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/1-080691b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-080691b6/inputs/seq.fa: 1 curr_seq: _AGUCUUACUCAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUCUUACUCAAC 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 13 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: 70 n_atoms_counter: 70 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 13.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/1-080691b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-080691b6/inputs/seq.fa: 1 curr_seq: _AGUCUUACUCAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUCUUACUCAAC 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 13 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: 70 n_atoms_counter: 70 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 13.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/1-080691b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-080691b6/inputs/seq.fa: 1 curr_seq: _AGUCUUACUCAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUCUUACUCAAC 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 13 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: 70 n_atoms_counter: 70 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 13.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/1-080691b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-080691b6/inputs/seq.fa: 1 curr_seq: _AGUCUUACUCAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUCUUACUCAAC 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 13 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: 70 n_atoms_counter: 70 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 13.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/1-080691b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-080691b6/inputs/seq.fa: 1 curr_seq: _AGUCUUACUCAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUCUUACUCAAC 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 13 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: 70 n_atoms_counter: 70 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 13.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/1-080691b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-080691b6/inputs/seq.fa: 1 curr_seq: _AGUCUUACUCAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUCUUACUCAAC 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 13 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: 70 n_atoms_counter: 70 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 13.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/1-080691b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-080691b6/inputs/seq.fa: 1 curr_seq: _AGUCUUACUCAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUCUUACUCAAC 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 13 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: 70 n_atoms_counter: 70 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 13.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/1-080691b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-080691b6/inputs/seq.fa: 1 curr_seq: _AGUCUUACUCAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUCUUACUCAAC 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 13 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: 70 n_atoms_counter: 70 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 13.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/1-080691b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-080691b6/inputs/seq.fa: 1 curr_seq: _AGUCUUACUCAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUCUUACUCAAC 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 13 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: 70 n_atoms_counter: 70 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 13.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/1-080691b6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-080691b6/inputs/seq.fa: 1 curr_seq: _AGUCUUACUCAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGUCUUACUCAAC 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 13 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: 70 n_atoms_counter: 70 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 13.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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: -46.298900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.298900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.298900 (E_RNA) where: Base-Base interactions energy: -0.132 where: short stacking energy: -0.132 Base-Backbone interact. energy: -0.000 local terms energy: -46.167001 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -10.918 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -46.298900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.298900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.298900 (E_RNA) where: Base-Base interactions energy: -0.132 where: short stacking energy: -0.132 Base-Backbone interact. energy: -0.000 local terms energy: -46.167001 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -10.918 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -46.298900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.298900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.298900 (E_RNA) where: Base-Base interactions energy: -0.132 where: short stacking energy: -0.132 Base-Backbone interact. energy: -0.000 local terms energy: -46.167001 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -10.918 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -46.298900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.298900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.298900 (E_RNA) where: Base-Base interactions energy: -0.132 where: short stacking energy: -0.132 Base-Backbone interact. energy: -0.000 local terms energy: -46.167001 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -10.918 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -46.298900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.298900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.298900 (E_RNA) where: Base-Base interactions energy: -0.132 where: short stacking energy: -0.132 Base-Backbone interact. energy: -0.000 local terms energy: -46.167001 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -10.918 