stacking energy: -109.532 Base-Backbone interact. energy: -0.343 local terms energy: -115.752128 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -30.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -232.694186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.694186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.694186 (E_RNA) where: Base-Base interactions energy: -120.333 where: short stacking energy: -114.916 Base-Backbone interact. energy: -0.757 local terms energy: -111.604493 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -184.395383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.395383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.395383 (E_RNA) where: Base-Base interactions energy: -87.768 where: short stacking energy: -87.768 Base-Backbone interact. energy: -0.093 local terms energy: -96.534805 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -15.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -190.604273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.604273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.604273 (E_RNA) where: Base-Base interactions energy: -95.091 where: short stacking energy: -80.712 Base-Backbone interact. energy: -0.733 local terms energy: -94.779898 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -192.824563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.824563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.824563 (E_RNA) where: Base-Base interactions energy: -98.554 where: short stacking energy: -95.115 Base-Backbone interact. energy: -0.099 local terms energy: -94.171877 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -19.118 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: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -167.643475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.643475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.643475 (E_RNA) where: Base-Base interactions energy: -79.753 where: short stacking energy: -75.393 Base-Backbone interact. energy: 0.325 local terms energy: -88.215367 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -167.722175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.722175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.722175 (E_RNA) where: Base-Base interactions energy: -71.247 where: short stacking energy: -69.455 Base-Backbone interact. energy: 0.248 local terms energy: -96.723369 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -18.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -140.834669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.834669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.834669 (E_RNA) where: Base-Base interactions energy: -69.259 where: short stacking energy: -59.746 Base-Backbone interact. energy: 1.610 local terms energy: -73.186178 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -128.899861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.899861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.899861 (E_RNA) where: Base-Base interactions energy: -51.165 where: short stacking energy: -51.865 Base-Backbone interact. energy: -0.513 local terms energy: -77.221563 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -5.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -147.618162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.618162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.618162 (E_RNA) where: Base-Base interactions energy: -67.724 where: short stacking energy: -66.483 Base-Backbone interact. energy: -0.030 local terms energy: -79.863945 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -15.530 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: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -214.359088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.359088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.359088 (E_RNA) where: Base-Base interactions energy: -111.152 where: short stacking energy: -104.840 Base-Backbone interact. energy: -0.169 local terms energy: -103.038665 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -16.812 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: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -211.931795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.931795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.931795 (E_RNA) where: Base-Base interactions energy: -98.822 where: short stacking energy: -94.134 Base-Backbone interact. energy: -0.162 local terms energy: -112.947608 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -199.743155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.743155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.743155 (E_RNA) where: Base-Base interactions energy: -100.775 where: short stacking energy: -100.775 Base-Backbone interact. energy: -0.043 local terms energy: -98.924774 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -195.254430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.254430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.254430 (E_RNA) where: Base-Base interactions energy: -94.805 where: short stacking energy: -93.969 Base-Backbone interact. energy: -0.141 local terms energy: -100.308660 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -157.561703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.561703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.561703 (E_RNA) where: Base-Base interactions energy: -79.955 where: short stacking energy: -79.955 Base-Backbone interact. energy: 3.050 local terms energy: -80.656686 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -9.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -161.550756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.550756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.550756 (E_RNA) where: Base-Base interactions energy: -76.645 where: short stacking energy: -74.467 Base-Backbone interact. energy: -0.321 local terms energy: -84.585022 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -11.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -163.494418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.494418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.494418 (E_RNA) where: Base-Base interactions energy: -79.479 where: short stacking energy: -75.072 Base-Backbone interact. energy: -0.415 local terms energy: -83.600113 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -10.099 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: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -150.672411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.672411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.672411 (E_RNA) where: Base-Base interactions energy: -70.145 where: short stacking energy: -64.845 Base-Backbone interact. energy: -0.394 local terms energy: -80.132687 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -10.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -144.094774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.094774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.094774 (E_RNA) where: Base-Base interactions energy: -66.523 where: short stacking energy: -66.523 Base-Backbone interact. energy: -0.217 local terms energy: -77.355235 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -6.941 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: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -124.466905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.466905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.466905 (E_RNA) where: Base-Base interactions energy: -52.400 where: short stacking energy: -51.429 Base-Backbone interact. energy: -0.117 local terms energy: -71.949949 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -5.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -229.402432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.402432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.402432 (E_RNA) where: Base-Base interactions energy: -121.171 where: short stacking energy: -111.963 Base-Backbone interact. energy: -0.401 local terms energy: -107.830222 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -221.194312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.194312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.194312 (E_RNA) where: Base-Base interactions energy: -108.744 where: short stacking energy: -108.691 Base-Backbone interact. energy: -0.009 local terms energy: -112.441439 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -209.352122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.352122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.352122 (E_RNA) where: Base-Base interactions energy: -105.622 where: short stacking energy: -105.622 Base-Backbone interact. energy: -0.061 local terms energy: -103.669046 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -26.322 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: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -184.677959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.677959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.677959 (E_RNA) where: Base-Base interactions energy: -90.552 where: short stacking energy: -89.298 Base-Backbone interact. energy: -0.223 local terms energy: -93.902666 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -14.554 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: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -173.443644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.443644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.443644 (E_RNA) where: Base-Base interactions energy: -83.399 where: short stacking energy: -83.399 Base-Backbone interact. energy: -0.010 local terms energy: -90.035165 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -14.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -181.117139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.117139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.117139 (E_RNA) where: Base-Base interactions energy: -81.991 where: short stacking energy: -80.129 Base-Backbone interact. energy: -0.525 local terms energy: -98.601183 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -148.939736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.939736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.939736 (E_RNA) where: Base-Base interactions energy: -72.730 where: short stacking energy: -72.730 Base-Backbone interact. energy: 1.742 local terms energy: -77.952002 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -13.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -134.858222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.858222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.858222 (E_RNA) where: Base-Base interactions energy: -62.839 where: short stacking energy: -62.839 Base-Backbone interact. energy: 0.021 local terms energy: -72.040137 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -8.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -134.170618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.170618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.170618 (E_RNA) where: Base-Base interactions energy: -66.299 where: short stacking energy: -64.809 Base-Backbone interact. energy: -0.156 local terms energy: -67.716296 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -117.145712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.145712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.145712 (E_RNA) where: Base-Base interactions energy: -52.783 where: short stacking energy: -49.421 Base-Backbone interact. energy: -0.161 local terms energy: -64.201515 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -7.379 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -233.946609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.946609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.946609 (E_RNA) where: Base-Base interactions energy: -122.267 where: short stacking energy: -119.442 Base-Backbone interact. energy: -0.129 local terms energy: -111.550741 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -219.941888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.941888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.941888 (E_RNA) where: Base-Base interactions energy: -111.902 where: short stacking energy: -108.949 Base-Backbone interact. energy: -0.667 local terms energy: -107.372569 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -198.542124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.542124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.542124 (E_RNA) where: Base-Base interactions energy: -92.779 where: short stacking energy: -92.779 Base-Backbone interact. energy: 0.289 local terms energy: -106.052086 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -16.477 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: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -193.417286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.417286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.417286 (E_RNA) where: Base-Base interactions energy: -96.276 where: short stacking energy: -92.775 Base-Backbone interact. energy: -0.505 local terms energy: -96.636587 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -21.579 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: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -188.680360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.680360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.680360 (E_RNA) where: Base-Base interactions energy: -98.770 where: short stacking energy: -97.840 Base-Backbone interact. energy: -0.174 local terms energy: -89.736756 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -19.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -150.603902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.603902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.603902 (E_RNA) where: Base-Base interactions energy: -60.197 where: short stacking energy: -57.646 Base-Backbone interact. energy: -0.228 local terms energy: -90.178409 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -10.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -164.868100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.868100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.868100 (E_RNA) where: Base-Base interactions energy: -79.448 where: short stacking energy: -79.127 Base-Backbone interact. energy: -0.494 local terms energy: -84.925913 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -13.213 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: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -147.613101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.613101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.613101 (E_RNA) where: Base-Base interactions energy: -73.244 where: short stacking energy: -66.907 Base-Backbone interact. energy: -0.258 local terms energy: -74.111263 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -8.554 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: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -138.359605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.359605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.359605 (E_RNA) where: Base-Base interactions energy: -53.328 where: short stacking energy: -52.786 Base-Backbone interact. energy: 2.542 local terms energy: -87.573186 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -15.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -103.044422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.044422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.044422 (E_RNA) where: Base-Base interactions energy: -48.267 where: short stacking energy: -45.861 Base-Backbone interact. energy: -1.202 local terms energy: -53.575125 where: bonds (distance) C4'-P energy: -9.667 bonds (distance) P-C4' energy: -11.798 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -3.613 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: 431 Temperature: 0.900000 Total energy: -224.502428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.502428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.502428 (E_RNA) where: Base-Base interactions energy: -120.572 where: short stacking energy: -117.599 Base-Backbone interact. energy: 0.378 local terms energy: -104.308408 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -28.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -228.739229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.739229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.739229 (E_RNA) where: Base-Base interactions energy: -114.179 where: short stacking energy: -104.705 Base-Backbone interact. energy: -0.163 local terms energy: -114.397290 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -220.278751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.278751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.278751 (E_RNA) where: Base-Base interactions energy: -114.223 where: short stacking energy: -107.483 Base-Backbone interact. energy: -2.160 local terms energy: -103.895276 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -174.171498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.171498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.171498 (E_RNA) where: Base-Base interactions energy: -84.623 where: short stacking energy: -77.296 Base-Backbone interact. energy: 1.040 local terms energy: -90.588710 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -16.130 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: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -163.407014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.407014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.407014 (E_RNA) where: Base-Base interactions energy: -78.963 where: short stacking energy: -73.428 Base-Backbone interact. energy: -1.761 local terms energy: -82.682908 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -13.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -156.690640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.690640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.690640 (E_RNA) where: Base-Base interactions energy: -70.441 where: short stacking energy: -70.441 Base-Backbone interact. energy: -0.349 local terms energy: -85.900786 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -11.543 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: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -140.396104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.396104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.396104 (E_RNA) where: Base-Base interactions energy: -68.038 where: short stacking energy: -56.059 Base-Backbone interact. energy: -0.635 local terms energy: -71.723162 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -7.766 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: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -134.566698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.566698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.566698 (E_RNA) where: Base-Base interactions energy: -54.910 where: short stacking energy: -52.428 Base-Backbone interact. energy: -0.203 local terms energy: -79.453747 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -13.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -119.263351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.263351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.263351 (E_RNA) where: Base-Base interactions energy: -46.140 where: short stacking energy: -46.140 Base-Backbone interact. energy: 0.576 local terms energy: -73.699473 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -11.362 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: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -122.388249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.388249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.388249 (E_RNA) where: Base-Base interactions energy: -49.389 where: short stacking energy: -49.389 Base-Backbone interact. energy: 0.093 local terms energy: -73.092551 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -6.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -240.963468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.963468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.963468 (E_RNA) where: Base-Base interactions energy: -127.011 where: short stacking energy: -120.185 Base-Backbone interact. energy: -0.077 local terms energy: -113.874811 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -235.979337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.979337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.979337 (E_RNA) where: Base-Base interactions energy: -121.260 where: short stacking energy: -121.260 Base-Backbone interact. energy: -0.102 local terms energy: -114.616851 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -30.169 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: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -185.334039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.334039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.334039 (E_RNA) where: Base-Base interactions energy: -97.932 where: short stacking energy: -95.163 Base-Backbone interact. energy: -0.597 local terms energy: -86.804890 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -13.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -208.282321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.282321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.282321 (E_RNA) where: Base-Base interactions energy: -104.197 where: short stacking energy: -103.488 Base-Backbone interact. energy: -0.014 local terms energy: -104.071129 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -178.113822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.113822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.113822 (E_RNA) where: Base-Base interactions energy: -82.391 where: short stacking energy: -82.391 Base-Backbone interact. energy: -0.008 local terms energy: -95.714652 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -10.397 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: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -154.940827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.940827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.940827 (E_RNA) where: Base-Base interactions energy: -81.417 where: short stacking energy: -75.983 Base-Backbone interact. energy: -0.768 local terms energy: -72.755634 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -9.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -155.360819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.360819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.360819 (E_RNA) where: Base-Base interactions energy: -76.115 where: short stacking energy: -74.463 Base-Backbone interact. energy: -0.109 local terms energy: -79.137419 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -125.406587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.406587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.406587 (E_RNA) where: Base-Base interactions energy: -51.543 where: short stacking energy: -51.543 Base-Backbone interact. energy: -0.257 local terms energy: -73.606716 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -126.248360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.248360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.248360 (E_RNA) where: Base-Base interactions energy: -50.470 where: short stacking energy: -46.589 Base-Backbone interact. energy: 0.507 local terms energy: -76.286101 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -9.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -136.523792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.523792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.523792 (E_RNA) where: Base-Base interactions energy: -62.375 where: short stacking energy: -62.375 Base-Backbone interact. energy: -0.103 local terms energy: -74.046123 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -10.771 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: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -225.127775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.127775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.127775 (E_RNA) where: Base-Base interactions energy: -120.816 where: short stacking energy: -114.275 Base-Backbone interact. energy: -1.381 local terms energy: -102.931385 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -12.206 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: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -233.800275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.800275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.800275 (E_RNA) where: Base-Base interactions energy: -123.714 where: short stacking energy: -119.183 Base-Backbone interact. energy: -0.773 local terms energy: -109.313642 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -161.699048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.699048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.699048 (E_RNA) where: Base-Base interactions energy: -68.787 where: short stacking energy: -66.824 Base-Backbone interact. energy: -0.866 local terms energy: -92.046716 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -13.588 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: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -184.890304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.890304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.890304 (E_RNA) where: Base-Base interactions energy: -83.189 where: short stacking energy: -80.286 Base-Backbone interact. energy: -0.119 local terms energy: -101.582370 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -19.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -181.550505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.550505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.550505 (E_RNA) where: Base-Base interactions energy: -87.235 where: short stacking energy: -86.062 Base-Backbone interact. energy: -0.138 local terms energy: -94.177894 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -16.899 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: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -156.682029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.682029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.682029 (E_RNA) where: Base-Base interactions energy: -66.263 where: short stacking energy: -66.114 Base-Backbone interact. energy: -0.205 local terms energy: -90.213955 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -9.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -131.004339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.004339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.004339 (E_RNA) where: Base-Base interactions energy: -61.362 where: short stacking energy: -60.041 Base-Backbone interact. energy: -0.411 local terms energy: -69.230813 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -4.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -138.473979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.473979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.473979 (E_RNA) where: Base-Base interactions energy: -64.624 where: short stacking energy: -62.680 Base-Backbone interact. energy: 0.247 local terms energy: -74.097035 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -2.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -126.080532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.080532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.080532 (E_RNA) where: Base-Base interactions energy: -60.049 where: short stacking energy: -52.407 Base-Backbone interact. energy: -0.349 local terms energy: -65.682753 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: -4.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -106.352275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.352275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.352275 (E_RNA) where: Base-Base interactions energy: -44.461 where: short stacking energy: -44.461 Base-Backbone interact. energy: -0.833 local terms energy: -61.058572 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -2.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -234.550670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.550670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.550670 (E_RNA) where: Base-Base interactions energy: -121.478 where: short stacking energy: -118.386 Base-Backbone interact. energy: -0.745 local terms energy: -112.327297 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -218.337293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.337293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.337293 (E_RNA) where: Base-Base interactions energy: -109.651 where: short stacking energy: -105.729 Base-Backbone interact. energy: -0.108 local terms energy: -108.577930 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -206.221582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.221582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.221582 (E_RNA) where: Base-Base interactions energy: -99.167 where: short stacking energy: -96.544 Base-Backbone interact. energy: -1.036 local terms energy: -106.018684 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -12.523 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: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -187.426039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.426039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.426039 (E_RNA) where: Base-Base interactions energy: -89.377 where: short stacking energy: -86.865 Base-Backbone interact. energy: -0.030 local terms energy: -98.019132 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -21.578 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: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -160.555310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.555310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.555310 (E_RNA) where: Base-Base interactions energy: -72.652 where: short stacking energy: -71.103 Base-Backbone interact. energy: -0.112 local terms energy: -87.791551 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -8.858 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -158.540670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.540670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.540670 (E_RNA) where: Base-Base interactions energy: -69.806 where: short stacking energy: -68.380 Base-Backbone interact. energy: -0.093 local terms energy: -88.641388 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -15.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -136.034363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.034363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.034363 (E_RNA) where: Base-Base interactions energy: -63.983 where: short stacking energy: -59.010 Base-Backbone interact. energy: -0.320 local terms energy: -71.731085 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -151.634722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.634722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.634722 (E_RNA) where: Base-Base interactions energy: -59.902 where: short stacking energy: -59.520 Base-Backbone interact. energy: -0.211 local terms energy: -91.522104 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -10.882 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -13.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -131.378613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.378613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.378613 (E_RNA) where: Base-Base interactions energy: -61.768 where: short stacking energy: -61.122 Base-Backbone interact. energy: -0.533 local terms energy: -69.077580 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -10.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -120.786954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.786954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.786954 (E_RNA) where: Base-Base interactions energy: -58.614 where: short stacking energy: -55.537 Base-Backbone interact. energy: -0.288 local terms energy: -61.885653 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -8.991 flat angles P-C4'-P energy: -8.945 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: 435 Temperature: 0.900000 Total energy: -238.148797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.148797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.148797 (E_RNA) where: Base-Base interactions energy: -125.682 where: short stacking energy: -119.025 Base-Backbone interact. energy: 0.003 local terms energy: -112.469896 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -221.406849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.406849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.406849 (E_RNA) where: Base-Base interactions energy: -117.573 where: short stacking energy: -116.155 Base-Backbone interact. energy: 1.595 local terms energy: -105.429316 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -215.514219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.514219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.514219 (E_RNA) where: Base-Base interactions energy: -111.090 where: short stacking energy: -111.090 Base-Backbone interact. energy: 0.909 local terms energy: -105.333121 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -190.154836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.154836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.154836 (E_RNA) where: Base-Base interactions energy: -94.633 where: short stacking energy: -85.445 Base-Backbone interact. energy: -0.223 local terms energy: -95.299087 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -11.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -154.665446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.665446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.665446 (E_RNA) where: Base-Base interactions energy: -70.764 where: short stacking energy: -70.764 Base-Backbone interact. energy: -0.075 local terms energy: -83.826344 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -7.487 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: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -146.877087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.877087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.877087 (E_RNA) where: Base-Base interactions energy: -73.789 where: short stacking energy: -73.304 Base-Backbone interact. energy: -0.104 local terms energy: -72.984286 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -10.320 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: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -165.419609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.419609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.419609 (E_RNA) where: Base-Base interactions energy: -85.587 where: short stacking energy: -83.582 Base-Backbone interact. energy: -0.218 local terms energy: -79.615394 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -145.010863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.010863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.010863 (E_RNA) where: Base-Base interactions energy: -63.147 where: short stacking energy: -62.359 Base-Backbone interact. energy: -0.090 local terms energy: -81.773757 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -125.476654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.476654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.476654 (E_RNA) where: Base-Base interactions energy: -62.630 where: short stacking energy: -58.081 Base-Backbone interact. energy: -0.936 local terms energy: -61.910224 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: -5.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -115.648614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.648614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.648614 (E_RNA) where: Base-Base interactions energy: -61.486 where: short stacking energy: -59.664 Base-Backbone interact. energy: 0.435 local terms energy: -54.597410 where: bonds (distance) C4'-P energy: -2.567 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -4.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -228.769079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.769079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.769079 (E_RNA) where: Base-Base interactions energy: -118.061 where: short stacking energy: -118.061 Base-Backbone interact. energy: -0.036 local terms energy: -110.672696 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -221.713785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.713785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.713785 (E_RNA) where: Base-Base interactions energy: -107.239 where: short stacking energy: -105.064 Base-Backbone interact. energy: -0.489 local terms energy: -113.986376 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -20.984 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: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -209.438264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.438264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.438264 (E_RNA) where: Base-Base interactions energy: -108.166 where: short stacking energy: -108.166 Base-Backbone interact. energy: 0.277 local terms energy: -101.549473 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -177.414450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.414450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.414450 (E_RNA) where: Base-Base interactions energy: -83.263 where: short stacking energy: -83.263 Base-Backbone interact. energy: -0.135 local terms energy: -94.016364 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -12.833 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: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -153.969154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.969154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.969154 (E_RNA) where: Base-Base interactions energy: -77.632 where: short stacking energy: -71.898 Base-Backbone interact. energy: -0.148 local terms energy: -76.189670 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -10.302 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: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -150.878367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.878367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.878367 (E_RNA) where: Base-Base interactions energy: -67.501 where: short stacking energy: -59.889 Base-Backbone interact. energy: -0.053 local terms energy: -83.323811 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -5.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -141.400982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.400982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.400982 (E_RNA) where: Base-Base interactions energy: -63.764 where: short stacking energy: -62.374 Base-Backbone interact. energy: -0.013 local terms energy: -77.623132 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -138.778514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.778514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.778514 (E_RNA) where: Base-Base interactions energy: -58.704 where: short stacking energy: -56.042 Base-Backbone interact. energy: -0.500 local terms energy: -79.574208 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -6.397 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: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -136.902285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.902285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.902285 (E_RNA) where: Base-Base interactions energy: -62.458 where: short stacking energy: -62.458 Base-Backbone interact. energy: -0.121 local terms energy: -74.323737 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -11.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -110.927945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.927945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.927945 (E_RNA) where: Base-Base interactions energy: -44.211 where: short stacking energy: -39.838 Base-Backbone interact. energy: 2.229 local terms energy: -68.945510 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -2.640 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: 437 Temperature: 0.900000 Total energy: -217.792487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.792487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.792487 (E_RNA) where: Base-Base interactions energy: -107.047 where: short stacking energy: -107.047 Base-Backbone interact. energy: 1.149 local terms energy: -111.894348 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -208.773835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.773835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.773835 (E_RNA) where: Base-Base interactions energy: -103.023 where: short stacking energy: -103.023 Base-Backbone interact. energy: -0.008 local terms energy: -105.742749 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -188.404897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.404897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.404897 (E_RNA) where: Base-Base interactions energy: -81.292 where: short stacking energy: -81.292 Base-Backbone interact. energy: 0.023 local terms energy: -107.136138 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -23.322 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: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -166.281352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.281352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.281352 (E_RNA) where: Base-Base interactions energy: -77.405 where: short stacking energy: -76.504 Base-Backbone interact. energy: -0.482 local terms energy: -88.394106 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -14.605 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: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -179.782952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.782952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.782952 (E_RNA) where: Base-Base interactions energy: -93.173 where: short stacking energy: -83.246 Base-Backbone interact. energy: -0.755 local terms energy: -85.855800 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -155.775170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.775170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.775170 (E_RNA) where: Base-Base interactions energy: -64.411 where: short stacking energy: -64.411 Base-Backbone interact. energy: -0.420 local terms energy: -90.944558 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -157.315144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.315144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.315144 (E_RNA) where: Base-Base interactions energy: -74.733 where: short stacking energy: -74.266 Base-Backbone interact. energy: -0.291 local terms energy: -82.290943 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -8.038 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: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -124.750143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.750143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.750143 (E_RNA) where: Base-Base interactions energy: -48.092 where: short stacking energy: -44.865 Base-Backbone interact. energy: -0.623 local terms energy: -76.035035 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -0.485 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: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -145.091126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.091126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.091126 (E_RNA) where: Base-Base interactions energy: -58.207 where: short stacking energy: -57.170 Base-Backbone interact. energy: -0.566 local terms energy: -86.318534 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -10.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -125.573124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.573124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.573124 (E_RNA) where: Base-Base interactions energy: -60.141 where: short stacking energy: -56.640 Base-Backbone interact. energy: 0.303 local terms energy: -65.734701 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -4.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -225.441504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.441504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.441504 (E_RNA) where: Base-Base interactions energy: -114.845 where: short stacking energy: -114.845 Base-Backbone interact. energy: -0.000 local terms energy: -110.596303 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -206.948134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.948134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.948134 (E_RNA) where: Base-Base interactions energy: -108.659 where: short stacking energy: -108.659 Base-Backbone interact. energy: 1.427 local terms energy: -99.716811 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -181.870405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.870405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.870405 (E_RNA) where: Base-Base interactions energy: -76.370 where: short stacking energy: -76.370 Base-Backbone interact. energy: -0.714 local terms energy: -104.786119 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -16.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -198.066176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.066176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.066176 (E_RNA) where: Base-Base interactions energy: -98.506 where: short stacking energy: -86.300 Base-Backbone interact. energy: -0.771 local terms energy: -98.789367 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -20.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -153.135731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.135731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.135731 (E_RNA) where: Base-Base interactions energy: -77.496 where: short stacking energy: -77.496 Base-Backbone interact. energy: 1.573 local terms energy: -77.212856 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -9.503 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: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -147.591221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.591221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.591221 (E_RNA) where: Base-Base interactions energy: -72.096 where: short stacking energy: -72.096 Base-Backbone interact. energy: -0.119 local terms energy: -75.376158 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -8.849 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: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -151.361498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.361498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.361498 (E_RNA) where: Base-Base interactions energy: -72.353 where: short stacking energy: -64.910 Base-Backbone interact. energy: -0.189 local terms energy: -78.819155 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -7.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -126.824766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.824766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.824766 (E_RNA) where: Base-Base interactions energy: -57.392 where: short stacking energy: -53.194 Base-Backbone interact. energy: 5.659 local terms energy: -75.092340 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -6.788 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: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -133.570653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.570653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.570653 (E_RNA) where: Base-Base interactions energy: -58.429 where: short stacking energy: -56.196 Base-Backbone interact. energy: -0.092 local terms energy: -75.049809 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -127.576464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.576464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.576464 (E_RNA) where: Base-Base interactions energy: -48.269 where: short stacking energy: -48.269 Base-Backbone interact. energy: -0.697 local terms energy: -78.610503 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -10.425 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: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -217.099898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.099898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.099898 (E_RNA) where: Base-Base interactions energy: -107.325 where: short stacking energy: -106.681 Base-Backbone interact. energy: -0.038 local terms energy: -109.736708 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -26.553 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: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -226.735360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.735360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.735360 (E_RNA) where: Base-Base interactions energy: -116.118 where: short stacking energy: -116.115 Base-Backbone interact. energy: -0.370 local terms energy: -110.247308 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -203.708005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.708005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.708005 (E_RNA) where: Base-Base interactions energy: -106.055 where: short stacking energy: -106.055 Base-Backbone interact. energy: -0.046 local terms energy: -97.607643 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -170.637133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.637133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.637133 (E_RNA) where: Base-Base interactions energy: -84.612 where: short stacking energy: -84.612 Base-Backbone interact. energy: -0.218 local terms energy: -85.806895 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -13.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -161.550697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.550697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.550697 (E_RNA) where: Base-Base interactions energy: -72.584 where: short stacking energy: -72.584 Base-Backbone interact. energy: -0.107 local terms energy: -88.860197 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -11.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -157.697027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.697027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.697027 (E_RNA) where: Base-Base interactions energy: -75.171 where: short stacking energy: -72.016 Base-Backbone interact. energy: -0.122 local terms energy: -82.403752 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -7.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -138.287292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.287292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.287292 (E_RNA) where: Base-Base interactions energy: -57.215 where: short stacking energy: -55.568 Base-Backbone interact. energy: -0.449 local terms energy: -80.623024 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -134.388031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.388031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.388031 (E_RNA) where: Base-Base interactions energy: -54.542 where: short stacking energy: -54.025 Base-Backbone interact. energy: -0.483 local terms energy: -79.362263 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -4.658 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: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -130.256621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.256621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.256621 (E_RNA) where: Base-Base interactions energy: -55.563 where: short stacking energy: -51.655 Base-Backbone interact. energy: -0.197 local terms energy: -74.497032 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -138.760896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.760896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.760896 (E_RNA) where: Base-Base interactions energy: -61.517 where: short stacking energy: -61.517 Base-Backbone interact. energy: 0.763 local terms energy: -78.006627 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -8.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -231.826646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.826646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.826646 (E_RNA) where: Base-Base interactions energy: -116.010 where: short stacking energy: -116.010 Base-Backbone interact. energy: -0.009 local terms energy: -115.807913 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -223.311987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.311987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.311987 (E_RNA) where: Base-Base interactions energy: -117.745 where: short stacking energy: -111.419 Base-Backbone interact. energy: -0.312 local terms energy: -105.254808 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -192.932911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.932911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.932911 (E_RNA) where: Base-Base interactions energy: -96.027 where: short stacking energy: -95.606 Base-Backbone interact. energy: -0.051 local terms energy: -96.854350 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -187.767556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.767556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.767556 (E_RNA) where: Base-Base interactions energy: -95.955 where: short stacking energy: -85.891 Base-Backbone interact. energy: 0.985 local terms energy: -92.797540 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -12.540 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: 440 Temperature: 1.100000 Total energy: -172.843287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.843287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.843287 (E_RNA) where: Base-Base interactions energy: -86.022 where: short stacking energy: -82.459 Base-Backbone interact. energy: -0.009 local terms energy: -86.811827 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -14.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -161.892594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.892594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.892594 (E_RNA) where: Base-Base interactions energy: -72.302 where: short stacking energy: -68.045 Base-Backbone interact. energy: 0.022 local terms energy: -89.613432 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -9.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -163.850067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.850067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.850067 (E_RNA) where: Base-Base interactions energy: -74.998 where: short stacking energy: -72.489 Base-Backbone interact. energy: -1.079 local terms energy: -87.773399 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -10.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -127.249968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.249968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.249968 (E_RNA) where: Base-Base interactions energy: -56.526 where: short stacking energy: -54.974 Base-Backbone interact. energy: -0.854 local terms energy: -69.869852 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -3.183 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: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -120.891327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.891327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.891327 (E_RNA) where: Base-Base interactions energy: -48.039 where: short stacking energy: -45.147 Base-Backbone interact. energy: -0.440 local terms energy: -72.412372 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -11.291 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: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -106.374378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.374378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.374378 (E_RNA) where: Base-Base interactions energy: -47.342 where: short stacking energy: -44.858 Base-Backbone interact. energy: 1.060 local terms energy: -60.092499 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -9.227 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -1.251 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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -231.240344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.240344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.240344 (E_RNA) where: Base-Base interactions energy: -122.112 where: short stacking energy: -119.458 Base-Backbone interact. energy: -0.043 local terms energy: -109.085162 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -222.174235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.174235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.174235 (E_RNA) where: Base-Base interactions energy: -119.133 where: short stacking energy: -107.438 Base-Backbone interact. energy: -0.091 local terms energy: -102.949999 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -14.657 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: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -180.158733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.158733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.158733 (E_RNA) where: Base-Base interactions energy: -82.455 where: short stacking energy: -76.630 Base-Backbone interact. energy: -1.188 local terms energy: -96.515613 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -15.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -171.296895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.296895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.296895 (E_RNA) where: Base-Base interactions energy: -86.066 where: short stacking energy: -78.935 Base-Backbone interact. energy: -0.503 local terms energy: -84.727299 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -11.200 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: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -188.054427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.054427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.054427 (E_RNA) where: Base-Base interactions energy: -88.189 where: short stacking energy: -82.957 Base-Backbone interact. energy: 2.261 local terms energy: -102.126802 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -20.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -157.318474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.318474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.318474 (E_RNA) where: Base-Base interactions energy: -76.288 where: short stacking energy: -71.703 Base-Backbone interact. energy: -0.059 local terms energy: -80.971063 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -11.172 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: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -160.868379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.868379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.868379 (E_RNA) where: Base-Base interactions energy: -80.529 where: short stacking energy: -79.184 Base-Backbone interact. energy: -0.049 local terms energy: -80.289523 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -3.522 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: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -135.625050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.625050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.625050 (E_RNA) where: Base-Base interactions energy: -65.164 where: short stacking energy: -59.549 Base-Backbone interact. energy: -0.438 local terms energy: -70.022764 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -137.083940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.083940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.083940 (E_RNA) where: Base-Base interactions energy: -61.504 where: short stacking energy: -58.600 Base-Backbone interact. energy: -0.333 local terms energy: -75.246368 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -5.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -112.608357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.608357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.608357 (E_RNA) where: Base-Base interactions energy: -56.169 where: short stacking energy: -55.217 Base-Backbone interact. energy: -0.284 local terms energy: -56.155097 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -3.476 tors. eta vs tors. theta energy: -3.653 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: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -241.747638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.747638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.747638 (E_RNA) where: Base-Base interactions energy: -122.836 where: short stacking energy: -122.836 Base-Backbone interact. energy: -1.598 local terms energy: -117.313564 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -220.234287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.234287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.234287 (E_RNA) where: Base-Base interactions energy: -112.027 where: short stacking energy: -104.196 Base-Backbone interact. energy: -1.150 local terms energy: -107.056648 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -15.201 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: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -186.768693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.768693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.768693 (E_RNA) where: Base-Base interactions energy: -92.873 where: short stacking energy: -84.673 Base-Backbone interact. energy: -0.120 local terms energy: -93.776133 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -12.279 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: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -178.679944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.679944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.679944 (E_RNA) where: Base-Base interactions energy: -83.005 where: short stacking energy: -78.990 Base-Backbone interact. energy: -1.016 local terms energy: -94.658272 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -13.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -169.628260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.628260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.628260 (E_RNA) where: Base-Base interactions energy: -71.489 where: short stacking energy: -71.489 Base-Backbone interact. energy: -0.419 local terms energy: -97.720257 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -165.759307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.759307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.759307 (E_RNA) where: Base-Base interactions energy: -69.693 where: short stacking energy: -69.693 Base-Backbone interact. energy: -0.745 local terms energy: -95.321179 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -18.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -156.756617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.756617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.756617 (E_RNA) where: Base-Base interactions energy: -70.768 where: short stacking energy: -70.116 Base-Backbone interact. energy: -0.181 local terms energy: -85.807446 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -10.885 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: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -133.971879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.971879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.971879 (E_RNA) where: Base-Base interactions energy: -54.778 where: short stacking energy: -52.106 Base-Backbone interact. energy: -0.121 local terms energy: -79.073095 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -3.133 tors. eta vs tors. theta energy: -11.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -121.619934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.619934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.619934 (E_RNA) where: Base-Base interactions energy: -56.322 where: short stacking energy: -52.657 Base-Backbone interact. energy: 2.548 local terms energy: -67.845941 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -12.790 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: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -116.952988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.952988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.952988 (E_RNA) where: Base-Base interactions energy: -54.136 where: short stacking energy: -41.949 Base-Backbone interact. energy: -0.990 local terms energy: -61.827103 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: 4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -219.086065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.086065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.086065 (E_RNA) where: Base-Base interactions energy: -109.483 where: short stacking energy: -103.888 Base-Backbone interact. energy: -0.425 local terms energy: -109.178010 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -18.359 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: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -225.990149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.990149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.990149 (E_RNA) where: Base-Base interactions energy: -122.308 where: short stacking energy: -109.637 Base-Backbone interact. energy: -0.089 local terms energy: -103.593513 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -197.127813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.127813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.127813 (E_RNA) where: Base-Base interactions energy: -92.438 where: short stacking energy: -91.789 Base-Backbone interact. energy: -0.109 local terms energy: -104.580958 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -12.876 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: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -193.323876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.323876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.323876 (E_RNA) where: Base-Base interactions energy: -96.427 where: short stacking energy: -96.427 Base-Backbone interact. energy: -0.239 local terms energy: -96.657722 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -175.531092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.531092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.531092 (E_RNA) where: Base-Base interactions energy: -84.830 where: short stacking energy: -82.705 Base-Backbone interact. energy: -0.025 local terms energy: -90.676399 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -149.416325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.416325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.416325 (E_RNA) where: Base-Base interactions energy: -63.728 where: short stacking energy: -61.012 Base-Backbone interact. energy: -0.195 local terms energy: -85.493179 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -9.296 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: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -152.766690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.766690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.766690 (E_RNA) where: Base-Base interactions energy: -70.952 where: short stacking energy: -67.881 Base-Backbone interact. energy: -0.035 local terms energy: -81.780320 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -13.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -144.241993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.241993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.241993 (E_RNA) where: Base-Base interactions energy: -61.363 where: short stacking energy: -60.715 Base-Backbone interact. energy: -0.189 local terms energy: -82.689613 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -13.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -141.956406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.956406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.956406 (E_RNA) where: Base-Base interactions energy: -65.374 where: short stacking energy: -60.177 Base-Backbone interact. energy: -0.150 local terms energy: -76.432460 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -9.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -109.742325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.742325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.742325 (E_RNA) where: Base-Base interactions energy: -39.526 where: short stacking energy: -39.077 Base-Backbone interact. energy: -0.208 local terms energy: -70.007872 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -0.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -213.572660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.572660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.572660 (E_RNA) where: Base-Base interactions energy: -106.432 where: short stacking energy: -106.432 Base-Backbone interact. energy: -0.024 local terms energy: -107.116633 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -225.000374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.000374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.000374 (E_RNA) where: Base-Base interactions energy: -111.478 where: short stacking energy: -109.620 Base-Backbone interact. energy: -0.409 local terms energy: -113.113198 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -186.577055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.577055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.577055 (E_RNA) where: Base-Base interactions energy: -83.271 where: short stacking energy: -82.483 Base-Backbone interact. energy: -0.345 local terms energy: -102.961322 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -16.209 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: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -179.304592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.304592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.304592 (E_RNA) where: Base-Base interactions energy: -86.577 where: short stacking energy: -77.876 Base-Backbone interact. energy: -0.450 local terms energy: -92.277375 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -12.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -173.875138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.875138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.875138 (E_RNA) where: Base-Base interactions energy: -77.089 where: short stacking energy: -77.089 Base-Backbone interact. energy: -0.220 local terms energy: -96.566216 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -13.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -149.661345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.661345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.661345 (E_RNA) where: Base-Base interactions energy: -70.859 where: short stacking energy: -69.882 Base-Backbone interact. energy: 0.838 local terms energy: -79.640824 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -13.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -151.023967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.023967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.023967 (E_RNA) where: Base-Base interactions energy: -78.985 where: short stacking energy: -79.515 Base-Backbone interact. energy: 1.124 local terms energy: -73.163188 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -12.252 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: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -138.721538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.721538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.721538 (E_RNA) where: Base-Base interactions energy: -54.065 where: short stacking energy: -52.727 Base-Backbone interact. energy: -1.695 local terms energy: -82.961123 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -145.065718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.065718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.065718 (E_RNA) where: Base-Base interactions energy: -74.013 where: short stacking energy: -68.480 Base-Backbone interact. energy: -0.881 local terms energy: -70.171090 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -9.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -118.836105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.836105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.836105 (E_RNA) where: Base-Base interactions energy: -54.560 where: short stacking energy: -54.397 Base-Backbone interact. energy: -0.161 local terms energy: -64.115645 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: 2.122 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: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -219.747390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.747390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.747390 (E_RNA) where: Base-Base interactions energy: -117.904 where: short stacking energy: -112.981 Base-Backbone interact. energy: -0.463 local terms energy: -101.380711 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -228.203845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.203845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.203845 (E_RNA) where: Base-Base interactions energy: -121.855 where: short stacking energy: -120.804 Base-Backbone interact. energy: -0.001 local terms energy: -106.348381 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -196.374484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.374484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.374484 (E_RNA) where: Base-Base interactions energy: -96.304 where: short stacking energy: -96.304 Base-Backbone interact. energy: -0.296 local terms energy: -99.773918 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -14.201 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: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -181.157408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.157408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.157408 (E_RNA) where: Base-Base interactions energy: -82.772 where: short stacking energy: -64.224 Base-Backbone interact. energy: -0.697 local terms energy: -97.688292 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -17.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -156.183501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.183501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.183501 (E_RNA) where: Base-Base interactions energy: -65.027 where: short stacking energy: -64.496 Base-Backbone interact. energy: -0.815 local terms energy: -90.341636 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -12.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -146.297270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.297270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.297270 (E_RNA) where: Base-Base interactions energy: -62.740 where: short stacking energy: -62.740 Base-Backbone interact. energy: -0.182 local terms energy: -83.375105 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -12.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -159.114877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.114877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.114877 (E_RNA) where: Base-Base interactions energy: -76.614 where: short stacking energy: -73.263 Base-Backbone interact. energy: -0.653 local terms energy: -81.847503 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -9.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -144.416620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.416620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.416620 (E_RNA) where: Base-Base interactions energy: -59.311 where: short stacking energy: -57.619 Base-Backbone interact. energy: -0.242 local terms energy: -84.863401 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -6.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -120.170969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.170969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.170969 (E_RNA) where: Base-Base interactions energy: -49.573 where: short stacking energy: -48.764 Base-Backbone interact. energy: 0.278 local terms energy: -70.876272 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -4.291 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -126.947328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.947328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.947328 (E_RNA) where: Base-Base interactions energy: -66.824 where: short stacking energy: -58.163 Base-Backbone interact. energy: 0.483 local terms energy: -60.606940 where: bonds (distance) C4'-P energy: -6.651 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -4.