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -46.298900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.298900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.298900 (E_RNA) where: Base-Base interactions energy: -0.132 where: short stacking energy: -0.132 Base-Backbone interact. energy: -0.000 local terms energy: -46.167001 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -10.918 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -46.298900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.298900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.298900 (E_RNA) where: Base-Base interactions energy: -0.132 where: short stacking energy: -0.132 Base-Backbone interact. energy: -0.000 local terms energy: -46.167001 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -10.918 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -46.298900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.298900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.298900 (E_RNA) where: Base-Base interactions energy: -0.132 where: short stacking energy: -0.132 Base-Backbone interact. energy: -0.000 local terms energy: -46.167001 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -10.918 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -46.298900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.298900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.298900 (E_RNA) where: Base-Base interactions energy: -0.132 where: short stacking energy: -0.132 Base-Backbone interact. energy: -0.000 local terms energy: -46.167001 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -10.918 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -46.298900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.298900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.298900 (E_RNA) where: Base-Base interactions energy: -0.132 where: short stacking energy: -0.132 Base-Backbone interact. energy: -0.000 local terms energy: -46.167001 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -10.918 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -103.225559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.225559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.225559 (E_RNA) where: Base-Base interactions energy: -58.898 where: short stacking energy: -29.129 Base-Backbone interact. energy: -0.004 local terms energy: -44.323768 where: bonds (distance) C4'-P energy: -10.297 bonds (distance) P-C4' energy: -8.523 flat angles C4'-P-C4' energy: -9.506 flat angles P-C4'-P energy: -7.976 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -95.830405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.830405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.830405 (E_RNA) where: Base-Base interactions energy: -46.663 where: short stacking energy: -33.648 Base-Backbone interact. energy: -0.001 local terms energy: -49.166625 where: bonds (distance) C4'-P energy: -11.409 bonds (distance) P-C4' energy: -10.020 flat angles C4'-P-C4' energy: -8.086 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -10.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -105.826450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.826450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.826450 (E_RNA) where: Base-Base interactions energy: -58.098 where: short stacking energy: -30.899 Base-Backbone interact. energy: -0.001 local terms energy: -47.727497 where: bonds (distance) C4'-P energy: -10.544 bonds (distance) P-C4' energy: -10.225 flat angles C4'-P-C4' energy: -9.990 flat angles P-C4'-P energy: -7.653 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -98.142916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.142916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.142916 (E_RNA) where: Base-Base interactions energy: -63.541 where: short stacking energy: -29.694 Base-Backbone interact. energy: -0.202 local terms energy: -34.399866 where: bonds (distance) C4'-P energy: -5.553 bonds (distance) P-C4' energy: -6.112 flat angles C4'-P-C4' energy: -11.481 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: -6.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -66.033880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.033880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.033880 (E_RNA) where: Base-Base interactions energy: -22.167 where: short stacking energy: -22.167 Base-Backbone interact. energy: -0.003 local terms energy: -43.863065 where: bonds (distance) C4'-P energy: -10.242 bonds (distance) P-C4' energy: -10.627 flat angles C4'-P-C4' energy: -8.426 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -61.193870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.193870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.193870 (E_RNA) where: Base-Base interactions energy: -23.229 where: short stacking energy: -22.671 Base-Backbone interact. energy: -0.016 local terms energy: -37.949143 where: bonds (distance) C4'-P energy: -9.397 bonds (distance) P-C4' energy: -10.501 flat angles C4'-P-C4' energy: -9.261 flat angles P-C4'-P energy: -4.683 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -90.932316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.932316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.932316 (E_RNA) where: Base-Base interactions energy: -51.376 where: short stacking energy: -26.113 Base-Backbone interact. energy: -0.133 local terms energy: -39.423740 where: bonds (distance) C4'-P energy: -5.998 bonds (distance) P-C4' energy: -10.701 flat angles C4'-P-C4' energy: -8.135 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -6.670 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -59.483735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.483735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.483735 (E_RNA) where: Base-Base interactions energy: -20.922 where: short stacking energy: -21.422 Base-Backbone interact. energy: -0.016 local terms energy: -38.545854 where: bonds (distance) C4'-P energy: -4.596 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -8.658 flat angles P-C4'-P energy: -7.115 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -58.990120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.990120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.990120 (E_RNA) where: Base-Base interactions energy: -24.274 where: short stacking energy: -17.129 Base-Backbone interact. energy: -0.053 local terms energy: -34.663502 where: bonds (distance) C4'-P energy: -10.251 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -6.224 flat angles P-C4'-P energy: -4.694 tors. eta vs tors. theta energy: -2.