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -227.925167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.925167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.925167 (E_RNA) where: Base-Base interactions energy: -114.109 where: short stacking energy: -110.699 Base-Backbone interact. energy: -0.044 local terms energy: -113.772594 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -216.178219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.178219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.178219 (E_RNA) where: Base-Base interactions energy: -106.056 where: short stacking energy: -99.822 Base-Backbone interact. energy: -0.004 local terms energy: -110.118785 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -190.158712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.158712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.158712 (E_RNA) where: Base-Base interactions energy: -92.551 where: short stacking energy: -92.551 Base-Backbone interact. energy: -0.206 local terms energy: -97.401471 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -171.302811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.302811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.302811 (E_RNA) where: Base-Base interactions energy: -80.283 where: short stacking energy: -74.368 Base-Backbone interact. energy: 0.036 local terms energy: -91.055845 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -10.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -191.727814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.727814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.727814 (E_RNA) where: Base-Base interactions energy: -100.107 where: short stacking energy: -98.267 Base-Backbone interact. energy: -0.084 local terms energy: -91.536828 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -152.529292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.529292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.529292 (E_RNA) where: Base-Base interactions energy: -73.931 where: short stacking energy: -71.663 Base-Backbone interact. energy: -0.250 local terms energy: -78.348791 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -4.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -158.357854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.357854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.357854 (E_RNA) where: Base-Base interactions energy: -70.645 where: short stacking energy: -70.129 Base-Backbone interact. energy: -0.844 local terms energy: -86.869205 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -10.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -134.578500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.578500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.578500 (E_RNA) where: Base-Base interactions energy: -61.541 where: short stacking energy: -61.015 Base-Backbone interact. energy: -0.540 local terms energy: -72.498047 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -10.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -140.424895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.424895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.424895 (E_RNA) where: Base-Base interactions energy: -55.312 where: short stacking energy: -52.154 Base-Backbone interact. energy: -0.296 local terms energy: -84.816422 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -118.002074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.002074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.002074 (E_RNA) where: Base-Base interactions energy: -52.957 where: short stacking energy: -52.189 Base-Backbone interact. energy: -0.319 local terms energy: -64.725856 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -14.765 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: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -246.447658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.447658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.447658 (E_RNA) where: Base-Base interactions energy: -122.656 where: short stacking energy: -122.656 Base-Backbone interact. energy: -0.028 local terms energy: -123.763636 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -209.711168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.711168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.711168 (E_RNA) where: Base-Base interactions energy: -102.605 where: short stacking energy: -102.605 Base-Backbone interact. energy: -0.056 local terms energy: -107.049760 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -208.769652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.769652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.769652 (E_RNA) where: Base-Base interactions energy: -105.444 where: short stacking energy: -105.012 Base-Backbone interact. energy: -0.082 local terms energy: -103.243701 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -181.344779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.344779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.344779 (E_RNA) where: Base-Base interactions energy: -91.975 where: short stacking energy: -92.475 Base-Backbone interact. energy: 1.282 local terms energy: -90.651586 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -16.366 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: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -171.862537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.862537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.862537 (E_RNA) where: Base-Base interactions energy: -86.525 where: short stacking energy: -81.978 Base-Backbone interact. energy: -0.706 local terms energy: -84.630803 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -11.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -162.224725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.224725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.224725 (E_RNA) where: Base-Base interactions energy: -74.858 where: short stacking energy: -68.705 Base-Backbone interact. energy: -1.254 local terms energy: -86.113705 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -151.277674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.277674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.277674 (E_RNA) where: Base-Base interactions energy: -69.610 where: short stacking energy: -68.573 Base-Backbone interact. energy: 1.326 local terms energy: -82.993586 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -13.964 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: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -132.625493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.625493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.625493 (E_RNA) where: Base-Base interactions energy: -49.111 where: short stacking energy: -48.668 Base-Backbone interact. energy: 0.303 local terms energy: -83.817217 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -2.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -127.621307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.621307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.621307 (E_RNA) where: Base-Base interactions energy: -55.411 where: short stacking energy: -53.096 Base-Backbone interact. energy: -0.811 local terms energy: -71.398725 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -1.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -113.284700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.284700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.284700 (E_RNA) where: Base-Base interactions energy: -52.276 where: short stacking energy: -52.276 Base-Backbone interact. energy: -0.251 local terms energy: -60.757964 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -5.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -235.594375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.594375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.594375 (E_RNA) where: Base-Base interactions energy: -116.696 where: short stacking energy: -116.696 Base-Backbone interact. energy: -0.003 local terms energy: -118.895175 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -221.428943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.428943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.428943 (E_RNA) where: Base-Base interactions energy: -114.632 where: short stacking energy: -112.895 Base-Backbone interact. energy: 1.101 local terms energy: -107.898473 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -200.463535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.463535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.463535 (E_RNA) where: Base-Base interactions energy: -101.510 where: short stacking energy: -101.510 Base-Backbone interact. energy: -0.374 local terms energy: -98.579468 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -198.451319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.451319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.451319 (E_RNA) where: Base-Base interactions energy: -89.124 where: short stacking energy: -88.157 Base-Backbone interact. energy: -0.018 local terms energy: -109.309128 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -156.830437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.830437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.830437 (E_RNA) where: Base-Base interactions energy: -72.077 where: short stacking energy: -67.737 Base-Backbone interact. energy: -0.279 local terms energy: -84.475018 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -9.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -167.604169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.604169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.604169 (E_RNA) where: Base-Base interactions energy: -81.294 where: short stacking energy: -75.808 Base-Backbone interact. energy: 1.473 local terms energy: -87.783101 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -12.518 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: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -147.761028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.761028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.761028 (E_RNA) where: Base-Base interactions energy: -73.437 where: short stacking energy: -68.476 Base-Backbone interact. energy: -0.362 local terms energy: -73.962282 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -7.485 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: 448 Temperature: 1.250000 Total energy: -139.732671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.732671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.732671 (E_RNA) where: Base-Base interactions energy: -59.567 where: short stacking energy: -57.387 Base-Backbone interact. energy: -0.141 local terms energy: -80.024243 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -7.788 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: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -123.713678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.713678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.713678 (E_RNA) where: Base-Base interactions energy: -54.104 where: short stacking energy: -49.140 Base-Backbone interact. energy: -0.201 local terms energy: -69.408761 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -2.408 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: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -125.802727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.802727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.802727 (E_RNA) where: Base-Base interactions energy: -49.944 where: short stacking energy: -48.215 Base-Backbone interact. energy: 2.114 local terms energy: -77.972481 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -6.796 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: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -214.266451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.266451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.266451 (E_RNA) where: Base-Base interactions energy: -109.253 where: short stacking energy: -108.044 Base-Backbone interact. energy: -0.079 local terms energy: -104.934366 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -26.323 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: 449 Temperature: 0.950000 Total energy: -207.762798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.762798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.762798 (E_RNA) where: Base-Base interactions energy: -104.110 where: short stacking energy: -104.110 Base-Backbone interact. energy: -0.643 local terms energy: -103.009949 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -21.739 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: 449 Temperature: 1.000000 Total energy: -203.510018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.510018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.510018 (E_RNA) where: Base-Base interactions energy: -102.394 where: short stacking energy: -102.394 Base-Backbone interact. energy: -0.338 local terms energy: -100.777735 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -185.021407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.021407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.021407 (E_RNA) where: Base-Base interactions energy: -87.396 where: short stacking energy: -78.547 Base-Backbone interact. energy: -0.305 local terms energy: -97.321013 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -16.300 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: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -176.918927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.918927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.918927 (E_RNA) where: Base-Base interactions energy: -81.157 where: short stacking energy: -75.733 Base-Backbone interact. energy: -0.792 local terms energy: -94.969859 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -15.962 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: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -161.727146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.727146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.727146 (E_RNA) where: Base-Base interactions energy: -80.473 where: short stacking energy: -72.990 Base-Backbone interact. energy: -0.149 local terms energy: -81.105099 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -141.717109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.717109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.717109 (E_RNA) where: Base-Base interactions energy: -58.872 where: short stacking energy: -53.501 Base-Backbone interact. energy: -0.598 local terms energy: -82.247218 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -8.090 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: 449 Temperature: 1.250000 Total energy: -126.333872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.333872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.333872 (E_RNA) where: Base-Base interactions energy: -61.663 where: short stacking energy: -57.341 Base-Backbone interact. energy: 0.063 local terms energy: -64.733947 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -3.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -137.169117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.169117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.169117 (E_RNA) where: Base-Base interactions energy: -63.421 where: short stacking energy: -63.421 Base-Backbone interact. energy: -0.362 local terms energy: -73.385916 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -9.892 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: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -126.081391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.081391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.081391 (E_RNA) where: Base-Base interactions energy: -58.743 where: short stacking energy: -51.139 Base-Backbone interact. energy: -0.386 local terms energy: -66.952342 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -14.211 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: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -235.085026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.085026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.085026 (E_RNA) where: Base-Base interactions energy: -119.528 where: short stacking energy: -119.336 Base-Backbone interact. energy: -0.088 local terms energy: -115.469449 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -30.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -218.552865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.552865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.552865 (E_RNA) where: Base-Base interactions energy: -113.366 where: short stacking energy: -109.296 Base-Backbone interact. energy: -0.002 local terms energy: -105.185185 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -173.824413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.824413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.824413 (E_RNA) where: Base-Base interactions energy: -78.707 where: short stacking energy: -77.171 Base-Backbone interact. energy: 0.046 local terms energy: -95.163942 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -171.701999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.701999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.701999 (E_RNA) where: Base-Base interactions energy: -81.401 where: short stacking energy: -81.401 Base-Backbone interact. energy: 0.331 local terms energy: -90.631919 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -12.791 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: 450 Temperature: 1.100000 Total energy: -166.613049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.613049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.613049 (E_RNA) where: Base-Base interactions energy: -70.102 where: short stacking energy: -65.915 Base-Backbone interact. energy: -0.191 local terms energy: -96.319604 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -16.033 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: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -176.886533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.886533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.886533 (E_RNA) where: Base-Base interactions energy: -91.189 where: short stacking energy: -87.136 Base-Backbone interact. energy: -0.212 local terms energy: -85.485125 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -12.791 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: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -146.727681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.727681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.727681 (E_RNA) where: Base-Base interactions energy: -62.763 where: short stacking energy: -62.682 Base-Backbone interact. energy: -0.515 local terms energy: -83.449156 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -12.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -138.994573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.994573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.994573 (E_RNA) where: Base-Base interactions energy: -63.532 where: short stacking energy: -65.432 Base-Backbone interact. energy: 0.263 local terms energy: -75.725960 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -9.490 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: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -137.629943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.629943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.629943 (E_RNA) where: Base-Base interactions energy: -57.491 where: short stacking energy: -56.700 Base-Backbone interact. energy: -0.140 local terms energy: -79.999406 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -7.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -122.999787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.999787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.999787 (E_RNA) where: Base-Base interactions energy: -51.304 where: short stacking energy: -48.861 Base-Backbone interact. energy: -0.091 local terms energy: -71.604627 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -3.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -244.477807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.477807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.477807 (E_RNA) where: Base-Base interactions energy: -120.137 where: short stacking energy: -118.437 Base-Backbone interact. energy: -0.001 local terms energy: -124.339989 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -220.435909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.435909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.435909 (E_RNA) where: Base-Base interactions energy: -117.549 where: short stacking energy: -109.881 Base-Backbone interact. energy: -0.141 local terms energy: -102.745985 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -23.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -189.311747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.311747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.311747 (E_RNA) where: Base-Base interactions energy: -87.760 where: short stacking energy: -85.875 Base-Backbone interact. energy: 0.793 local terms energy: -102.344064 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -19.563 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: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -178.790750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.790750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.790750 (E_RNA) where: Base-Base interactions energy: -85.496 where: short stacking energy: -85.496 Base-Backbone interact. energy: -0.012 local terms energy: -93.283595 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -14.560 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: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -195.743388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.743388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.743388 (E_RNA) where: Base-Base interactions energy: -97.075 where: short stacking energy: -97.075 Base-Backbone interact. energy: -0.350 local terms energy: -98.317963 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -169.783478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.783478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.783478 (E_RNA) where: Base-Base interactions energy: -93.432 where: short stacking energy: -82.682 Base-Backbone interact. energy: -0.378 local terms energy: -75.973121 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -13.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -170.381494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.381494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.381494 (E_RNA) where: Base-Base interactions energy: -78.001 where: short stacking energy: -78.001 Base-Backbone interact. energy: -0.796 local terms energy: -91.584946 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -132.237977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.237977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.237977 (E_RNA) where: Base-Base interactions energy: -59.115 where: short stacking energy: -57.248 Base-Backbone interact. energy: -0.606 local terms energy: -72.517011 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -10.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -122.497346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.497346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.497346 (E_RNA) where: Base-Base interactions energy: -42.516 where: short stacking energy: -42.366 Base-Backbone interact. energy: -0.037 local terms energy: -79.944059 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -4.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -125.332856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.332856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.332856 (E_RNA) where: Base-Base interactions energy: -61.734 where: short stacking energy: -60.026 Base-Backbone interact. energy: -0.091 local terms energy: -63.508050 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -232.150562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.150562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.150562 (E_RNA) where: Base-Base interactions energy: -115.141 where: short stacking energy: -115.141 Base-Backbone interact. energy: -0.005 local terms energy: -117.004509 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -218.363126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.363126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.363126 (E_RNA) where: Base-Base interactions energy: -115.471 where: short stacking energy: -100.239 Base-Backbone interact. energy: -1.058 local terms energy: -101.833415 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -24.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -174.361455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.361455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.361455 (E_RNA) where: Base-Base interactions energy: -78.198 where: short stacking energy: -71.443 Base-Backbone interact. energy: -0.661 local terms energy: -95.501745 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -188.208098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.208098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.208098 (E_RNA) where: Base-Base interactions energy: -96.318 where: short stacking energy: -95.717 Base-Backbone interact. energy: -0.017 local terms energy: -91.873265 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -17.983 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: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -188.596405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.596405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.596405 (E_RNA) where: Base-Base interactions energy: -83.434 where: short stacking energy: -82.611 Base-Backbone interact. energy: -0.137 local terms energy: -105.025661 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -175.334363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.334363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.334363 (E_RNA) where: Base-Base interactions energy: -80.734 where: short stacking energy: -80.734 Base-Backbone interact. energy: 0.144 local terms energy: -94.745038 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -15.720 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: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -142.587049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.587049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.587049 (E_RNA) where: Base-Base interactions energy: -61.266 where: short stacking energy: -60.675 Base-Backbone interact. energy: -0.218 local terms energy: -81.103140 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -7.094 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: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -140.022609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.022609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.022609 (E_RNA) where: Base-Base interactions energy: -63.485 where: short stacking energy: -63.182 Base-Backbone interact. energy: -0.024 local terms energy: -76.513975 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -137.663033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.663033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.663033 (E_RNA) where: Base-Base interactions energy: -57.806 where: short stacking energy: -56.113 Base-Backbone interact. energy: -0.162 local terms energy: -79.694625 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -3.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -125.268268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.268268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.268268 (E_RNA) where: Base-Base interactions energy: -57.775 where: short stacking energy: -56.250 Base-Backbone interact. energy: 0.118 local terms energy: -67.610991 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -2.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -228.969562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.969562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.969562 (E_RNA) where: Base-Base interactions energy: -117.176 where: short stacking energy: -117.176 Base-Backbone interact. energy: 1.366 local terms energy: -113.159293 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -29.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -197.306176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.306176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.306176 (E_RNA) where: Base-Base interactions energy: -100.473 where: short stacking energy: -87.168 Base-Backbone interact. energy: -0.419 local terms energy: -96.414045 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -187.012221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.012221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.012221 (E_RNA) where: Base-Base interactions energy: -89.260 where: short stacking energy: -89.260 Base-Backbone interact. energy: -0.045 local terms energy: -97.707464 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -182.695713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.695713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.695713 (E_RNA) where: Base-Base interactions energy: -77.640 where: short stacking energy: -76.619 Base-Backbone interact. energy: -0.629 local terms energy: -104.427203 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -13.958 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: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -163.617911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.617911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.617911 (E_RNA) where: Base-Base interactions energy: -72.773 where: short stacking energy: -72.178 Base-Backbone interact. energy: -0.864 local terms energy: -89.981339 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -9.707 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: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -167.006703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.006703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.006703 (E_RNA) where: Base-Base interactions energy: -84.924 where: short stacking energy: -75.090 Base-Backbone interact. energy: -0.522 local terms energy: -81.561604 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -12.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -139.294185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.294185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.294185 (E_RNA) where: Base-Base interactions energy: -68.282 where: short stacking energy: -66.271 Base-Backbone interact. energy: -0.325 local terms energy: -70.687316 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -5.547 tors. eta vs tors. theta energy: -11.406 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: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -138.648847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.648847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.648847 (E_RNA) where: Base-Base interactions energy: -57.585 where: short stacking energy: -58.545 Base-Backbone interact. energy: -0.256 local terms energy: -80.807420 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -8.570 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: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -123.255803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.255803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.255803 (E_RNA) where: Base-Base interactions energy: -49.115 where: short stacking energy: -46.803 Base-Backbone interact. energy: 1.975 local terms energy: -76.116109 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: 1.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -127.580234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.580234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.580234 (E_RNA) where: Base-Base interactions energy: -47.422 where: short stacking energy: -45.324 Base-Backbone interact. energy: -0.983 local terms energy: -79.175254 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -7.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -247.769833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.769833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.769833 (E_RNA) where: Base-Base interactions energy: -127.087 where: short stacking energy: -127.087 Base-Backbone interact. energy: -0.020 local terms energy: -120.662419 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -203.794266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.794266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.794266 (E_RNA) where: Base-Base interactions energy: -104.091 where: short stacking energy: -103.259 Base-Backbone interact. energy: -0.351 local terms energy: -99.352542 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -197.741917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.741917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.741917 (E_RNA) where: Base-Base interactions energy: -94.479 where: short stacking energy: -94.479 Base-Backbone interact. energy: -0.249 local terms energy: -103.013994 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -187.281544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.281544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.281544 (E_RNA) where: Base-Base interactions energy: -105.877 where: short stacking energy: -101.215 Base-Backbone interact. energy: -0.003 local terms energy: -81.401639 where: bonds (distance) C4'-P energy: -10.063 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -175.935415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.935415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.935415 (E_RNA) where: Base-Base interactions energy: -84.197 where: short stacking energy: -80.367 Base-Backbone interact. energy: -0.691 local terms energy: -91.047933 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -18.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -150.947869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.947869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.947869 (E_RNA) where: Base-Base interactions energy: -63.561 where: short stacking energy: -59.090 Base-Backbone interact. energy: -0.260 local terms energy: -87.127666 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -9.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -142.112043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.112043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.112043 (E_RNA) where: Base-Base interactions energy: -64.352 where: short stacking energy: -61.997 Base-Backbone interact. energy: 1.260 local terms energy: -79.020276 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -11.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -137.462575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.462575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.462575 (E_RNA) where: Base-Base interactions energy: -70.178 where: short stacking energy: -64.628 Base-Backbone interact. energy: -0.222 local terms energy: -67.062746 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -9.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -130.639895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.639895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.639895 (E_RNA) where: Base-Base interactions energy: -54.593 where: short stacking energy: -49.400 Base-Backbone interact. energy: 0.697 local terms energy: -76.744104 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -116.857105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.857105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.857105 (E_RNA) where: Base-Base interactions energy: -48.562 where: short stacking energy: -48.199 Base-Backbone interact. energy: -0.154 local terms energy: -68.141355 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -4.492 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: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -248.815448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.815448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.815448 (E_RNA) where: Base-Base interactions energy: -134.499 where: short stacking energy: -134.499 Base-Backbone interact. energy: -0.074 local terms energy: -114.242676 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -214.132708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.132708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.132708 (E_RNA) where: Base-Base interactions energy: -108.629 where: short stacking energy: -103.506 Base-Backbone interact. energy: 1.103 local terms energy: -106.607574 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -188.924640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.924640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.924640 (E_RNA) where: Base-Base interactions energy: -86.381 where: short stacking energy: -84.688 Base-Backbone interact. energy: -0.246 local terms energy: -102.297824 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -204.794822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.794822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.794822 (E_RNA) where: Base-Base interactions energy: -103.007 where: short stacking energy: -89.853 Base-Backbone interact. energy: -0.182 local terms energy: -101.605540 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -11.142 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: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -156.831553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.831553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.831553 (E_RNA) where: Base-Base interactions energy: -82.166 where: short stacking energy: -79.865 Base-Backbone interact. energy: -0.180 local terms energy: -74.486407 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -11.