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -49.043622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.043622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.043622 (E_RNA) where: Base-Base interactions energy: -17.792 where: short stacking energy: -16.616 Base-Backbone interact. energy: -0.063 local terms energy: -31.188983 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -11.786 flat angles C4'-P-C4' energy: -6.996 flat angles P-C4'-P energy: -3.603 tors. eta vs tors. theta energy: 0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -111.708008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.708008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.708008 (E_RNA) where: Base-Base interactions energy: -65.266 where: short stacking energy: -35.134 Base-Backbone interact. energy: -0.000 local terms energy: -46.441250 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -8.495 flat angles C4'-P-C4' energy: -9.463 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -10.303 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -113.087858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.087858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.087858 (E_RNA) where: Base-Base interactions energy: -65.629 where: short stacking energy: -38.728 Base-Backbone interact. energy: -0.002 local terms energy: -47.456628 where: bonds (distance) C4'-P energy: -8.329 bonds (distance) P-C4' energy: -10.566 flat angles C4'-P-C4' energy: -11.319 flat angles P-C4'-P energy: -6.276 tors. eta vs tors. theta energy: -10.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -74.167457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.167457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.167457 (E_RNA) where: Base-Base interactions energy: -38.057 where: short stacking energy: -28.440 Base-Backbone interact. energy: -0.246 local terms energy: -35.864710 where: bonds (distance) C4'-P energy: -9.124 bonds (distance) P-C4' energy: -10.250 flat angles C4'-P-C4' energy: -8.035 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -114.578263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.578263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.578263 (E_RNA) where: Base-Base interactions energy: -67.343 where: short stacking energy: -31.374 Base-Backbone interact. energy: -0.291 local terms energy: -46.944264 where: bonds (distance) C4'-P energy: -9.319 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -9.391 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -11.139 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -76.656081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.656081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.656081 (E_RNA) where: Base-Base interactions energy: -35.690 where: short stacking energy: -35.690 Base-Backbone interact. energy: -0.001 local terms energy: -40.965525 where: bonds (distance) C4'-P energy: -9.675 bonds (distance) P-C4' energy: -5.008 flat angles C4'-P-C4' energy: -8.880 flat angles P-C4'-P energy: -5.543 tors. eta vs tors. theta energy: -11.859 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -90.653986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.653986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.653986 (E_RNA) where: Base-Base interactions energy: -47.191 where: short stacking energy: -25.521 Base-Backbone interact. energy: -0.111 local terms energy: -43.351838 where: bonds (distance) C4'-P energy: -7.973 bonds (distance) P-C4' energy: -11.557 flat angles C4'-P-C4' energy: -9.930 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -6.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -62.698628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.698628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.698628 (E_RNA) where: Base-Base interactions energy: -22.789 where: short stacking energy: -22.676 Base-Backbone interact. energy: -0.014 local terms energy: -39.896335 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -9.772 flat angles C4'-P-C4' energy: -8.835 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -7.326 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -53.628505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.628505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.628505 (E_RNA) where: Base-Base interactions energy: -18.102 where: short stacking energy: -18.852 Base-Backbone interact. energy: -0.113 local terms energy: -35.413660 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -8.933 flat angles C4'-P-C4' energy: -6.356 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: -4.547 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -53.941896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.941896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.941896 (E_RNA) where: Base-Base interactions energy: -21.473 where: short stacking energy: -21.473 Base-Backbone interact. energy: -0.151 local terms energy: -32.317885 where: bonds (distance) C4'-P energy: -2.091 bonds (distance) P-C4' energy: -10.799 flat angles C4'-P-C4' energy: -8.359 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -59.385685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.385685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.385685 (E_RNA) where: Base-Base interactions energy: -26.116 where: short stacking energy: -17.551 Base-Backbone interact. energy: -0.037 local terms energy: -33.232718 where: bonds (distance) C4'-P energy: -6.760 bonds (distance) P-C4' energy: -10.945 flat angles C4'-P-C4' energy: -9.117 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -109.181705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.181705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.181705 (E_RNA) where: Base-Base interactions energy: -65.571 where: short stacking energy: -29.837 Base-Backbone interact. energy: -0.004 local terms energy: -43.606395 where: bonds (distance) C4'-P energy: -5.527 bonds (distance) P-C4' energy: -11.041 flat angles C4'-P-C4' energy: -11.428 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -120.051347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.051347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.051347 (E_RNA) where: Base-Base interactions energy: -78.031 where: short stacking energy: -39.327 Base-Backbone interact. energy: -0.004 local terms energy: -42.016652 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -7.813 flat angles P-C4'-P energy: -4.908 tors. eta vs tors. theta energy: -9.