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -156.704490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.704490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.704490 (E_RNA) where: Base-Base interactions energy: -67.788 where: short stacking energy: -67.788 Base-Backbone interact. energy: -0.233 local terms energy: -88.683693 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -150.086573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.086573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.086573 (E_RNA) where: Base-Base interactions energy: -73.082 where: short stacking energy: -72.643 Base-Backbone interact. energy: -0.395 local terms energy: -76.609253 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -6.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -141.693204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.693204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.693204 (E_RNA) where: Base-Base interactions energy: -63.944 where: short stacking energy: -56.726 Base-Backbone interact. energy: -0.005 local terms energy: -77.743730 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -126.815760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.815760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.815760 (E_RNA) where: Base-Base interactions energy: -68.847 where: short stacking energy: -67.633 Base-Backbone interact. energy: -0.374 local terms energy: -57.594134 where: bonds (distance) C4'-P energy: -4.670 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -11.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -125.285610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.285610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.285610 (E_RNA) where: Base-Base interactions energy: -50.774 where: short stacking energy: -43.465 Base-Backbone interact. energy: -0.471 local terms energy: -74.041101 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -215.137713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.137713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.137713 (E_RNA) where: Base-Base interactions energy: -112.091 where: short stacking energy: -111.339 Base-Backbone interact. energy: -0.004 local terms energy: -103.043522 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -26.565 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: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -204.405950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.405950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.405950 (E_RNA) where: Base-Base interactions energy: -97.607 where: short stacking energy: -97.607 Base-Backbone interact. energy: -0.107 local terms energy: -106.692333 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -202.902242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.902242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.902242 (E_RNA) where: Base-Base interactions energy: -100.243 where: short stacking energy: -94.518 Base-Backbone interact. energy: -0.156 local terms energy: -102.503247 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -13.180 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: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -195.389127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.389127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.389127 (E_RNA) where: Base-Base interactions energy: -98.901 where: short stacking energy: -98.901 Base-Backbone interact. energy: -0.143 local terms energy: -96.344823 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -26.293 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: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -161.804872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.804872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.804872 (E_RNA) where: Base-Base interactions energy: -84.205 where: short stacking energy: -79.875 Base-Backbone interact. energy: -0.060 local terms energy: -77.540026 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -9.401 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: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -159.139156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.139156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.139156 (E_RNA) where: Base-Base interactions energy: -76.793 where: short stacking energy: -74.958 Base-Backbone interact. energy: -0.186 local terms energy: -82.159940 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -10.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -143.059354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.059354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.059354 (E_RNA) where: Base-Base interactions energy: -57.315 where: short stacking energy: -57.315 Base-Backbone interact. energy: -0.441 local terms energy: -85.303015 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -135.579443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.579443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.579443 (E_RNA) where: Base-Base interactions energy: -47.387 where: short stacking energy: -46.593 Base-Backbone interact. energy: -0.303 local terms energy: -87.889012 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -4.399 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: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -139.790626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.790626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.790626 (E_RNA) where: Base-Base interactions energy: -62.689 where: short stacking energy: -62.689 Base-Backbone interact. energy: 0.361 local terms energy: -77.463089 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -10.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -138.214489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.214489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.214489 (E_RNA) where: Base-Base interactions energy: -57.402 where: short stacking energy: -54.674 Base-Backbone interact. energy: -0.353 local terms energy: -80.459277 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -4.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -214.828255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.828255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.828255 (E_RNA) where: Base-Base interactions energy: -109.132 where: short stacking energy: -104.271 Base-Backbone interact. energy: -0.004 local terms energy: -105.692231 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -227.465503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.465503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.465503 (E_RNA) where: Base-Base interactions energy: -110.975 where: short stacking energy: -110.975 Base-Backbone interact. energy: -0.143 local terms energy: -116.347234 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -196.466427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.466427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.466427 (E_RNA) where: Base-Base interactions energy: -95.227 where: short stacking energy: -95.227 Base-Backbone interact. energy: -0.024 local terms energy: -101.214910 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -19.478 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: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -196.784763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.784763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.784763 (E_RNA) where: Base-Base interactions energy: -94.644 where: short stacking energy: -94.644 Base-Backbone interact. energy: 0.300 local terms energy: -102.440539 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -181.910773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.910773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.910773 (E_RNA) where: Base-Base interactions energy: -84.642 where: short stacking energy: -84.642 Base-Backbone interact. energy: -0.022 local terms energy: -97.247253 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -17.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -169.826693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.826693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.826693 (E_RNA) where: Base-Base interactions energy: -79.982 where: short stacking energy: -79.982 Base-Backbone interact. energy: -0.246 local terms energy: -89.598349 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -11.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -156.750667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.750667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.750667 (E_RNA) where: Base-Base interactions energy: -68.477 where: short stacking energy: -66.016 Base-Backbone interact. energy: -0.139 local terms energy: -88.134410 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -18.681 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: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -134.311882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.311882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.311882 (E_RNA) where: Base-Base interactions energy: -62.845 where: short stacking energy: -58.604 Base-Backbone interact. energy: -0.018 local terms energy: -71.449432 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -121.348399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.348399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.348399 (E_RNA) where: Base-Base interactions energy: -54.148 where: short stacking energy: -53.398 Base-Backbone interact. energy: -1.776 local terms energy: -65.424097 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: 1.462 tors. eta vs tors. theta energy: -11.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -136.088614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.088614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.088614 (E_RNA) where: Base-Base interactions energy: -61.551 where: short stacking energy: -61.551 Base-Backbone interact. energy: -0.285 local terms energy: -74.252655 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -11.856 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: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -222.412684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.412684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.412684 (E_RNA) where: Base-Base interactions energy: -106.684 where: short stacking energy: -105.253 Base-Backbone interact. energy: -0.009 local terms energy: -115.720556 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -205.144666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.144666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.144666 (E_RNA) where: Base-Base interactions energy: -103.599 where: short stacking energy: -101.718 Base-Backbone interact. energy: -0.102 local terms energy: -101.443097 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -182.083973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.083973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.083973 (E_RNA) where: Base-Base interactions energy: -92.758 where: short stacking energy: -88.014 Base-Backbone interact. energy: -0.213 local terms energy: -89.113658 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -10.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -187.033989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.033989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.033989 (E_RNA) where: Base-Base interactions energy: -95.897 where: short stacking energy: -95.840 Base-Backbone interact. energy: 0.564 local terms energy: -91.701525 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -169.048768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.048768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.048768 (E_RNA) where: Base-Base interactions energy: -81.337 where: short stacking energy: -81.337 Base-Backbone interact. energy: -0.168 local terms energy: -87.544191 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -154.819455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.819455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.819455 (E_RNA) where: Base-Base interactions energy: -69.716 where: short stacking energy: -69.716 Base-Backbone interact. energy: -0.013 local terms energy: -85.091148 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -128.798533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.798533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.798533 (E_RNA) where: Base-Base interactions energy: -63.878 where: short stacking energy: -59.211 Base-Backbone interact. energy: -0.172 local terms energy: -64.749010 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -126.322735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.322735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.322735 (E_RNA) where: Base-Base interactions energy: -48.073 where: short stacking energy: -44.169 Base-Backbone interact. energy: -0.626 local terms energy: -77.623790 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -7.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -118.361812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.361812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.361812 (E_RNA) where: Base-Base interactions energy: -57.551 where: short stacking energy: -56.384 Base-Backbone interact. energy: -1.212 local terms energy: -59.598263 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -112.557126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.557126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.557126 (E_RNA) where: Base-Base interactions energy: -43.021 where: short stacking energy: -42.550 Base-Backbone interact. energy: -0.401 local terms energy: -69.134768 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -6.647 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: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -232.911294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.911294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.911294 (E_RNA) where: Base-Base interactions energy: -119.486 where: short stacking energy: -119.427 Base-Backbone interact. energy: -1.066 local terms energy: -112.359337 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -219.410442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.410442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.410442 (E_RNA) where: Base-Base interactions energy: -105.393 where: short stacking energy: -105.393 Base-Backbone interact. energy: -0.163 local terms energy: -113.854590 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -212.804635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.804635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.804635 (E_RNA) where: Base-Base interactions energy: -107.028 where: short stacking energy: -102.589 Base-Backbone interact. energy: -0.001 local terms energy: -105.775607 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -191.768120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.768120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.768120 (E_RNA) where: Base-Base interactions energy: -111.003 where: short stacking energy: -99.129 Base-Backbone interact. energy: -0.267 local terms energy: -80.498650 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -10.085 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -164.504540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.504540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.504540 (E_RNA) where: Base-Base interactions energy: -79.020 where: short stacking energy: -71.633 Base-Backbone interact. energy: -0.106 local terms energy: -85.378674 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -12.939 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: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -142.201375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.201375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.201375 (E_RNA) where: Base-Base interactions energy: -75.025 where: short stacking energy: -75.025 Base-Backbone interact. energy: 0.127 local terms energy: -67.303476 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -7.758 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -9.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -149.151142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.151142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.151142 (E_RNA) where: Base-Base interactions energy: -66.681 where: short stacking energy: -64.425 Base-Backbone interact. energy: -0.020 local terms energy: -82.450149 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -10.014 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: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -137.291109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.291109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.291109 (E_RNA) where: Base-Base interactions energy: -59.834 where: short stacking energy: -52.037 Base-Backbone interact. energy: 2.288 local terms energy: -79.744802 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -5.852 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: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -119.964561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.964561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.964561 (E_RNA) where: Base-Base interactions energy: -44.478 where: short stacking energy: -44.357 Base-Backbone interact. energy: 0.235 local terms energy: -75.721813 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -0.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -131.481885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.481885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.481885 (E_RNA) where: Base-Base interactions energy: -53.966 where: short stacking energy: -53.966 Base-Backbone interact. energy: 0.008 local terms energy: -77.523786 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -6.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -223.282515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.282515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.282515 (E_RNA) where: Base-Base interactions energy: -118.369 where: short stacking energy: -113.762 Base-Backbone interact. energy: -0.032 local terms energy: -104.881225 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -225.142221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.142221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.142221 (E_RNA) where: Base-Base interactions energy: -120.326 where: short stacking energy: -113.936 Base-Backbone interact. energy: -1.086 local terms energy: -103.729998 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -194.722291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.722291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.722291 (E_RNA) where: Base-Base interactions energy: -90.821 where: short stacking energy: -85.888 Base-Backbone interact. energy: -0.086 local terms energy: -103.815697 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -17.492 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: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -179.334933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.334933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.334933 (E_RNA) where: Base-Base interactions energy: -89.689 where: short stacking energy: -87.422 Base-Backbone interact. energy: -0.336 local terms energy: -89.310081 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -14.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -165.488294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.488294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.488294 (E_RNA) where: Base-Base interactions energy: -73.316 where: short stacking energy: -71.062 Base-Backbone interact. energy: -1.045 local terms energy: -91.127079 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -12.665 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: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -159.361923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.361923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.361923 (E_RNA) where: Base-Base interactions energy: -74.312 where: short stacking energy: -71.118 Base-Backbone interact. energy: -0.917 local terms energy: -84.132973 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -14.797 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: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -138.520542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.520542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.520542 (E_RNA) where: Base-Base interactions energy: -64.236 where: short stacking energy: -60.075 Base-Backbone interact. energy: -0.067 local terms energy: -74.216932 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -8.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -135.690973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.690973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.690973 (E_RNA) where: Base-Base interactions energy: -63.360 where: short stacking energy: -62.847 Base-Backbone interact. energy: -0.307 local terms energy: -72.024831 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -4.353 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: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -144.339492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.339492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.339492 (E_RNA) where: Base-Base interactions energy: -81.532 where: short stacking energy: -81.532 Base-Backbone interact. energy: -0.063 local terms energy: -62.744192 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -119.178898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.178898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.178898 (E_RNA) where: Base-Base interactions energy: -43.391 where: short stacking energy: -43.391 Base-Backbone interact. energy: -0.415 local terms energy: -75.373004 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -14.504 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: 461 Temperature: 0.900000 Total energy: -237.753613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.753613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.753613 (E_RNA) where: Base-Base interactions energy: -130.199 where: short stacking energy: -118.319 Base-Backbone interact. energy: 2.540 local terms energy: -110.094381 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -29.122 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: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -223.846941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.846941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.846941 (E_RNA) where: Base-Base interactions energy: -118.843 where: short stacking energy: -116.263 Base-Backbone interact. energy: -0.067 local terms energy: -104.936884 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -197.268175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.268175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.268175 (E_RNA) where: Base-Base interactions energy: -96.522 where: short stacking energy: -95.048 Base-Backbone interact. energy: 0.623 local terms energy: -101.369619 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -14.479 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: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -171.357809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.357809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.357809 (E_RNA) where: Base-Base interactions energy: -83.320 where: short stacking energy: -74.542 Base-Backbone interact. energy: -1.343 local terms energy: -86.694391 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -15.823 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: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -170.957730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.957730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.957730 (E_RNA) where: Base-Base interactions energy: -80.713 where: short stacking energy: -80.713 Base-Backbone interact. energy: -0.085 local terms energy: -90.159932 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -11.727 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: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -161.428566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.428566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.428566 (E_RNA) where: Base-Base interactions energy: -76.196 where: short stacking energy: -74.317 Base-Backbone interact. energy: -0.069 local terms energy: -85.163440 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -8.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -162.679641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.679641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.679641 (E_RNA) where: Base-Base interactions energy: -74.928 where: short stacking energy: -70.980 Base-Backbone interact. energy: -0.789 local terms energy: -86.962197 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -13.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -133.191828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.191828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.191828 (E_RNA) where: Base-Base interactions energy: -62.443 where: short stacking energy: -55.283 Base-Backbone interact. energy: -0.466 local terms energy: -70.282756 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -12.380 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: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -119.445323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.445323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.445323 (E_RNA) where: Base-Base interactions energy: -46.040 where: short stacking energy: -46.040 Base-Backbone interact. energy: -0.456 local terms energy: -72.949607 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -11.323 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: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -128.033980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.033980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.033980 (E_RNA) where: Base-Base interactions energy: -56.360 where: short stacking energy: -55.884 Base-Backbone interact. energy: -0.260 local terms energy: -71.414008 where: bonds (distance) C4'-P energy: -11.976 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -13.294 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: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -229.120878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.120878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.120878 (E_RNA) where: Base-Base interactions energy: -115.912 where: short stacking energy: -113.955 Base-Backbone interact. energy: -0.151 local terms energy: -113.057405 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -226.381698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.381698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.381698 (E_RNA) where: Base-Base interactions energy: -111.818 where: short stacking energy: -110.818 Base-Backbone interact. energy: -0.008 local terms energy: -114.554737 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -186.844743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.844743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.844743 (E_RNA) where: Base-Base interactions energy: -90.426 where: short stacking energy: -84.220 Base-Backbone interact. energy: -1.731 local terms energy: -94.687820 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -195.282123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.282123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.282123 (E_RNA) where: Base-Base interactions energy: -94.967 where: short stacking energy: -90.720 Base-Backbone interact. energy: -0.064 local terms energy: -100.250971 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -18.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -173.403287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.403287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.403287 (E_RNA) where: Base-Base interactions energy: -76.124 where: short stacking energy: -76.124 Base-Backbone interact. energy: -0.017 local terms energy: -97.262141 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -160.416893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.416893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.416893 (E_RNA) where: Base-Base interactions energy: -72.019 where: short stacking energy: -72.019 Base-Backbone interact. energy: -0.826 local terms energy: -87.571947 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -15.857 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: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -153.993601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.993601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.993601 (E_RNA) where: Base-Base interactions energy: -75.336 where: short stacking energy: -72.876 Base-Backbone interact. energy: -0.177 local terms energy: -78.480327 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -9.671 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: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -140.029024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.029024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.029024 (E_RNA) where: Base-Base interactions energy: -59.811 where: short stacking energy: -59.755 Base-Backbone interact. energy: -0.218 local terms energy: -80.000224 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -7.912 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: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -149.277851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.277851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.277851 (E_RNA) where: Base-Base interactions energy: -69.099 where: short stacking energy: -69.099 Base-Backbone interact. energy: -0.279 local terms energy: -79.899698 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -10.457 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: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -118.814063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.814063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.814063 (E_RNA) where: Base-Base interactions energy: -51.675 where: short stacking energy: -51.177 Base-Backbone interact. energy: -0.588 local terms energy: -66.551270 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -225.108805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.108805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.108805 (E_RNA) where: Base-Base interactions energy: -110.010 where: short stacking energy: -110.010 Base-Backbone interact. energy: -0.050 local terms energy: -115.049378 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -27.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -212.475442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.475442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.475442 (E_RNA) where: Base-Base interactions energy: -106.493 where: short stacking energy: -97.929 Base-Backbone interact. energy: -0.587 local terms energy: -105.395812 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -19.660 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: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -219.133971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.133971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.133971 (E_RNA) where: Base-Base interactions energy: -110.187 where: short stacking energy: -110.187 Base-Backbone interact. energy: -0.106 local terms energy: -108.841098 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -189.755432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.755432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.755432 (E_RNA) where: Base-Base interactions energy: -95.533 where: short stacking energy: -89.044 Base-Backbone interact. energy: -0.356 local terms energy: -93.866691 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -149.951822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.951822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.951822 (E_RNA) where: Base-Base interactions energy: -66.488 where: short stacking energy: -66.206 Base-Backbone interact. energy: 0.750 local terms energy: -84.213672 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -13.616 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: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -154.138383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.138383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.138383 (E_RNA) where: Base-Base interactions energy: -71.910 where: short stacking energy: -69.891 Base-Backbone interact. energy: -0.048 local terms energy: -82.179793 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -8.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -130.587410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.587410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.587410 (E_RNA) where: Base-Base interactions energy: -49.139 where: short stacking energy: -46.568 Base-Backbone interact. energy: -0.963 local terms energy: -80.484832 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -14.949 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: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -143.648971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.648971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.648971 (E_RNA) where: Base-Base interactions energy: -61.072 where: short stacking energy: -56.062 Base-Backbone interact. energy: -0.480 local terms energy: -82.097006 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -6.295 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: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -129.189772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.189772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.189772 (E_RNA) where: Base-Base interactions energy: -56.409 where: short stacking energy: -56.409 Base-Backbone interact. energy: -0.031 local terms energy: -72.749301 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -3.415 tors. eta vs tors. theta energy: -5.343 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: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -115.666243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.666243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.666243 (E_RNA) where: Base-Base interactions energy: -40.489 where: short stacking energy: -40.073 Base-Backbone interact. energy: -0.139 local terms energy: -75.038388 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -217.898602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.898602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.898602 (E_RNA) where: Base-Base interactions energy: -114.515 where: short stacking energy: -110.916 Base-Backbone interact. energy: -0.049 local terms energy: -103.334690 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -213.465738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.465738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.465738 (E_RNA) where: Base-Base interactions energy: -106.909 where: short stacking energy: -95.091 Base-Backbone interact. energy: -0.088 local terms energy: -106.469152 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -16.716 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: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -206.102393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.102393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.102393 (E_RNA) where: Base-Base interactions energy: -102.488 where: short stacking energy: -95.254 Base-Backbone interact. energy: -1.091 local terms energy: -102.523013 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -184.451961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.451961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.451961 (E_RNA) where: Base-Base interactions energy: -89.367 where: short stacking energy: -87.445 Base-Backbone interact. energy: -0.027 local terms energy: -95.057476 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -17.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -165.890603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.890603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.890603 (E_RNA) where: Base-Base interactions energy: -75.054 where: short stacking energy: -71.248 Base-Backbone interact. energy: 0.903 local terms energy: -91.739825 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -14.148 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: 464 Temperature: 1.150000 Total energy: -161.238259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.238259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.238259 (E_RNA) where: Base-Base interactions energy: -68.380 where: short stacking energy: -68.480 Base-Backbone interact. energy: -0.269 local terms energy: -92.588932 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -17.442 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: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -137.387200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.387200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.387200 (E_RNA) where: Base-Base interactions energy: -60.752 where: short stacking energy: -57.771 Base-Backbone interact. energy: -0.367 local terms energy: -76.267950 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -11.100 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -3.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -120.992079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.992079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.992079 (E_RNA) where: Base-Base interactions energy: -41.917 where: short stacking energy: -41.917 Base-Backbone interact. energy: -0.265 local terms energy: -78.809526 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -121.605996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.605996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.605996 (E_RNA) where: Base-Base interactions energy: -52.518 where: short stacking energy: -52.518 Base-Backbone interact. energy: -0.124 local terms energy: -68.964492 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -5.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -110.604873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.604873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.604873 (E_RNA) where: Base-Base interactions energy: -42.336 where: short stacking energy: -42.336 Base-Backbone interact. energy: -0.582 local terms energy: -67.686956 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: 3.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -223.891993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.891993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.891993 (E_RNA) where: Base-Base interactions energy: -115.546 where: short stacking energy: -112.448 Base-Backbone interact. energy: -0.038 local terms energy: -108.308528 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -212.163633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.163633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.163633 (E_RNA) where: Base-Base interactions energy: -117.955 where: short stacking energy: -98.744 Base-Backbone interact. energy: 0.714 local terms energy: -94.923068 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -200.140331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.140331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.140331 (E_RNA) where: Base-Base interactions energy: -103.026 where: short stacking energy: -103.026 Base-Backbone interact. energy: -0.051 local terms energy: -97.063575 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -22.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -202.606481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.606481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.606481 (E_RNA) where: Base-Base interactions energy: -106.740 where: short stacking energy: -96.473 Base-Backbone interact. energy: -0.025 local terms energy: -95.841603 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -17.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -176.700113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.700113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.700113 (E_RNA) where: Base-Base interactions energy: -80.212 where: short stacking energy: -79.554 Base-Backbone interact. energy: -0.182 local terms energy: -96.306131 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -13.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -139.967945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.967945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.967945 (E_RNA) where: Base-Base interactions energy: -57.789 where: short stacking energy: -57.789 Base-Backbone interact. energy: -0.292 local terms energy: -81.886848 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -7.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -148.469987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.469987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.469987 (E_RNA) where: Base-Base interactions energy: -63.817 where: short stacking energy: -63.817 Base-Backbone interact. energy: -0.825 local terms energy: -83.828594 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -7.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -154.079996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.079996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.079996 (E_RNA) where: Base-Base interactions energy: -71.123 where: short stacking energy: -68.649 Base-Backbone interact. energy: -0.164 local terms energy: -82.792435 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -133.908519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.908519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.908519 (E_RNA) where: Base-Base interactions energy: -67.443 where: short stacking energy: -67.443 Base-Backbone interact. energy: -0.005 local terms energy: -66.460722 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -9.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -124.405437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.405437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.405437 (E_RNA) where: Base-Base interactions energy: -52.994 where: short stacking energy: -52.842 Base-Backbone interact. energy: -0.430 local terms energy: -70.980854 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -5.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -229.151807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.151807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.151807 (E_RNA) where: Base-Base interactions energy: -118.171 where: short stacking energy: -100.383 Base-Backbone interact. energy: -0.774 local terms energy: -110.206750 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -17.516 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: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -216.751142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.751142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.751142 (E_RNA) where: Base-Base interactions energy: -117.801 where: short stacking energy: -116.700 Base-Backbone interact. energy: -0.012 local terms energy: -98.938544 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -26.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -206.925932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.925932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.925932 (E_RNA) where: Base-Base interactions energy: -108.030 where: short stacking energy: -95.647 Base-Backbone interact. energy: -0.480 local terms energy: -98.416586 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -21.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -206.923437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.923437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.923437 (E_RNA) where: Base-Base interactions energy: -111.178 where: short stacking energy: -106.913 Base-Backbone interact. energy: -0.284 local terms energy: -95.461433 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -178.610402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.610402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.610402 (E_RNA) where: Base-Base interactions energy: -83.372 where: short stacking energy: -80.212 Base-Backbone interact. energy: 0.028 local terms energy: -95.267304 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -15.852 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: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -142.481935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.481935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.481935 (E_RNA) where: Base-Base interactions energy: -58.073 where: short stacking energy: -58.073 Base-Backbone interact. energy: -0.135 local terms energy: -84.273666 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -10.818 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: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -145.718438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.718438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.718438 (E_RNA) where: Base-Base interactions energy: -71.640 where: short stacking energy: -68.583 Base-Backbone interact. energy: 1.356 local terms energy: -75.434815 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -12.494 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: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -135.104674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.104674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.104674 (E_RNA) where: Base-Base interactions energy: -60.858 where: short stacking energy: -60.858 Base-Backbone interact. energy: -0.789 local terms energy: -73.458000 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -129.741555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.741555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.741555 (E_RNA) where: Base-Base interactions energy: -61.114 where: short stacking energy: -57.719 Base-Backbone interact. energy: -1.419 local terms energy: -67.208403 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -6.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -129.456838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.456838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.456838 (E_RNA) where: Base-Base interactions energy: -59.833 where: short stacking energy: -53.796 Base-Backbone interact. energy: -0.577 local terms energy: -69.046338 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -10.434 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: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -231.123900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.123900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.123900 (E_RNA) where: Base-Base interactions energy: -121.506 where: short stacking energy: -117.594 Base-Backbone interact. energy: -0.462 local terms energy: -109.155912 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -225.990127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.990127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.990127 (E_RNA) where: Base-Base interactions energy: -118.668 where: short stacking energy: -117.927 Base-Backbone interact. energy: -0.084 local terms energy: -107.238048 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -183.644031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.644031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.644031 (E_RNA) where: Base-Base interactions energy: -87.495 where: short stacking energy: -87.495 Base-Backbone interact. energy: -0.026 local terms energy: -96.122837 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -18.517 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: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -174.144502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.144502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.144502 (E_RNA) where: Base-Base interactions energy: -71.540 where: short stacking energy: -70.413 Base-Backbone interact. energy: -0.171 local terms energy: -102.433665 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -13.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -157.987400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.987400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.987400 (E_RNA) where: Base-Base interactions energy: -73.360 where: short stacking energy: -73.142 Base-Backbone interact. energy: 0.735 local terms energy: -85.362228 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -13.229 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: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -152.722351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.722351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.722351 (E_RNA) where: Base-Base interactions energy: -68.026 where: short stacking energy: -68.026 Base-Backbone interact. energy: 0.618 local terms energy: -85.313684 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -12.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -148.498727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.498727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.498727 (E_RNA) where: Base-Base interactions energy: -67.027 where: short stacking energy: -67.027 Base-Backbone interact. energy: -0.204 local terms energy: -81.267893 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -10.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -134.618124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.618124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.618124 (E_RNA) where: Base-Base interactions energy: -49.805 where: short stacking energy: -45.990 Base-Backbone interact. energy: -0.524 local terms energy: -84.288734 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -4.291 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: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -123.316584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.316584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.316584 (E_RNA) where: Base-Base interactions energy: -58.037 where: short stacking energy: -56.429 Base-Backbone interact. energy: -0.553 local terms energy: -64.727448 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -4.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -130.611590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.611590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.611590 (E_RNA) where: Base-Base interactions energy: -47.651 where: short stacking energy: -47.651 Base-Backbone interact. energy: -0.433 local terms energy: -82.527090 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -8.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -246.235606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.235606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.235606 (E_RNA) where: Base-Base interactions energy: -137.523 where: short stacking energy: -108.265 Base-Backbone interact. energy: -2.243 local terms energy: -106.469206 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -223.040748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.040748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.040748 (E_RNA) where: Base-Base interactions energy: -115.448 where: short stacking energy: -108.357 Base-Backbone interact. energy: -0.008 local terms energy: -107.584006 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -186.768908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.768908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.768908 (E_RNA) where: Base-Base interactions energy: -86.107 where: short stacking energy: -81.316 Base-Backbone interact. energy: -1.020 local terms energy: -99.642112 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -188.348216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.348216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.348216 (E_RNA) where: Base-Base interactions energy: -91.869 where: short stacking energy: -87.603 Base-Backbone interact. energy: 2.438 local terms energy: -98.916840 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -185.546944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.546944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.546944 (E_RNA) where: Base-Base interactions energy: -94.382 where: short stacking energy: -94.072 Base-Backbone interact. energy: -0.160 local terms energy: -91.005257 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -16.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -172.136558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.136558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.136558 (E_RNA) where: Base-Base interactions energy: -78.342 where: short stacking energy: -78.342 Base-Backbone interact. energy: -0.069 local terms energy: -93.725560 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -13.441 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: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -141.639881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.639881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.639881 (E_RNA) where: Base-Base interactions energy: -64.693 where: short stacking energy: -64.693 Base-Backbone interact. energy: -0.175 local terms energy: -76.771395 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -14.392 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: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -139.776339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.776339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.776339 (E_RNA) where: Base-Base interactions energy: -64.517 where: short stacking energy: -60.282 Base-Backbone interact. energy: -0.822 local terms energy: -74.437339 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -4.497 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: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -139.942305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.942305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.942305 (E_RNA) where: Base-Base interactions energy: -65.989 where: short stacking energy: -65.989 Base-Backbone interact. energy: -0.201 local terms energy: -73.752972 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -10.715 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -12.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -121.187595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.187595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.187595 (E_RNA) where: Base-Base interactions energy: -49.575 where: short stacking energy: -46.139 Base-Backbone interact. energy: 1.365 local terms energy: -72.977809 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -250.467206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.467206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.467206 (E_RNA) where: Base-Base interactions energy: -133.055 where: short stacking energy: -119.597 Base-Backbone interact. energy: -0.041 local terms energy: -117.370655 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -210.725444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.725444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.725444 (E_RNA) where: Base-Base interactions energy: -107.690 where: short stacking energy: -107.690 Base-Backbone interact. energy: -0.221 local terms energy: -102.814086 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -209.221013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.221013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.221013 (E_RNA) where: Base-Base interactions energy: -101.109 where: short stacking energy: -101.109 Base-Backbone interact. energy: -0.034 local terms energy: -108.078619 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -21.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -207.877422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.877422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.877422 (E_RNA) where: Base-Base interactions energy: -105.164 where: short stacking energy: -97.935 Base-Backbone interact. energy: -0.029 local terms energy: -102.684321 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -171.542518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.542518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.542518 (E_RNA) where: Base-Base interactions energy: -76.591 where: short stacking energy: -76.591 Base-Backbone interact. energy: -0.960 local terms energy: -93.991240 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -160.324644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.324644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.324644 (E_RNA) where: Base-Base interactions energy: -75.612 where: short stacking energy: -75.500 Base-Backbone interact. energy: -0.005 local terms energy: -84.707721 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -14.983 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: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -144.792965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.792965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.792965 (E_RNA) where: Base-Base interactions energy: -55.290 where: short stacking energy: -55.290 Base-Backbone interact. energy: -0.003 local terms energy: -89.499927 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -12.855 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: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -140.650734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.650734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.650734 (E_RNA) where: Base-Base interactions energy: -56.487 where: short stacking energy: -49.301 Base-Backbone interact. energy: -0.425 local terms energy: -83.738112 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -5.233 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: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -123.352952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.352952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.352952 (E_RNA) where: Base-Base interactions energy: -59.838 where: short stacking energy: -59.838 Base-Backbone interact. energy: 0.334 local terms energy: -63.849098 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -10.861 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -121.392119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.392119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.392119 (E_RNA) where: Base-Base interactions energy: -50.359 where: short stacking energy: -46.447 Base-Backbone interact. energy: 1.226 local terms energy: -72.258694 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -245.919340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.919340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.919340 (E_RNA) where: Base-Base interactions energy: -139.103 where: short stacking energy: -118.935 Base-Backbone interact. energy: 1.226 local terms energy: -108.042145 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -223.195327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.195327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.195327 (E_RNA) where: Base-Base interactions energy: -107.188 where: short stacking energy: -107.188 Base-Backbone interact. energy: -0.052 local terms energy: -115.955389 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -212.762334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.762334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.762334 (E_RNA) where: Base-Base interactions energy: -100.038 where: short stacking energy: -98.131 Base-Backbone interact. energy: -0.126 local terms energy: -112.598488 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -170.274406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.274406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.274406 (E_RNA) where: Base-Base interactions energy: -77.100 where: short stacking energy: -75.701 Base-Backbone interact. energy: -0.221 local terms energy: -92.953621 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -10.075 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: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -165.927020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.927020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.927020 (E_RNA) where: Base-Base interactions energy: -72.611 where: short stacking energy: -70.320 Base-Backbone interact. energy: -0.153 local terms energy: -93.162352 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -11.934 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: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -166.668259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.668259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.668259 (E_RNA) where: Base-Base interactions energy: -83.564 where: short stacking energy: -82.035 Base-Backbone interact. energy: -0.474 local terms energy: -82.630730 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -12.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -144.577637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.577637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.577637 (E_RNA) where: Base-Base interactions energy: -67.160 where: short stacking energy: -63.599 Base-Backbone interact. energy: -0.946 local terms energy: -76.471412 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -7.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -148.240071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.240071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.240071 (E_RNA) where: Base-Base interactions energy: -63.907 where: short stacking energy: -62.636 Base-Backbone interact. energy: -0.037 local terms energy: -84.296209 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -9.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -120.551986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.551986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.551986 (E_RNA) where: Base-Base interactions energy: -44.406 where: short stacking energy: -44.406 Base-Backbone interact. energy: -0.259 local terms energy: -75.886986 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -12.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -128.360665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.360665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.360665 (E_RNA) where: Base-Base interactions energy: -52.081 where: short stacking energy: -51.603 Base-Backbone interact. energy: -0.131 local terms energy: -76.147914 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -4.927 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: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -255.604594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.604594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.604594 (E_RNA) where: Base-Base interactions energy: -133.738 where: short stacking energy: -117.012 Base-Backbone interact. energy: -0.475 local terms energy: -121.391786 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -29.649 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: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -228.172100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.172100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.172100 (E_RNA) where: Base-Base interactions energy: -124.372 where: short stacking energy: -124.372 Base-Backbone interact. energy: -0.100 local terms energy: -103.699997 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -197.446301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.446301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.446301 (E_RNA) where: Base-Base interactions energy: -103.789 where: short stacking energy: -102.737 Base-Backbone interact. energy: -0.233 local terms energy: -93.424481 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -14.832 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: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -188.577707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.577707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.577707 (E_RNA) where: Base-Base interactions energy: -86.755 where: short stacking energy: -86.755 Base-Backbone interact. energy: -0.093 local terms energy: -101.729491 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -163.000080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.000080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.000080 (E_RNA) where: Base-Base interactions energy: -70.784 where: short stacking energy: -70.784 Base-Backbone interact. energy: 1.778 local terms energy: -93.993772 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -10.995 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: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -171.536834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.536834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.536834 (E_RNA) where: Base-Base interactions energy: -76.462 where: short stacking energy: -69.332 Base-Backbone interact. energy: -0.561 local terms energy: -94.514601 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -13.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -152.827329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.827329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.827329 (E_RNA) where: Base-Base interactions energy: -71.477 where: short stacking energy: -71.313 Base-Backbone interact. energy: -0.072 local terms energy: -81.278778 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -13.867 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: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -124.560721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.560721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.560721 (E_RNA) where: Base-Base interactions energy: -45.478 where: short stacking energy: -44.603 Base-Backbone interact. energy: -0.382 local terms energy: -78.700579 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -6.548 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: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -129.420839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.420839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.420839 (E_RNA) where: Base-Base interactions energy: -55.967 where: short stacking energy: -53.848 Base-Backbone interact. energy: -0.057 local terms energy: -73.396218 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -116.093287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.093287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.093287 (E_RNA) where: Base-Base interactions energy: -55.446 where: short stacking energy: -53.695 Base-Backbone interact. energy: -0.200 local terms energy: -60.446743 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -8.227 flat angles P-C4'-P energy: -4.673 tors. eta vs tors. theta energy: -3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -260.344518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.344518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.344518 (E_RNA) where: Base-Base interactions energy: -137.455 where: short stacking energy: -128.483 Base-Backbone interact. energy: -0.284 local terms energy: -122.605202 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -229.869245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.869245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.869245 (E_RNA) where: Base-Base interactions energy: -117.670 where: short stacking energy: -114.733 Base-Backbone interact. energy: -0.083 local terms energy: -112.116677 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -211.375181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.375181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.375181 (E_RNA) where: Base-Base interactions energy: -107.285 where: short stacking energy: -107.285 Base-Backbone interact. energy: -0.157 local terms energy: -103.933829 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -189.537723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.537723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.537723 (E_RNA) where: Base-Base interactions energy: -86.959 where: short stacking energy: -83.034 Base-Backbone interact. energy: -0.041 local terms energy: -102.538545 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -177.380309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.380309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.380309 (E_RNA) where: Base-Base interactions energy: -80.293 where: short stacking energy: -80.293 Base-Backbone interact. energy: -0.526 local terms energy: -96.561563 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -159.578371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.578371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.578371 (E_RNA) where: Base-Base interactions energy: -75.854 where: short stacking energy: -73.236 Base-Backbone interact. energy: -0.099 local terms energy: -83.624583 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -148.978508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.978508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.978508 (E_RNA) where: Base-Base interactions energy: -66.202 where: short stacking energy: -66.202 Base-Backbone interact. energy: 0.768 local terms energy: -83.543934 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -3.449 tors. eta vs tors. theta energy: -16.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -158.690023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.690023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.690023 (E_RNA) where: Base-Base interactions energy: -70.845 where: short stacking energy: -70.393 Base-Backbone interact. energy: 0.423 local terms energy: -88.267889 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -11.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -133.818230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.818230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.818230 (E_RNA) where: Base-Base interactions energy: -59.373 where: short stacking energy: -58.724 Base-Backbone interact. energy: -0.833 local terms energy: -73.611771 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -3.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -136.046562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.046562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.046562 (E_RNA) where: Base-Base interactions energy: -54.634 where: short stacking energy: -52.851 Base-Backbone interact. energy: -0.139 local terms energy: -81.273257 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -9.282 flat angles P-C4'-P energy: -17.158 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: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -256.756372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.756372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.756372 (E_RNA) where: Base-Base interactions energy: -137.766 where: short stacking energy: -124.279 Base-Backbone interact. energy: -0.246 local terms energy: -118.744839 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -216.940029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.940029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.940029 (E_RNA) where: Base-Base interactions energy: -108.175 where: short stacking energy: -108.175 Base-Backbone interact. energy: -0.166 local terms energy: -108.598922 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -23.962 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: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -190.291551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.291551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.291551 (E_RNA) where: Base-Base interactions energy: -95.817 where: short stacking energy: -94.486 Base-Backbone interact. energy: -0.268 local terms energy: -94.206638 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -16.083 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: 473 Temperature: 1.050000 Total energy: -184.939839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.939839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.939839 (E_RNA) where: Base-Base interactions energy: -92.728 where: short stacking energy: -84.125 Base-Backbone interact. energy: -0.327 local terms energy: -91.885080 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -173.943657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.943657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.943657 (E_RNA) where: Base-Base interactions energy: -79.132 where: short stacking energy: -77.355 Base-Backbone interact. energy: -0.197 local terms energy: -94.614212 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -15.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -163.546777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.546777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.546777 (E_RNA) where: Base-Base interactions energy: -77.202 where: short stacking energy: -77.153 Base-Backbone interact. energy: -0.241 local terms energy: -86.103340 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -151.079979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.079979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.079979 (E_RNA) where: Base-Base interactions energy: -73.530 where: short stacking energy: -70.218 Base-Backbone interact. energy: -0.164 local terms energy: -77.385874 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -10.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -136.322749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.322749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.322749 (E_RNA) where: Base-Base interactions energy: -53.484 where: short stacking energy: -53.484 Base-Backbone interact. energy: 0.059 local terms energy: -82.898719 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -14.884 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: 473 Temperature: 1.300000 Total energy: -130.304742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.304742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.304742 (E_RNA) where: Base-Base interactions energy: -57.794 where: short stacking energy: -54.026 Base-Backbone interact. energy: -0.044 local terms energy: -72.467262 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -1.814 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: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -123.902835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.902835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.902835 (E_RNA) where: Base-Base interactions energy: -51.946 where: short stacking energy: -50.616 Base-Backbone interact. energy: 1.321 local terms energy: -73.278124 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -10.265 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: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -214.842214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.842214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.842214 (E_RNA) where: Base-Base interactions energy: -109.044 where: short stacking energy: -108.573 Base-Backbone interact. energy: -0.637 local terms energy: -105.160787 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -207.315638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.315638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.315638 (E_RNA) where: Base-Base interactions energy: -107.747 where: short stacking energy: -100.019 Base-Backbone interact. energy: -0.208 local terms energy: -99.361149 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -17.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -206.797176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.797176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.797176 (E_RNA) where: Base-Base interactions energy: -104.737 where: short stacking energy: -98.054 Base-Backbone interact. energy: -0.159 local terms energy: -101.901340 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -181.753949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.753949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.753949 (E_RNA) where: Base-Base interactions energy: -89.593 where: short stacking energy: -83.891 Base-Backbone interact. energy: -0.056 local terms energy: -92.104950 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -163.632850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.632850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.632850 (E_RNA) where: Base-Base interactions energy: -83.028 where: short stacking energy: -82.648 Base-Backbone interact. energy: 0.813 local terms energy: -81.418027 where: bonds (distance) C4'-P energy: -9.630 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -14.