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -115.388946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.388946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.388946 (E_RNA) where: Base-Base interactions energy: -72.833 where: short stacking energy: -34.731 Base-Backbone interact. energy: -0.085 local terms energy: -42.470679 where: bonds (distance) C4'-P energy: -7.888 bonds (distance) P-C4' energy: -9.771 flat angles C4'-P-C4' energy: -9.877 flat angles P-C4'-P energy: -4.382 tors. eta vs tors. theta energy: -10.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -80.066278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.066278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.066278 (E_RNA) where: Base-Base interactions energy: -38.891 where: short stacking energy: -32.101 Base-Backbone interact. energy: -0.342 local terms energy: -40.833090 where: bonds (distance) C4'-P energy: -6.656 bonds (distance) P-C4' energy: -10.792 flat angles C4'-P-C4' energy: -8.697 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -73.031378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.031378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.031378 (E_RNA) where: Base-Base interactions energy: -37.408 where: short stacking energy: -27.148 Base-Backbone interact. energy: -0.153 local terms energy: -35.470421 where: bonds (distance) C4'-P energy: -5.104 bonds (distance) P-C4' energy: -10.333 flat angles C4'-P-C4' energy: -9.116 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -68.820042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.820042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.820042 (E_RNA) where: Base-Base interactions energy: -26.186 where: short stacking energy: -26.186 Base-Backbone interact. energy: -0.165 local terms energy: -42.469020 where: bonds (distance) C4'-P energy: -11.310 bonds (distance) P-C4' energy: -8.467 flat angles C4'-P-C4' energy: -10.155 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -6.245 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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -73.898918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.898918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.898918 (E_RNA) where: Base-Base interactions energy: -38.642 where: short stacking energy: -21.844 Base-Backbone interact. energy: -0.089 local terms energy: -35.168694 where: bonds (distance) C4'-P energy: -11.008 bonds (distance) P-C4' energy: -10.624 flat angles C4'-P-C4' energy: -7.343 flat angles P-C4'-P energy: -1.734 tors. eta vs tors. theta energy: -4.461 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -63.787123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.787123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.787123 (E_RNA) where: Base-Base interactions energy: -29.602 where: short stacking energy: -16.033 Base-Backbone interact. energy: -0.324 local terms energy: -33.861264 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -4.765 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -3.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -52.637962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.637962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.637962 (E_RNA) where: Base-Base interactions energy: -22.855 where: short stacking energy: -15.102 Base-Backbone interact. energy: -0.094 local terms energy: -29.689578 where: bonds (distance) C4'-P energy: -10.163 bonds (distance) P-C4' energy: -7.750 flat angles C4'-P-C4' energy: -7.015 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: 0.973 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -53.780478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.780478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.780478 (E_RNA) where: Base-Base interactions energy: -17.057 where: short stacking energy: -17.057 Base-Backbone interact. energy: -0.018 local terms energy: -36.705634 where: bonds (distance) C4'-P energy: -9.700 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -8.236 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -112.362494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.362494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.362494 (E_RNA) where: Base-Base interactions energy: -65.604 where: short stacking energy: -35.420 Base-Backbone interact. energy: -0.008 local terms energy: -46.750098 where: bonds (distance) C4'-P energy: -10.313 bonds (distance) P-C4' energy: -9.004 flat angles C4'-P-C4' energy: -10.361 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -8.629 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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -104.636237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.636237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.636237 (E_RNA) where: Base-Base interactions energy: -64.905 where: short stacking energy: -33.041 Base-Backbone interact. energy: -0.818 local terms energy: -38.913417 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -7.463 flat angles P-C4'-P energy: -5.294 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: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -117.046025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.046025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.046025 (E_RNA) where: Base-Base interactions energy: -74.709 where: short stacking energy: -38.702 Base-Backbone interact. energy: 0.129 local terms energy: -42.465699 where: bonds (distance) C4'-P energy: -6.207 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -9.244 flat angles P-C4'-P energy: -8.084 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: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -81.543444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.543444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.543444 (E_RNA) where: Base-Base interactions energy: -43.235 where: short stacking energy: -33.751 Base-Backbone interact. energy: -0.055 local terms energy: -38.253503 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -10.508 flat angles C4'-P-C4' energy: -7.577 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -5.