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -162.178105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.178105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.178105 (E_RNA) where: Base-Base interactions energy: -64.074 where: short stacking energy: -64.074 Base-Backbone interact. energy: 0.147 local terms energy: -98.251579 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -135.162148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.162148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.162148 (E_RNA) where: Base-Base interactions energy: -58.639 where: short stacking energy: -56.419 Base-Backbone interact. energy: -0.530 local terms energy: -75.994024 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -6.485 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: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -149.344582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.344582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.344582 (E_RNA) where: Base-Base interactions energy: -70.827 where: short stacking energy: -70.827 Base-Backbone interact. energy: -0.033 local terms energy: -78.484762 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -12.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -121.748401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.748401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.748401 (E_RNA) where: Base-Base interactions energy: -49.904 where: short stacking energy: -48.013 Base-Backbone interact. energy: 0.045 local terms energy: -71.888943 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -3.545 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: 474 Temperature: 1.350000 Total energy: -135.371416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.371416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.371416 (E_RNA) where: Base-Base interactions energy: -52.362 where: short stacking energy: -48.798 Base-Backbone interact. energy: -1.121 local terms energy: -81.889218 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -225.073818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.073818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.073818 (E_RNA) where: Base-Base interactions energy: -121.551 where: short stacking energy: -97.411 Base-Backbone interact. energy: -1.019 local terms energy: -102.503429 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -12.056 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: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -193.337954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.337954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.337954 (E_RNA) where: Base-Base interactions energy: -99.763 where: short stacking energy: -94.781 Base-Backbone interact. energy: -0.081 local terms energy: -93.493778 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -12.352 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: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -205.422108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.422108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.422108 (E_RNA) where: Base-Base interactions energy: -103.218 where: short stacking energy: -103.218 Base-Backbone interact. energy: -0.014 local terms energy: -102.190421 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -179.077688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.077688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.077688 (E_RNA) where: Base-Base interactions energy: -88.213 where: short stacking energy: -88.213 Base-Backbone interact. energy: -0.061 local terms energy: -90.803471 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -160.915742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.915742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.915742 (E_RNA) where: Base-Base interactions energy: -73.288 where: short stacking energy: -71.737 Base-Backbone interact. energy: -0.474 local terms energy: -87.153352 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -13.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -163.459248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.459248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.459248 (E_RNA) where: Base-Base interactions energy: -83.929 where: short stacking energy: -72.366 Base-Backbone interact. energy: -0.024 local terms energy: -79.505825 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -14.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -140.587894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.587894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.587894 (E_RNA) where: Base-Base interactions energy: -58.088 where: short stacking energy: -53.921 Base-Backbone interact. energy: 1.158 local terms energy: -83.657725 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -9.457 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: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -115.328522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.328522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.328522 (E_RNA) where: Base-Base interactions energy: -48.831 where: short stacking energy: -47.701 Base-Backbone interact. energy: -0.395 local terms energy: -66.102329 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -13.095 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: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -119.998682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.998682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.998682 (E_RNA) where: Base-Base interactions energy: -52.925 where: short stacking energy: -49.162 Base-Backbone interact. energy: -1.259 local terms energy: -65.814794 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: 1.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -115.176741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.176741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.176741 (E_RNA) where: Base-Base interactions energy: -48.141 where: short stacking energy: -46.959 Base-Backbone interact. energy: -0.140 local terms energy: -66.895677 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -7.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -237.428341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.428341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.428341 (E_RNA) where: Base-Base interactions energy: -115.621 where: short stacking energy: -110.913 Base-Backbone interact. energy: -0.399 local terms energy: -121.408076 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -183.669816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.669816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.669816 (E_RNA) where: Base-Base interactions energy: -94.733 where: short stacking energy: -94.401 Base-Backbone interact. energy: -0.053 local terms energy: -88.883384 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -20.366 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: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -211.579684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.579684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.579684 (E_RNA) where: Base-Base interactions energy: -106.125 where: short stacking energy: -105.244 Base-Backbone interact. energy: -0.151 local terms energy: -105.303239 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -170.883447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.883447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.883447 (E_RNA) where: Base-Base interactions energy: -86.977 where: short stacking energy: -83.678 Base-Backbone interact. energy: -0.157 local terms energy: -83.749545 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -17.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -180.849056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.849056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.849056 (E_RNA) where: Base-Base interactions energy: -82.975 where: short stacking energy: -79.442 Base-Backbone interact. energy: -0.410 local terms energy: -97.464341 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -12.075 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: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -160.219093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.219093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.219093 (E_RNA) where: Base-Base interactions energy: -77.205 where: short stacking energy: -76.873 Base-Backbone interact. energy: -0.089 local terms energy: -82.925726 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -15.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -137.133005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.133005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.133005 (E_RNA) where: Base-Base interactions energy: -65.733 where: short stacking energy: -65.585 Base-Backbone interact. energy: 0.170 local terms energy: -71.570088 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -8.435 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: 476 Temperature: 1.250000 Total energy: -138.927509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.927509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.927509 (E_RNA) where: Base-Base interactions energy: -57.047 where: short stacking energy: -57.047 Base-Backbone interact. energy: -0.113 local terms energy: -81.766735 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -11.092 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: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -122.945659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.945659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.945659 (E_RNA) where: Base-Base interactions energy: -46.499 where: short stacking energy: -45.687 Base-Backbone interact. energy: -0.625 local terms energy: -75.822080 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -0.457 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: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -117.191953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.191953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.191953 (E_RNA) where: Base-Base interactions energy: -56.615 where: short stacking energy: -50.407 Base-Backbone interact. energy: -0.404 local terms energy: -60.172593 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: 1.032 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -214.800616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.800616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.800616 (E_RNA) where: Base-Base interactions energy: -113.985 where: short stacking energy: -108.233 Base-Backbone interact. energy: -0.075 local terms energy: -100.741333 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -213.764381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.764381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.764381 (E_RNA) where: Base-Base interactions energy: -104.471 where: short stacking energy: -104.471 Base-Backbone interact. energy: -0.016 local terms energy: -109.277167 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -182.059468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.059468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.059468 (E_RNA) where: Base-Base interactions energy: -84.509 where: short stacking energy: -80.737 Base-Backbone interact. energy: -0.388 local terms energy: -97.162756 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -15.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -171.959010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.959010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.959010 (E_RNA) where: Base-Base interactions energy: -81.914 where: short stacking energy: -81.004 Base-Backbone interact. energy: -1.149 local terms energy: -88.896478 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -13.348 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: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -195.887439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.887439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.887439 (E_RNA) where: Base-Base interactions energy: -100.841 where: short stacking energy: -99.731 Base-Backbone interact. energy: -0.104 local terms energy: -94.942090 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -20.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -154.661449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.661449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.661449 (E_RNA) where: Base-Base interactions energy: -72.508 where: short stacking energy: -71.200 Base-Backbone interact. energy: 0.836 local terms energy: -82.988906 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -11.628 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: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -144.019108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.019108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.019108 (E_RNA) where: Base-Base interactions energy: -70.569 where: short stacking energy: -70.569 Base-Backbone interact. energy: -0.031 local terms energy: -73.419146 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -9.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -121.916994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.916994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.916994 (E_RNA) where: Base-Base interactions energy: -49.037 where: short stacking energy: -41.607 Base-Backbone interact. energy: -1.256 local terms energy: -71.624059 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: 2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -114.829371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.829371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.829371 (E_RNA) where: Base-Base interactions energy: -43.182 where: short stacking energy: -40.977 Base-Backbone interact. energy: -0.435 local terms energy: -71.212482 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -6.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -117.365735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.365735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.365735 (E_RNA) where: Base-Base interactions energy: -37.194 where: short stacking energy: -36.794 Base-Backbone interact. energy: -1.587 local terms energy: -78.584347 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -2.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -217.812069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.812069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.812069 (E_RNA) where: Base-Base interactions energy: -111.923 where: short stacking energy: -111.072 Base-Backbone interact. energy: -0.127 local terms energy: -105.761710 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -26.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -221.514227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.514227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.514227 (E_RNA) where: Base-Base interactions energy: -117.222 where: short stacking energy: -117.222 Base-Backbone interact. energy: -0.135 local terms energy: -104.157249 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -175.892137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.892137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.892137 (E_RNA) where: Base-Base interactions energy: -74.045 where: short stacking energy: -74.045 Base-Backbone interact. energy: -0.294 local terms energy: -101.552533 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -11.680 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: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -156.570378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.570378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.570378 (E_RNA) where: Base-Base interactions energy: -72.731 where: short stacking energy: -68.532 Base-Backbone interact. energy: -0.213 local terms energy: -83.625861 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -6.579 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: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -170.599743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.599743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.599743 (E_RNA) where: Base-Base interactions energy: -83.528 where: short stacking energy: -83.528 Base-Backbone interact. energy: -0.119 local terms energy: -86.952604 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -15.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -176.870895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.870895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.870895 (E_RNA) where: Base-Base interactions energy: -89.069 where: short stacking energy: -86.658 Base-Backbone interact. energy: -0.221 local terms energy: -87.581353 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -15.545 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: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -161.209682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.209682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.209682 (E_RNA) where: Base-Base interactions energy: -70.429 where: short stacking energy: -70.341 Base-Backbone interact. energy: -0.108 local terms energy: -90.672919 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -15.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -140.412277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.412277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.412277 (E_RNA) where: Base-Base interactions energy: -59.433 where: short stacking energy: -58.337 Base-Backbone interact. energy: -0.307 local terms energy: -80.672314 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -10.856 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: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -114.193309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.193309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.193309 (E_RNA) where: Base-Base interactions energy: -50.031 where: short stacking energy: -49.887 Base-Backbone interact. energy: 2.049 local terms energy: -66.210989 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -6.368 tors. eta vs tors. theta energy: -6.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -118.270311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.270311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.270311 (E_RNA) where: Base-Base interactions energy: -49.198 where: short stacking energy: -49.198 Base-Backbone interact. energy: -0.480 local terms energy: -68.592509 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -234.608084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.608084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.608084 (E_RNA) where: Base-Base interactions energy: -127.534 where: short stacking energy: -122.558 Base-Backbone interact. energy: -0.739 local terms energy: -106.335569 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -220.337039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.337039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.337039 (E_RNA) where: Base-Base interactions energy: -114.247 where: short stacking energy: -102.190 Base-Backbone interact. energy: -0.290 local terms energy: -105.800233 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -27.544 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: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -190.406829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.406829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.406829 (E_RNA) where: Base-Base interactions energy: -92.156 where: short stacking energy: -87.603 Base-Backbone interact. energy: 0.815 local terms energy: -99.065571 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -15.953 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: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -199.541328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.541328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.541328 (E_RNA) where: Base-Base interactions energy: -94.132 where: short stacking energy: -94.132 Base-Backbone interact. energy: -0.188 local terms energy: -105.221412 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -21.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -177.252919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.252919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.252919 (E_RNA) where: Base-Base interactions energy: -81.581 where: short stacking energy: -80.728 Base-Backbone interact. energy: -0.090 local terms energy: -95.581311 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -17.849 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: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -169.394217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.394217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.394217 (E_RNA) where: Base-Base interactions energy: -84.841 where: short stacking energy: -84.841 Base-Backbone interact. energy: 2.114 local terms energy: -86.666657 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -13.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -139.092367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.092367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.092367 (E_RNA) where: Base-Base interactions energy: -60.049 where: short stacking energy: -56.830 Base-Backbone interact. energy: -0.452 local terms energy: -78.591765 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -5.196 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: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -133.947211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.947211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.947211 (E_RNA) where: Base-Base interactions energy: -58.810 where: short stacking energy: -55.406 Base-Backbone interact. energy: 0.396 local terms energy: -75.533309 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -6.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -122.738042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.738042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.738042 (E_RNA) where: Base-Base interactions energy: -54.858 where: short stacking energy: -54.023 Base-Backbone interact. energy: -0.250 local terms energy: -67.629804 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -5.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -129.902878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.902878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.902878 (E_RNA) where: Base-Base interactions energy: -61.868 where: short stacking energy: -61.868 Base-Backbone interact. energy: -0.580 local terms energy: -67.455133 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -240.091099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.091099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.091099 (E_RNA) where: Base-Base interactions energy: -125.458 where: short stacking energy: -125.458 Base-Backbone interact. energy: -0.000 local terms energy: -114.632372 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -208.859514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.859514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.859514 (E_RNA) where: Base-Base interactions energy: -107.735 where: short stacking energy: -107.735 Base-Backbone interact. energy: -0.103 local terms energy: -101.022161 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -27.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -197.315100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.315100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.315100 (E_RNA) where: Base-Base interactions energy: -101.596 where: short stacking energy: -97.681 Base-Backbone interact. energy: -0.118 local terms energy: -95.600829 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -175.860858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.860858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.860858 (E_RNA) where: Base-Base interactions energy: -79.586 where: short stacking energy: -78.998 Base-Backbone interact. energy: -0.040 local terms energy: -96.235531 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -12.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -183.296315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.296315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.296315 (E_RNA) where: Base-Base interactions energy: -87.385 where: short stacking energy: -88.052 Base-Backbone interact. energy: -0.057 local terms energy: -95.854966 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -14.196 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: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -164.144789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.144789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.144789 (E_RNA) where: Base-Base interactions energy: -72.564 where: short stacking energy: -66.463 Base-Backbone interact. energy: -0.092 local terms energy: -91.488780 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -12.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -151.563335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.563335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.563335 (E_RNA) where: Base-Base interactions energy: -68.957 where: short stacking energy: -69.000 Base-Backbone interact. energy: -0.017 local terms energy: -82.589978 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -14.672 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: 480 Temperature: 1.250000 Total energy: -133.614572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.614572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.614572 (E_RNA) where: Base-Base interactions energy: -55.993 where: short stacking energy: -55.993 Base-Backbone interact. energy: 0.333 local terms energy: -77.955125 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -5.658 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: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -130.599852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.599852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.599852 (E_RNA) where: Base-Base interactions energy: -62.120 where: short stacking energy: -53.894 Base-Backbone interact. energy: -1.524 local terms energy: -66.956704 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -120.157774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.157774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.157774 (E_RNA) where: Base-Base interactions energy: -50.004 where: short stacking energy: -46.962 Base-Backbone interact. energy: -0.827 local terms energy: -69.326699 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: 0.922 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: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -237.296151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.296151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.296151 (E_RNA) where: Base-Base interactions energy: -123.106 where: short stacking energy: -121.480 Base-Backbone interact. energy: -0.121 local terms energy: -114.069477 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -31.484 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: 481 Temperature: 0.950000 Total energy: -199.909789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.909789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.909789 (E_RNA) where: Base-Base interactions energy: -97.008 where: short stacking energy: -94.444 Base-Backbone interact. energy: -0.653 local terms energy: -102.248676 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -19.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -181.321947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.321947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.321947 (E_RNA) where: Base-Base interactions energy: -94.423 where: short stacking energy: -94.423 Base-Backbone interact. energy: -0.003 local terms energy: -86.895715 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -11.694 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: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -193.602271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.602271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.602271 (E_RNA) where: Base-Base interactions energy: -100.538 where: short stacking energy: -100.538 Base-Backbone interact. energy: -0.080 local terms energy: -92.984136 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -170.421749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.421749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.421749 (E_RNA) where: Base-Base interactions energy: -84.054 where: short stacking energy: -80.387 Base-Backbone interact. energy: -0.023 local terms energy: -86.344896 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -10.278 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: 481 Temperature: 1.150000 Total energy: -149.550712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.550712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.550712 (E_RNA) where: Base-Base interactions energy: -61.611 where: short stacking energy: -61.611 Base-Backbone interact. energy: -0.293 local terms energy: -87.646611 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -6.163 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: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -138.019657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.019657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.019657 (E_RNA) where: Base-Base interactions energy: -60.617 where: short stacking energy: -55.737 Base-Backbone interact. energy: -0.385 local terms energy: -77.017275 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -6.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -139.955305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.955305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.955305 (E_RNA) where: Base-Base interactions energy: -61.901 where: short stacking energy: -60.722 Base-Backbone interact. energy: -0.084 local terms energy: -77.970144 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -12.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -130.086648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.086648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.086648 (E_RNA) where: Base-Base interactions energy: -58.232 where: short stacking energy: -57.680 Base-Backbone interact. energy: -0.006 local terms energy: -71.848545 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -121.566817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.566817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.566817 (E_RNA) where: Base-Base interactions energy: -40.379 where: short stacking energy: -39.312 Base-Backbone interact. energy: -0.044 local terms energy: -81.143334 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -4.198 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: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -216.460512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.460512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.460512 (E_RNA) where: Base-Base interactions energy: -103.494 where: short stacking energy: -103.494 Base-Backbone interact. energy: -0.160 local terms energy: -112.806904 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -24.494 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: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -210.517869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.517869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.517869 (E_RNA) where: Base-Base interactions energy: -105.751 where: short stacking energy: -105.751 Base-Backbone interact. energy: -0.525 local terms energy: -104.242115 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -193.199287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.199287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.199287 (E_RNA) where: Base-Base interactions energy: -94.796 where: short stacking energy: -94.796 Base-Backbone interact. energy: -0.020 local terms energy: -98.383448 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -17.513 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: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -195.666711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.666711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.666711 (E_RNA) where: Base-Base interactions energy: -102.724 where: short stacking energy: -99.171 Base-Backbone interact. energy: -0.008 local terms energy: -92.934708 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -162.007653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.007653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.007653 (E_RNA) where: Base-Base interactions energy: -74.095 where: short stacking energy: -74.187 Base-Backbone interact. energy: -0.126 local terms energy: -87.786680 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -16.272 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: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -160.894740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.894740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.894740 (E_RNA) where: Base-Base interactions energy: -62.804 where: short stacking energy: -62.804 Base-Backbone interact. energy: -0.005 local terms energy: -98.085791 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -18.176 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: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -146.791938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.791938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.791938 (E_RNA) where: Base-Base interactions energy: -62.927 where: short stacking energy: -62.628 Base-Backbone interact. energy: 0.080 local terms energy: -83.945391 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -15.590 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: 482 Temperature: 1.250000 Total energy: -154.880209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.880209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.880209 (E_RNA) where: Base-Base interactions energy: -61.605 where: short stacking energy: -61.605 Base-Backbone interact. energy: -0.104 local terms energy: -93.171380 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -15.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -122.657558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.657558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.657558 (E_RNA) where: Base-Base interactions energy: -51.659 where: short stacking energy: -51.659 Base-Backbone interact. energy: 0.589 local terms energy: -71.587357 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -12.694 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: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -140.856961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.856961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.856961 (E_RNA) where: Base-Base interactions energy: -58.980 where: short stacking energy: -58.980 Base-Backbone interact. energy: -0.344 local terms energy: -81.533159 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -232.749583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.749583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.749583 (E_RNA) where: Base-Base interactions energy: -114.876 where: short stacking energy: -101.605 Base-Backbone interact. energy: -0.247 local terms energy: -117.626087 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -217.661702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.661702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.661702 (E_RNA) where: Base-Base interactions energy: -112.853 where: short stacking energy: -94.923 Base-Backbone interact. energy: -0.361 local terms energy: -104.448014 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -209.872156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.872156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.872156 (E_RNA) where: Base-Base interactions energy: -105.495 where: short stacking energy: -100.228 Base-Backbone interact. energy: -0.272 local terms energy: -104.104767 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -176.731705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.731705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.731705 (E_RNA) where: Base-Base interactions energy: -85.938 where: short stacking energy: -83.408 Base-Backbone interact. energy: -0.447 local terms energy: -90.346736 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -164.830526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.830526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.830526 (E_RNA) where: Base-Base interactions energy: -76.358 where: short stacking energy: -76.358 Base-Backbone interact. energy: -0.079 local terms energy: -88.393219 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -13.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -153.934166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.934166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.934166 (E_RNA) where: Base-Base interactions energy: -65.495 where: short stacking energy: -63.894 Base-Backbone interact. energy: -0.178 local terms energy: -88.261099 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -12.096 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: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -161.482949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.482949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.482949 (E_RNA) where: Base-Base interactions energy: -81.699 where: short stacking energy: -80.949 Base-Backbone interact. energy: -0.128 local terms energy: -79.656185 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -12.111 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: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -167.843583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.843583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.843583 (E_RNA) where: Base-Base interactions energy: -89.059 where: short stacking energy: -87.876 Base-Backbone interact. energy: -1.191 local terms energy: -77.593256 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -12.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -127.496798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.496798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.496798 (E_RNA) where: Base-Base interactions energy: -59.248 where: short stacking energy: -55.459 Base-Backbone interact. energy: -0.702 local terms energy: -67.547278 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -12.150 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: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -116.956926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.956926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.956926 (E_RNA) where: Base-Base interactions energy: -53.348 where: short stacking energy: -50.334 Base-Backbone interact. energy: 0.218 local terms energy: -63.826987 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -5.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -205.717886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.717886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.717886 (E_RNA) where: Base-Base interactions energy: -104.089 where: short stacking energy: -102.984 Base-Backbone interact. energy: -0.195 local terms energy: -101.433704 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -194.027474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.027474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.027474 (E_RNA) where: Base-Base interactions energy: -96.893 where: short stacking energy: -84.168 Base-Backbone interact. energy: 0.551 local terms energy: -97.685294 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -14.168 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: 484 Temperature: 1.000000 Total energy: -175.610092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.610092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.610092 (E_RNA) where: Base-Base interactions energy: -87.639 where: short stacking energy: -85.854 Base-Backbone interact. energy: -0.766 local terms energy: -87.205507 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -11.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -168.989889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.989889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.989889 (E_RNA) where: Base-Base interactions energy: -77.632 where: short stacking energy: -76.538 Base-Backbone interact. energy: 0.891 local terms energy: -92.248623 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -17.652 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: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -164.706708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.706708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.706708 (E_RNA) where: Base-Base interactions energy: -75.553 where: short stacking energy: -72.187 Base-Backbone interact. energy: -0.242 local terms energy: -88.911455 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -154.586979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.586979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.586979 (E_RNA) where: Base-Base interactions energy: -63.947 where: short stacking energy: -64.718 Base-Backbone interact. energy: -1.018 local terms energy: -89.622172 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -11.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -162.313973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.313973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.313973 (E_RNA) where: Base-Base interactions energy: -78.546 where: short stacking energy: -71.342 Base-Backbone interact. energy: -0.415 local terms energy: -83.352967 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -13.386 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: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -141.162843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.162843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.162843 (E_RNA) where: Base-Base interactions energy: -69.554 where: short stacking energy: -68.800 Base-Backbone interact. energy: -0.294 local terms energy: -71.314925 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -14.892 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: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -131.386603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.386603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.386603 (E_RNA) where: Base-Base interactions energy: -52.858 where: short stacking energy: -52.238 Base-Backbone interact. energy: 0.972 local terms energy: -79.500690 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -11.786 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: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -120.757261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.757261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.757261 (E_RNA) where: Base-Base interactions energy: -46.580 where: short stacking energy: -45.632 Base-Backbone interact. energy: 2.346 local terms energy: -76.523492 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -5.506 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: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -219.495182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.495182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.495182 (E_RNA) where: Base-Base interactions energy: -111.644 where: short stacking energy: -111.644 Base-Backbone interact. energy: -0.008 local terms energy: -107.842854 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -29.305 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: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -208.894017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.894017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.894017 (E_RNA) where: Base-Base interactions energy: -102.468 where: short stacking energy: -102.468 Base-Backbone interact. energy: -0.160 local terms energy: -106.266393 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -201.910592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.910592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.910592 (E_RNA) where: Base-Base interactions energy: -106.131 where: short stacking energy: -103.247 Base-Backbone interact. energy: -0.097 local terms energy: -95.681700 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -174.091537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.091537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.091537 (E_RNA) where: Base-Base interactions energy: -84.438 where: short stacking energy: -83.897 Base-Backbone interact. energy: -0.132 local terms energy: -89.521961 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -15.973 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: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -164.543437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.543437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.543437 (E_RNA) where: Base-Base interactions energy: -71.585 where: short stacking energy: -70.526 Base-Backbone interact. energy: 0.586 local terms energy: -93.544013 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -172.852755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.852755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.852755 (E_RNA) where: Base-Base interactions energy: -87.775 where: short stacking energy: -86.546 Base-Backbone interact. energy: -0.110 local terms energy: -84.967987 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -13.798 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: 485 Temperature: 1.200000 Total energy: -148.506947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.506947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.506947 (E_RNA) where: Base-Base interactions energy: -70.293 where: short stacking energy: -70.293 Base-Backbone interact. energy: -0.044 local terms energy: -78.170053 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -12.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -131.273751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.273751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.273751 (E_RNA) where: Base-Base interactions energy: -61.802 where: short stacking energy: -53.922 Base-Backbone interact. energy: -0.262 local terms energy: -69.209427 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -4.341 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: 485 Temperature: 1.300000 Total energy: -134.842923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.842923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.842923 (E_RNA) where: Base-Base interactions energy: -59.173 where: short stacking energy: -57.659 Base-Backbone interact. energy: -0.284 local terms energy: -75.385887 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -112.601422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.601422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.601422 (E_RNA) where: Base-Base interactions energy: -38.558 where: short stacking energy: -39.501 Base-Backbone interact. energy: -0.106 local terms energy: -73.937559 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -3.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -214.285956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.285956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.285956 (E_RNA) where: Base-Base interactions energy: -114.507 where: short stacking energy: -113.079 Base-Backbone interact. energy: -0.015 local terms energy: -99.764337 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -216.724606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.724606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.724606 (E_RNA) where: Base-Base interactions energy: -111.500 where: short stacking energy: -111.500 Base-Backbone interact. energy: 1.894 local terms energy: -107.118792 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -26.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -192.862791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.862791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.862791 (E_RNA) where: Base-Base interactions energy: -102.184 where: short stacking energy: -102.184 Base-Backbone interact. energy: -0.194 local terms energy: -90.484590 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -166.690162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.690162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.690162 (E_RNA) where: Base-Base interactions energy: -69.462 where: short stacking energy: -69.462 Base-Backbone interact. energy: -0.736 local terms energy: -96.492116 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -15.180 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: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -165.937151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.937151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.937151 (E_RNA) where: Base-Base interactions energy: -82.459 where: short stacking energy: -80.677 Base-Backbone interact. energy: -0.486 local terms energy: -82.992736 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -13.497 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: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -160.414192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.414192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.414192 (E_RNA) where: Base-Base interactions energy: -70.657 where: short stacking energy: -70.657 Base-Backbone interact. energy: -0.196 local terms energy: -89.560601 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -12.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -141.909780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.909780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.909780 (E_RNA) where: Base-Base interactions energy: -59.372 where: short stacking energy: -59.372 Base-Backbone interact. energy: -0.191 local terms energy: -82.346401 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -13.238 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: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -135.909992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.909992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.909992 (E_RNA) where: Base-Base interactions energy: -56.082 where: short stacking energy: -56.082 Base-Backbone interact. energy: -0.293 local terms energy: -79.534560 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -7.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -128.428315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.428315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.428315 (E_RNA) where: Base-Base interactions energy: -60.605 where: short stacking energy: -57.288 Base-Backbone interact. energy: 0.094 local terms energy: -67.916437 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -2.325 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: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -117.334981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.334981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.334981 (E_RNA) where: Base-Base interactions energy: -53.432 where: short stacking energy: -50.993 Base-Backbone interact. energy: -0.849 local terms energy: -63.053885 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -3.659 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: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -236.342385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.342385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.342385 (E_RNA) where: Base-Base interactions energy: -119.536 where: short stacking energy: -110.509 Base-Backbone interact. energy: -1.834 local terms energy: -114.972502 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -194.554996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.554996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.554996 (E_RNA) where: Base-Base interactions energy: -99.798 where: short stacking energy: -94.155 Base-Backbone interact. energy: -0.628 local terms energy: -94.128821 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -206.027400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.027400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.027400 (E_RNA) where: Base-Base interactions energy: -107.088 where: short stacking energy: -106.876 Base-Backbone interact. energy: -0.651 local terms energy: -98.288362 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -21.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -182.091084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.091084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.091084 (E_RNA) where: Base-Base interactions energy: -88.418 where: short stacking energy: -88.168 Base-Backbone interact. energy: -0.097 local terms energy: -93.576029 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -178.801845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.801845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.801845 (E_RNA) where: Base-Base interactions energy: -82.557 where: short stacking energy: -77.914 Base-Backbone interact. energy: -0.147 local terms energy: -96.097601 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -16.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -167.936213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.936213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.936213 (E_RNA) where: Base-Base interactions energy: -77.776 where: short stacking energy: -77.776 Base-Backbone interact. energy: -0.063 local terms energy: -90.097560 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -17.232 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: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -158.898357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.898357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.898357 (E_RNA) where: Base-Base interactions energy: -71.145 where: short stacking energy: -70.668 Base-Backbone interact. energy: 1.485 local terms energy: -89.238989 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -11.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -130.151682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.151682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.151682 (E_RNA) where: Base-Base interactions energy: -42.308 where: short stacking energy: -41.177 Base-Backbone interact. energy: -0.113 local terms energy: -87.730924 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -115.433715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.433715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.433715 (E_RNA) where: Base-Base interactions energy: -48.980 where: short stacking energy: -48.980 Base-Backbone interact. energy: -0.583 local terms energy: -65.870306 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -109.887698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.887698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.887698 (E_RNA) where: Base-Base interactions energy: -55.832 where: short stacking energy: -54.723 Base-Backbone interact. energy: -0.361 local terms energy: -53.694562 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: 0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -216.881527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.881527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.881527 (E_RNA) where: Base-Base interactions energy: -111.246 where: short stacking energy: -111.246 Base-Backbone interact. energy: 1.351 local terms energy: -106.987433 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -20.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -215.429745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.429745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.429745 (E_RNA) where: Base-Base interactions energy: -113.442 where: short stacking energy: -104.171 Base-Backbone interact. energy: -1.518 local terms energy: -100.469272 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -177.663829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.663829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.663829 (E_RNA) where: Base-Base interactions energy: -79.602 where: short stacking energy: -74.797 Base-Backbone interact. energy: -0.663 local terms energy: -97.398640 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -16.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -196.587640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.587640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.587640 (E_RNA) where: Base-Base interactions energy: -91.052 where: short stacking energy: -85.944 Base-Backbone interact. energy: -0.607 local terms energy: -104.928534 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -21.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -207.459181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.459181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.459181 (E_RNA) where: Base-Base interactions energy: -105.865 where: short stacking energy: -105.865 Base-Backbone interact. energy: -0.012 local terms energy: -101.582205 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -25.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -172.947361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.947361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.947361 (E_RNA) where: Base-Base interactions energy: -78.209 where: short stacking energy: -78.209 Base-Backbone interact. energy: -0.813 local terms energy: -93.925004 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -14.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -137.693295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.693295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.693295 (E_RNA) where: Base-Base interactions energy: -60.030 where: short stacking energy: -60.030 Base-Backbone interact. energy: -0.101 local terms energy: -77.562653 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -6.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -139.749160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.749160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.749160 (E_RNA) where: Base-Base interactions energy: -55.574 where: short stacking energy: -55.124 Base-Backbone interact. energy: -0.144 local terms energy: -84.031679 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -123.061909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.061909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.061909 (E_RNA) where: Base-Base interactions energy: -47.091 where: short stacking energy: -44.628 Base-Backbone interact. energy: -0.646 local terms energy: -75.324612 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -2.572 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: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -112.787332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.787332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.787332 (E_RNA) where: Base-Base interactions energy: -47.465 where: short stacking energy: -47.465 Base-Backbone interact. energy: 0.352 local terms energy: -65.674490 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -5.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -218.158449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.158449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.158449 (E_RNA) where: Base-Base interactions energy: -116.448 where: short stacking energy: -116.448 Base-Backbone interact. energy: -0.337 local terms energy: -101.372731 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -25.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -220.063521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.063521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.063521 (E_RNA) where: Base-Base interactions energy: -112.556 where: short stacking energy: -105.023 Base-Backbone interact. energy: -0.020 local terms energy: -107.488160 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -199.696235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.696235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.696235 (E_RNA) where: Base-Base interactions energy: -89.360 where: short stacking energy: -89.360 Base-Backbone interact. energy: -0.112 local terms energy: -110.224432 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -14.755 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: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -185.996493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.996493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.996493 (E_RNA) where: Base-Base interactions energy: -91.607 where: short stacking energy: -81.481 Base-Backbone interact. energy: -0.319 local terms energy: -94.070361 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -14.983 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: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -160.703739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.703739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.703739 (E_RNA) where: Base-Base interactions energy: -73.824 where: short stacking energy: -71.149 Base-Backbone interact. energy: 1.939 local terms energy: -88.818570 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -13.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -157.133394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.133394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.133394 (E_RNA) where: Base-Base interactions energy: -80.650 where: short stacking energy: -74.631 Base-Backbone interact. energy: -0.266 local terms energy: -76.217232 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -152.199045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.199045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.199045 (E_RNA) where: Base-Base interactions energy: -74.932 where: short stacking energy: -74.571 Base-Backbone interact. energy: 0.054 local terms energy: -77.320660 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -11.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -122.115105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.115105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.115105 (E_RNA) where: Base-Base interactions energy: -37.609 where: short stacking energy: -37.609 Base-Backbone interact. energy: -0.207 local terms energy: -84.298895 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -8.743 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: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -126.907605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.907605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.907605 (E_RNA) where: Base-Base interactions energy: -48.003 where: short stacking energy: -48.003 Base-Backbone interact. energy: -0.250 local terms energy: -78.654950 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -109.499525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.499525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.499525 (E_RNA) where: Base-Base interactions energy: -50.390 where: short stacking energy: -48.535 Base-Backbone interact. energy: -1.018 local terms energy: -58.091759 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -11.270 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -1.725 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: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -231.334811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.334811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.334811 (E_RNA) where: Base-Base interactions energy: -118.764 where: short stacking energy: -118.467 Base-Backbone interact. energy: -0.013 local terms energy: -112.557635 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -29.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -218.292667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.292667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.292667 (E_RNA) where: Base-Base interactions energy: -113.272 where: short stacking energy: -112.725 Base-Backbone interact. energy: -0.002 local terms energy: -105.019460 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -199.186848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.186848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.186848 (E_RNA) where: Base-Base interactions energy: -95.772 where: short stacking energy: -93.253 Base-Backbone interact. energy: -0.619 local terms energy: -102.796103 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -27.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -202.926893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.926893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.926893 (E_RNA) where: Base-Base interactions energy: -101.333 where: short stacking energy: -98.359 Base-Backbone interact. energy: -1.511 local terms energy: -100.083474 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -14.342 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: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -166.732606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.732606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.732606 (E_RNA) where: Base-Base interactions energy: -89.907 where: short stacking energy: -89.827 Base-Backbone interact. energy: -0.068 local terms energy: -76.757611 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -157.537243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.537243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.537243 (E_RNA) where: Base-Base interactions energy: -75.783 where: short stacking energy: -71.690 Base-Backbone interact. energy: -0.323 local terms energy: -81.431331 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -153.107399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.107399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.107399 (E_RNA) where: Base-Base interactions energy: -76.274 where: short stacking energy: -76.093 Base-Backbone interact. energy: -0.013 local terms energy: -76.820427 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -13.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -128.958013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.958013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.958013 (E_RNA) where: Base-Base interactions energy: -52.479 where: short stacking energy: -51.564 Base-Backbone interact. energy: -0.881 local terms energy: -75.598801 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -7.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -149.272042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.272042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.272042 (E_RNA) where: Base-Base interactions energy: -68.089 where: short stacking energy: -69.001 Base-Backbone interact. energy: -0.746 local terms energy: -80.437054 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -124.902760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.902760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.902760 (E_RNA) where: Base-Base interactions energy: -46.199 where: short stacking energy: -42.146 Base-Backbone interact. energy: -0.778 local terms energy: -77.925667 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -2.105 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: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -218.151649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.151649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.151649 (E_RNA) where: Base-Base interactions energy: -110.249 where: short stacking energy: -105.792 Base-Backbone interact. energy: -0.008 local terms energy: -107.894220 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -25.295 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: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -213.628378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.628378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.628378 (E_RNA) where: Base-Base interactions energy: -99.302 where: short stacking energy: -99.302 Base-Backbone interact. energy: -0.016 local terms energy: -114.309855 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -26.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -210.380924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.380924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.380924 (E_RNA) where: Base-Base interactions energy: -109.119 where: short stacking energy: -106.496 Base-Backbone interact. energy: -0.229 local terms energy: -101.032764 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -20.951 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: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -190.940858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.940858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.940858 (E_RNA) where: Base-Base interactions energy: -97.289 where: short stacking energy: -92.079 Base-Backbone interact. energy: -0.520 local terms energy: -93.131865 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -19.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -180.958201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.958201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.958201 (E_RNA) where: Base-Base interactions energy: -83.316 where: short stacking energy: -82.404 Base-Backbone interact. energy: -1.950 local terms energy: -95.692499 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -17.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -166.927210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.927210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.927210 (E_RNA) where: Base-Base interactions energy: -79.173 where: short stacking energy: -76.154 Base-Backbone interact. energy: -0.329 local terms energy: -87.425266 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -15.426 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: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -132.710525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.710525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.710525 (E_RNA) where: Base-Base interactions energy: -52.689 where: short stacking energy: -53.389 Base-Backbone interact. energy: -0.082 local terms energy: -79.939929 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -6.043 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: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -146.534559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.534559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.534559 (E_RNA) where: Base-Base interactions energy: -61.568 where: short stacking energy: -57.720 Base-Backbone interact. energy: -0.042 local terms energy: -84.925019 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -14.081 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: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -121.774590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.774590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.774590 (E_RNA) where: Base-Base interactions energy: -51.593 where: short stacking energy: -49.628 Base-Backbone interact. energy: 0.389 local terms energy: -70.570950 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -3.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -133.356068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.356068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.356068 (E_RNA) where: Base-Base interactions energy: -56.918 where: short stacking energy: -56.952 Base-Backbone interact. energy: 0.372 local terms energy: -76.809233 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -10.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -224.548278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.548278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.548278 (E_RNA) where: Base-Base interactions energy: -108.715 where: short stacking energy: -108.715 Base-Backbone interact. energy: -0.111 local terms energy: -115.721568 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -204.076246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.076246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.076246 (E_RNA) where: Base-Base interactions energy: -99.978 where: short stacking energy: -99.978 Base-Backbone interact. energy: -0.046 local terms energy: -104.051877 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -190.228019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.228019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.228019 (E_RNA) where: Base-Base interactions energy: -100.160 where: short stacking energy: -92.370 Base-Backbone interact. energy: -0.114 local terms energy: -89.954133 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -15.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -172.950956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.950956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.950956 (E_RNA) where: Base-Base interactions energy: -82.143 where: short stacking energy: -80.859 Base-Backbone interact. energy: -0.379 local terms energy: -90.428506 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -12.088 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: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -162.203892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.203892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.203892 (E_RNA) where: Base-Base interactions energy: -72.282 where: short stacking energy: -72.282 Base-Backbone interact. energy: -0.048 local terms energy: -89.873930 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -12.861 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: 492 Temperature: 1.150000 Total energy: -150.340244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.340244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.340244 (E_RNA) where: Base-Base interactions energy: -64.906 where: short stacking energy: -64.492 Base-Backbone interact. energy: -0.170 local terms energy: -85.263998 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -12.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -133.037254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.037254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.037254 (E_RNA) where: Base-Base interactions energy: -62.723 where: short stacking energy: -57.810 Base-Backbone interact. energy: -0.241 local terms energy: -70.073275 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: 0.158 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: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -145.843823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.843823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.843823 (E_RNA) where: Base-Base interactions energy: -63.793 where: short stacking energy: -62.701 Base-Backbone interact. energy: 0.556 local terms energy: -82.606622 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -11.993 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: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -135.225920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.225920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.225920 (E_RNA) where: Base-Base interactions energy: -65.423 where: short stacking energy: -61.300 Base-Backbone interact. energy: -0.861 local terms energy: -68.941868 where: bonds (distance) C4'-P energy: -9.587 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -9.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -110.004401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.004401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.004401 (E_RNA) where: Base-Base interactions energy: -47.300 where: short stacking energy: -27.244 Base-Backbone interact. energy: -2.006 local terms energy: -60.699162 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -11.989 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: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -222.794352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.794352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.794352 (E_RNA) where: Base-Base interactions energy: -109.023 where: short stacking energy: -107.276 Base-Backbone interact. energy: -0.033 local terms energy: -113.738371 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -31.