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -75.265273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.265273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.265273 (E_RNA) where: Base-Base interactions energy: -33.138 where: short stacking energy: -33.138 Base-Backbone interact. energy: -0.000 local terms energy: -42.127467 where: bonds (distance) C4'-P energy: -9.016 bonds (distance) P-C4' energy: -8.984 flat angles C4'-P-C4' energy: -8.051 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -9.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -72.111389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.111389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.111389 (E_RNA) where: Base-Base interactions energy: -33.925 where: short stacking energy: -24.281 Base-Backbone interact. energy: -0.180 local terms energy: -38.006295 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -10.551 flat angles C4'-P-C4' energy: -8.429 flat angles P-C4'-P energy: -5.752 tors. eta vs tors. theta energy: -2.420 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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -61.109413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.109413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.109413 (E_RNA) where: Base-Base interactions energy: -25.705 where: short stacking energy: -25.705 Base-Backbone interact. energy: -0.190 local terms energy: -35.214695 where: bonds (distance) C4'-P energy: -4.919 bonds (distance) P-C4' energy: -9.715 flat angles C4'-P-C4' energy: -8.165 flat angles P-C4'-P energy: -4.820 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -56.621694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.621694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.621694 (E_RNA) where: Base-Base interactions energy: -22.098 where: short stacking energy: -22.098 Base-Backbone interact. energy: -0.005 local terms energy: -34.518086 where: bonds (distance) C4'-P energy: -1.973 bonds (distance) P-C4' energy: -9.823 flat angles C4'-P-C4' energy: -6.861 flat angles P-C4'-P energy: -8.032 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: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -61.393679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.393679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.393679 (E_RNA) where: Base-Base interactions energy: -29.078 where: short stacking energy: -29.078 Base-Backbone interact. energy: 0.405 local terms energy: -32.719804 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -8.286 flat angles C4'-P-C4' energy: -9.146 flat angles P-C4'-P energy: -3.280 tors. eta vs tors. theta energy: -5.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -53.763222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.763222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.763222 (E_RNA) where: Base-Base interactions energy: -20.200 where: short stacking energy: -9.996 Base-Backbone interact. energy: -0.021 local terms energy: -33.542396 where: bonds (distance) C4'-P energy: -6.200 bonds (distance) P-C4' energy: -9.707 flat angles C4'-P-C4' energy: -10.775 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -116.746151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.746151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.746151 (E_RNA) where: Base-Base interactions energy: -68.618 where: short stacking energy: -35.509 Base-Backbone interact. energy: -0.011 local terms energy: -48.117515 where: bonds (distance) C4'-P energy: -10.321 bonds (distance) P-C4' energy: -11.278 flat angles C4'-P-C4' energy: -11.000 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -111.406348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.406348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.406348 (E_RNA) where: Base-Base interactions energy: -71.345 where: short stacking energy: -38.381 Base-Backbone interact. energy: -0.001 local terms energy: -40.060009 where: bonds (distance) C4'-P energy: -6.817 bonds (distance) P-C4' energy: -9.388 flat angles C4'-P-C4' energy: -8.208 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -9.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -114.651857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.651857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.651857 (E_RNA) where: Base-Base interactions energy: -64.770 where: short stacking energy: -32.789 Base-Backbone interact. energy: -0.003 local terms energy: -49.878077 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -8.672 flat angles C4'-P-C4' energy: -9.039 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -13.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -75.442717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.442717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.442717 (E_RNA) where: Base-Base interactions energy: -31.844 where: short stacking energy: -20.557 Base-Backbone interact. energy: -1.224 local terms energy: -42.375248 where: bonds (distance) C4'-P energy: -8.052 bonds (distance) P-C4' energy: -11.247 flat angles C4'-P-C4' energy: -9.146 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -5.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -67.300499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.300499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.300499 (E_RNA) where: Base-Base interactions energy: -29.736 where: short stacking energy: -29.632 Base-Backbone interact. energy: 0.088 local terms energy: -37.652421 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -8.113 flat angles C4'-P-C4' energy: -7.792 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -3.078 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: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -79.311582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.311582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.311582 (E_RNA) where: Base-Base interactions energy: -34.838 where: short stacking energy: -34.838 Base-Backbone interact. energy: -0.000 local terms energy: -44.473024 where: bonds (distance) C4'-P energy: -10.283 bonds (distance) P-C4' energy: -8.316 flat angles C4'-P-C4' energy: -8.388 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -11.