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -200.335072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.335072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.335072 (E_RNA) where: Base-Base interactions energy: -106.061 where: short stacking energy: -98.662 Base-Backbone interact. energy: -0.226 local terms energy: -94.047541 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -8.038 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: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -192.960333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.960333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.960333 (E_RNA) where: Base-Base interactions energy: -93.836 where: short stacking energy: -93.319 Base-Backbone interact. energy: -0.184 local terms energy: -98.940099 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -21.399 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: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -191.030279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.030279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.030279 (E_RNA) where: Base-Base interactions energy: -102.981 where: short stacking energy: -96.313 Base-Backbone interact. energy: -0.403 local terms energy: -87.646297 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -11.687 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: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -161.477617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.477617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.477617 (E_RNA) where: Base-Base interactions energy: -72.777 where: short stacking energy: -69.465 Base-Backbone interact. energy: -0.929 local terms energy: -87.771506 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -11.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -167.671745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.671745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.671745 (E_RNA) where: Base-Base interactions energy: -75.406 where: short stacking energy: -75.406 Base-Backbone interact. energy: 0.541 local terms energy: -92.806753 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -10.676 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: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -144.740248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.740248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.740248 (E_RNA) where: Base-Base interactions energy: -65.641 where: short stacking energy: -61.777 Base-Backbone interact. energy: -0.454 local terms energy: -78.645962 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -10.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -125.379469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.379469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.379469 (E_RNA) where: Base-Base interactions energy: -51.814 where: short stacking energy: -50.525 Base-Backbone interact. energy: -0.128 local terms energy: -73.436938 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -18.404 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: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -128.599527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.599527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.599527 (E_RNA) where: Base-Base interactions energy: -66.204 where: short stacking energy: -62.573 Base-Backbone interact. energy: -0.183 local terms energy: -62.211700 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -7.405 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: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -117.396068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.396068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.396068 (E_RNA) where: Base-Base interactions energy: -47.570 where: short stacking energy: -46.815 Base-Backbone interact. energy: 0.555 local terms energy: -70.380911 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -231.800313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.800313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.800313 (E_RNA) where: Base-Base interactions energy: -113.341 where: short stacking energy: -113.341 Base-Backbone interact. energy: -0.032 local terms energy: -118.426544 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -206.990968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.990968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.990968 (E_RNA) where: Base-Base interactions energy: -96.137 where: short stacking energy: -91.966 Base-Backbone interact. energy: -0.086 local terms energy: -110.767757 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -205.316272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.316272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.316272 (E_RNA) where: Base-Base interactions energy: -103.827 where: short stacking energy: -102.762 Base-Backbone interact. energy: -0.018 local terms energy: -101.471172 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -192.899640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.899640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.899640 (E_RNA) where: Base-Base interactions energy: -90.611 where: short stacking energy: -90.611 Base-Backbone interact. energy: -0.862 local terms energy: -101.426755 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -174.289013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.289013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.289013 (E_RNA) where: Base-Base interactions energy: -84.535 where: short stacking energy: -81.751 Base-Backbone interact. energy: -0.685 local terms energy: -89.068870 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -13.175 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: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -144.515428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.515428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.515428 (E_RNA) where: Base-Base interactions energy: -62.133 where: short stacking energy: -58.641 Base-Backbone interact. energy: -0.872 local terms energy: -81.510166 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -10.215 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: 494 Temperature: 1.200000 Total energy: -146.403478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.403478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.403478 (E_RNA) where: Base-Base interactions energy: -62.570 where: short stacking energy: -62.283 Base-Backbone interact. energy: -0.824 local terms energy: -83.009192 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -9.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -116.741857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.741857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.741857 (E_RNA) where: Base-Base interactions energy: -51.071 where: short stacking energy: -49.130 Base-Backbone interact. energy: -0.362 local terms energy: -65.308872 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -134.676316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.676316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.676316 (E_RNA) where: Base-Base interactions energy: -56.691 where: short stacking energy: -56.691 Base-Backbone interact. energy: -0.778 local terms energy: -77.206629 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -10.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -131.593075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.593075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.593075 (E_RNA) where: Base-Base interactions energy: -59.658 where: short stacking energy: -59.218 Base-Backbone interact. energy: -0.075 local terms energy: -71.859893 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -8.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -231.014843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.014843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.014843 (E_RNA) where: Base-Base interactions energy: -120.811 where: short stacking energy: -120.811 Base-Backbone interact. energy: -0.435 local terms energy: -109.768414 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -199.700785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.700785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.700785 (E_RNA) where: Base-Base interactions energy: -93.252 where: short stacking energy: -92.364 Base-Backbone interact. energy: -0.048 local terms energy: -106.400706 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -16.673 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: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -200.382530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.382530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.382530 (E_RNA) where: Base-Base interactions energy: -96.918 where: short stacking energy: -95.147 Base-Backbone interact. energy: 0.683 local terms energy: -104.148059 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -20.507 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: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -185.926702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.926702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.926702 (E_RNA) where: Base-Base interactions energy: -85.708 where: short stacking energy: -86.065 Base-Backbone interact. energy: -0.111 local terms energy: -100.107920 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -15.949 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: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -160.979816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.979816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.979816 (E_RNA) where: Base-Base interactions energy: -75.790 where: short stacking energy: -63.504 Base-Backbone interact. energy: -0.270 local terms energy: -84.920279 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -9.243 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: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -163.385622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.385622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.385622 (E_RNA) where: Base-Base interactions energy: -75.293 where: short stacking energy: -75.293 Base-Backbone interact. energy: 0.820 local terms energy: -88.912755 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -145.698174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.698174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.698174 (E_RNA) where: Base-Base interactions energy: -62.515 where: short stacking energy: -62.515 Base-Backbone interact. energy: 0.053 local terms energy: -83.235970 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -9.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -138.963825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.963825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.963825 (E_RNA) where: Base-Base interactions energy: -64.529 where: short stacking energy: -61.336 Base-Backbone interact. energy: -0.254 local terms energy: -74.180649 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -8.665 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: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -128.133273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.133273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.133273 (E_RNA) where: Base-Base interactions energy: -60.571 where: short stacking energy: -57.291 Base-Backbone interact. energy: -0.149 local terms energy: -67.413460 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -148.698015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.698015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.698015 (E_RNA) where: Base-Base interactions energy: -68.202 where: short stacking energy: -65.713 Base-Backbone interact. energy: 0.275 local terms energy: -80.771363 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -15.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -215.143561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.143561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.143561 (E_RNA) where: Base-Base interactions energy: -108.157 where: short stacking energy: -106.324 Base-Backbone interact. energy: -0.020 local terms energy: -106.966147 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -189.069828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.069828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.069828 (E_RNA) where: Base-Base interactions energy: -92.010 where: short stacking energy: -87.141 Base-Backbone interact. energy: -0.120 local terms energy: -96.939323 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -18.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -213.777289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.777289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.777289 (E_RNA) where: Base-Base interactions energy: -109.202 where: short stacking energy: -100.930 Base-Backbone interact. energy: -0.155 local terms energy: -104.420404 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -158.945735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.945735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.945735 (E_RNA) where: Base-Base interactions energy: -74.933 where: short stacking energy: -73.908 Base-Backbone interact. energy: -0.929 local terms energy: -83.084150 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -7.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -197.776491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.776491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.776491 (E_RNA) where: Base-Base interactions energy: -96.031 where: short stacking energy: -93.396 Base-Backbone interact. energy: -0.023 local terms energy: -101.722690 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -16.993 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: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -149.101630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.101630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.101630 (E_RNA) where: Base-Base interactions energy: -70.086 where: short stacking energy: -64.203 Base-Backbone interact. energy: -0.501 local terms energy: -78.514239 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -9.845 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: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -138.033142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.033142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.033142 (E_RNA) where: Base-Base interactions energy: -63.057 where: short stacking energy: -61.938 Base-Backbone interact. energy: -0.302 local terms energy: -74.673899 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -11.730 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -16.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -139.037557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.037557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.037557 (E_RNA) where: Base-Base interactions energy: -55.517 where: short stacking energy: -53.121 Base-Backbone interact. energy: -0.346 local terms energy: -83.174569 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -16.159 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: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -143.145237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.145237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.145237 (E_RNA) where: Base-Base interactions energy: -67.762 where: short stacking energy: -67.762 Base-Backbone interact. energy: -0.055 local terms energy: -75.327870 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -11.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -123.845737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.845737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.845737 (E_RNA) where: Base-Base interactions energy: -46.685 where: short stacking energy: -45.054 Base-Backbone interact. energy: -0.126 local terms energy: -77.035695 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -2.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -222.011520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.011520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.011520 (E_RNA) where: Base-Base interactions energy: -114.567 where: short stacking energy: -110.306 Base-Backbone interact. energy: -0.119 local terms energy: -107.324856 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -247.863738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.863738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.863738 (E_RNA) where: Base-Base interactions energy: -132.838 where: short stacking energy: -130.316 Base-Backbone interact. energy: 0.257 local terms energy: -115.282713 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -190.379575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.379575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.379575 (E_RNA) where: Base-Base interactions energy: -96.897 where: short stacking energy: -96.897 Base-Backbone interact. energy: -0.285 local terms energy: -93.196918 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -11.178 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -196.344813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.344813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.344813 (E_RNA) where: Base-Base interactions energy: -93.475 where: short stacking energy: -92.900 Base-Backbone interact. energy: -0.122 local terms energy: -102.748437 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -17.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -171.593793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.593793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.593793 (E_RNA) where: Base-Base interactions energy: -81.186 where: short stacking energy: -81.186 Base-Backbone interact. energy: -0.041 local terms energy: -90.366686 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -14.238 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: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -154.438919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.438919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.438919 (E_RNA) where: Base-Base interactions energy: -71.682 where: short stacking energy: -71.682 Base-Backbone interact. energy: -0.089 local terms energy: -82.667503 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -9.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -136.453947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.453947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.453947 (E_RNA) where: Base-Base interactions energy: -54.920 where: short stacking energy: -53.013 Base-Backbone interact. energy: -0.528 local terms energy: -81.005909 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -157.026225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.026225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.026225 (E_RNA) where: Base-Base interactions energy: -69.452 where: short stacking energy: -68.514 Base-Backbone interact. energy: -0.319 local terms energy: -87.256175 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -129.309200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.309200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.309200 (E_RNA) where: Base-Base interactions energy: -51.529 where: short stacking energy: -50.694 Base-Backbone interact. energy: -1.232 local terms energy: -76.547906 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -10.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -125.130069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.130069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.130069 (E_RNA) where: Base-Base interactions energy: -51.513 where: short stacking energy: -47.066 Base-Backbone interact. energy: -1.855 local terms energy: -71.761447 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -4.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -228.307351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.307351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.307351 (E_RNA) where: Base-Base interactions energy: -111.955 where: short stacking energy: -111.871 Base-Backbone interact. energy: -0.352 local terms energy: -116.000032 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -218.997991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.997991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.997991 (E_RNA) where: Base-Base interactions energy: -102.029 where: short stacking energy: -101.812 Base-Backbone interact. energy: -0.100 local terms energy: -116.869582 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -203.312347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.312347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.312347 (E_RNA) where: Base-Base interactions energy: -98.179 where: short stacking energy: -96.870 Base-Backbone interact. energy: 2.252 local terms energy: -107.384502 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -203.128105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.128105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.128105 (E_RNA) where: Base-Base interactions energy: -102.263 where: short stacking energy: -93.287 Base-Backbone interact. energy: -0.639 local terms energy: -100.226564 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -154.763805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.763805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.763805 (E_RNA) where: Base-Base interactions energy: -72.144 where: short stacking energy: -71.358 Base-Backbone interact. energy: -0.269 local terms energy: -82.351338 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -153.692820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.692820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.692820 (E_RNA) where: Base-Base interactions energy: -71.813 where: short stacking energy: -70.189 Base-Backbone interact. energy: -0.308 local terms energy: -81.572718 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -15.984 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: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -156.075170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.075170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.075170 (E_RNA) where: Base-Base interactions energy: -61.311 where: short stacking energy: -60.700 Base-Backbone interact. energy: -1.087 local terms energy: -93.677373 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -11.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -128.003617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.003617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.003617 (E_RNA) where: Base-Base interactions energy: -48.223 where: short stacking energy: -48.223 Base-Backbone interact. energy: -0.632 local terms energy: -79.148716 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -15.149 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: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -125.340215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.340215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.340215 (E_RNA) where: Base-Base interactions energy: -53.463 where: short stacking energy: -53.463 Base-Backbone interact. energy: -0.031 local terms energy: -71.846650 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -0.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -125.632992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.632992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.632992 (E_RNA) where: Base-Base interactions energy: -51.395 where: short stacking energy: -51.395 Base-Backbone interact. energy: 3.107 local terms energy: -77.344959 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -2.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -223.609002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.609002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.609002 (E_RNA) where: Base-Base interactions energy: -110.051 where: short stacking energy: -107.229 Base-Backbone interact. energy: 0.335 local terms energy: -113.892431 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -209.002100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.002100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.002100 (E_RNA) where: Base-Base interactions energy: -104.393 where: short stacking energy: -98.728 Base-Backbone interact. energy: -0.308 local terms energy: -104.300884 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -190.729947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.729947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.729947 (E_RNA) where: Base-Base interactions energy: -97.921 where: short stacking energy: -97.921 Base-Backbone interact. energy: -0.055 local terms energy: -92.754245 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -12.877 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: 4, replica: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -213.405359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.405359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.405359 (E_RNA) where: Base-Base interactions energy: -106.159 where: short stacking energy: -102.662 Base-Backbone interact. energy: -0.104 local terms energy: -107.142390 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -169.053896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.053896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.053896 (E_RNA) where: Base-Base interactions energy: -71.485 where: short stacking energy: -71.485 Base-Backbone interact. energy: -0.039 local terms energy: -97.530421 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -164.929889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.929889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.929889 (E_RNA) where: Base-Base interactions energy: -75.951 where: short stacking energy: -75.336 Base-Backbone interact. energy: 0.520 local terms energy: -89.498115 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -157.372775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.372775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.372775 (E_RNA) where: Base-Base interactions energy: -70.818 where: short stacking energy: -70.818 Base-Backbone interact. energy: -0.130 local terms energy: -86.423818 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -16.758 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: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -140.535231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.535231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.535231 (E_RNA) where: Base-Base interactions energy: -62.806 where: short stacking energy: -62.806 Base-Backbone interact. energy: -0.320 local terms energy: -77.409455 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -17.165 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: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -129.403244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.403244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.403244 (E_RNA) where: Base-Base interactions energy: -50.934 where: short stacking energy: -50.934 Base-Backbone interact. energy: -0.195 local terms energy: -78.273415 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -9.050 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: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -127.241922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.241922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.241922 (E_RNA) where: Base-Base interactions energy: -53.739 where: short stacking energy: -53.839 Base-Backbone interact. energy: -0.838 local terms energy: -72.664521 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -4.895 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) out arg RESULTS//1/1-c1c70cf8_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -229.785820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.785820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.785820 (E_RNA) where: Base-Base interactions energy: -120.180 where: short stacking energy: -119.830 Base-Backbone interact. energy: -0.035 local terms energy: -109.570485 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -205.057523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.057523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.057523 (E_RNA) where: Base-Base interactions energy: -98.274 where: short stacking energy: -95.376 Base-Backbone interact. energy: -0.864 local terms energy: -105.919815 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -203.879839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.879839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.879839 (E_RNA) where: Base-Base interactions energy: -101.069 where: short stacking energy: -101.069 Base-Backbone interact. energy: -0.097 local terms energy: -102.714353 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -13.681 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: 500 Temperature: 1.050000 Total energy: -185.310473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.310473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.310473 (E_RNA) where: Base-Base interactions energy: -90.446 where: short stacking energy: -90.446 Base-Backbone interact. energy: -0.304 local terms energy: -94.560899 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -18.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -170.243976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.243976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.243976 (E_RNA) where: Base-Base interactions energy: -89.026 where: short stacking energy: -83.918 Base-Backbone interact. energy: -0.208 local terms energy: -81.010298 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -14.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -161.914832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.914832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.914832 (E_RNA) where: Base-Base interactions energy: -65.813 where: short stacking energy: -65.763 Base-Backbone interact. energy: -0.032 local terms energy: -96.069308 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -154.479305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.479305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.479305 (E_RNA) where: Base-Base interactions energy: -70.661 where: short stacking energy: -68.658 Base-Backbone interact. energy: -0.080 local terms energy: -83.738706 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -132.560194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.560194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.560194 (E_RNA) where: Base-Base interactions energy: -52.112 where: short stacking energy: -52.112 Base-Backbone interact. energy: -0.201 local terms energy: -80.247623 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -8.503 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: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -132.885836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.885836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.885836 (E_RNA) where: Base-Base interactions energy: -62.065 where: short stacking energy: -60.273 Base-Backbone interact. energy: 0.199 local terms energy: -71.019223 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -109.855863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.855863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.855863 (E_RNA) where: Base-Base interactions energy: -43.248 where: short stacking energy: -37.366 Base-Backbone interact. energy: -0.295 local terms energy: -66.312942 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: 5.053 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -237.718350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.718350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.718350 (E_RNA) where: Base-Base interactions energy: -121.105 where: short stacking energy: -121.105 Base-Backbone interact. energy: -0.017 local terms energy: -116.596500 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -222.130232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.130232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.130232 (E_RNA) where: Base-Base interactions energy: -113.061 where: short stacking energy: -112.393 Base-Backbone interact. energy: -0.097 local terms energy: -108.971827 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -190.693949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.693949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.693949 (E_RNA) where: Base-Base interactions energy: -98.016 where: short stacking energy: -90.041 Base-Backbone interact. energy: -0.303 local terms energy: -92.374835 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -194.537679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.537679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.537679 (E_RNA) where: Base-Base interactions energy: -91.556 where: short stacking energy: -90.535 Base-Backbone interact. energy: -0.105 local terms energy: -102.875962 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -162.002721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.002721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.002721 (E_RNA) where: Base-Base interactions energy: -78.850 where: short stacking energy: -78.850 Base-Backbone interact. energy: 0.251 local terms energy: -83.404098 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -10.669 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: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -136.739584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.739584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.739584 (E_RNA) where: Base-Base interactions energy: -53.816 where: short stacking energy: -53.816 Base-Backbone interact. energy: -0.153 local terms energy: -82.770126 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -14.962 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: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -143.401485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.401485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.401485 (E_RNA) where: Base-Base interactions energy: -67.041 where: short stacking energy: -58.724 Base-Backbone interact. energy: 0.773 local terms energy: -77.133652 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -9.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -128.205242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.205242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.205242 (E_RNA) where: Base-Base interactions energy: -68.820 where: short stacking energy: -61.365 Base-Backbone interact. energy: 0.061 local terms energy: -59.446597 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -2.629 tors. eta vs tors. theta energy: -0.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -125.625704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.625704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.625704 (E_RNA) where: Base-Base interactions energy: -58.835 where: short stacking energy: -58.835 Base-Backbone interact. energy: 1.778 local terms energy: -68.569332 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -8.239 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -8.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -103.099247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.099247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.099247 (E_RNA) where: Base-Base interactions energy: -36.629 where: short stacking energy: -36.606 Base-Backbone interact. energy: -0.858 local terms energy: -65.612604 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -3.242 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) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 32937555 moves confirmed later: 38895711 all moves confirmed: 71833266 percent of confirmed moves: 8.979158 current total energy: -177.116052 recalc. total energy: -177.116052 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 33095877 moves confirmed later: 39121451 all moves confirmed: 72217328 percent of confirmed moves: 9.027166 current total energy: -153.092267 recalc. total energy: -153.092267 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 29878826 moves confirmed later: 34680380 all moves confirmed: 64559206 percent of confirmed moves: 8.069901 current total energy: -127.122062 recalc. total energy: -127.122062 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 33176607 moves confirmed later: 39270422 all moves confirmed: 72447029 percent of confirmed moves: 9.055879 current total energy: -133.106912 recalc. total energy: -133.106912 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 30933418 moves confirmed later: 35951107 all moves confirmed: 66884525 percent of confirmed moves: 8.360566 current total energy: -110.160605 recalc. total energy: -110.160605 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 32933620 moves confirmed later: 38901059 all moves confirmed: 71834679 percent of confirmed moves: 8.979335 current total energy: -93.202410 recalc. total energy: -93.202410 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 32070616 moves confirmed later: 37707190 all moves confirmed: 69777806 percent of confirmed moves: 8.722226 current total energy: -103.295835 recalc. total energy: -103.295835 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 32547864 moves confirmed later: 38336150 all moves confirmed: 70884014 percent of confirmed moves: 8.860502 current total energy: -67.569487 recalc. total energy: -67.569487 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 31062752 moves confirmed later: 36194216 all moves confirmed: 67256968 percent of confirmed moves: 8.407121 current total energy: -90.498195 recalc. total energy: -90.498195 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 31448818 moves confirmed later: 36804996 all moves confirmed: 68253814 percent of confirmed moves: 8.531727 current total energy: -54.848581 recalc. total energy: -54.848581 Time of doing 8000000 iterations: 2448.817 seconds