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -59.766981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.766981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.766981 (E_RNA) where: Base-Base interactions energy: -21.376 where: short stacking energy: -21.376 Base-Backbone interact. energy: -0.078 local terms energy: -38.313551 where: bonds (distance) C4'-P energy: -9.365 bonds (distance) P-C4' energy: -10.150 flat angles C4'-P-C4' energy: -5.850 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -5.583 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: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -75.958218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.958218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.958218 (E_RNA) where: Base-Base interactions energy: -39.682 where: short stacking energy: -28.537 Base-Backbone interact. energy: -0.023 local terms energy: -36.253155 where: bonds (distance) C4'-P energy: -10.217 bonds (distance) P-C4' energy: -9.275 flat angles C4'-P-C4' energy: -9.457 flat angles P-C4'-P energy: -3.221 tors. eta vs tors. theta energy: -4.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -51.816013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.816013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.816013 (E_RNA) where: Base-Base interactions energy: -20.245 where: short stacking energy: -9.622 Base-Backbone interact. energy: 0.374 local terms energy: -31.945655 where: bonds (distance) C4'-P energy: -9.460 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.714 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -53.373743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.373743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.373743 (E_RNA) where: Base-Base interactions energy: -18.099 where: short stacking energy: -18.199 Base-Backbone interact. energy: -0.325 local terms energy: -34.950422 where: bonds (distance) C4'-P energy: -4.081 bonds (distance) P-C4' energy: -11.208 flat angles C4'-P-C4' energy: -8.755 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -4.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -113.936563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.936563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.936563 (E_RNA) where: Base-Base interactions energy: -71.436 where: short stacking energy: -34.447 Base-Backbone interact. energy: -0.086 local terms energy: -42.414849 where: bonds (distance) C4'-P energy: -8.392 bonds (distance) P-C4' energy: -10.426 flat angles C4'-P-C4' energy: -8.820 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -8.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -116.613824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.613824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.613824 (E_RNA) where: Base-Base interactions energy: -71.476 where: short stacking energy: -38.174 Base-Backbone interact. energy: -0.017 local terms energy: -45.120722 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -10.025 flat angles C4'-P-C4' energy: -10.806 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -8.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -110.854708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.854708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.854708 (E_RNA) where: Base-Base interactions energy: -62.589 where: short stacking energy: -30.501 Base-Backbone interact. energy: 0.322 local terms energy: -48.587634 where: bonds (distance) C4'-P energy: -10.006 bonds (distance) P-C4' energy: -11.321 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -4.804 tors. eta vs tors. theta energy: -10.618 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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -71.862782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.862782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.862782 (E_RNA) where: Base-Base interactions energy: -34.231 where: short stacking energy: -28.890 Base-Backbone interact. energy: -0.086 local terms energy: -37.546162 where: bonds (distance) C4'-P energy: -5.899 bonds (distance) P-C4' energy: -9.812 flat angles C4'-P-C4' energy: -8.121 flat angles P-C4'-P energy: -7.378 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: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -68.647651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.647651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.647651 (E_RNA) where: Base-Base interactions energy: -30.730 where: short stacking energy: -18.889 Base-Backbone interact. energy: -0.246 local terms energy: -37.671537 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -8.611 flat angles C4'-P-C4' energy: -9.617 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -2.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -66.279106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.279106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.279106 (E_RNA) where: Base-Base interactions energy: -30.747 where: short stacking energy: -29.128 Base-Backbone interact. energy: -0.183 local terms energy: -35.348993 where: bonds (distance) C4'-P energy: -7.361 bonds (distance) P-C4' energy: -6.717 flat angles C4'-P-C4' energy: -9.131 flat angles P-C4'-P energy: -4.465 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -80.566234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.566234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.566234 (E_RNA) where: Base-Base interactions energy: -34.813 where: short stacking energy: -26.581 Base-Backbone interact. energy: -0.007 local terms energy: -45.746567 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -8.536 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -64.899473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.899473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.899473 (E_RNA) where: Base-Base interactions energy: -26.774 where: short stacking energy: -26.774 Base-Backbone interact. energy: -0.122 local terms energy: -38.003992 where: bonds (distance) C4'-P energy: -10.457 bonds (distance) P-C4' energy: -9.062 flat angles C4'-P-C4' energy: -4.576 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -7.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -58.876990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.876990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.876990 (E_RNA) where: Base-Base interactions energy: -22.098 where: short stacking energy: -22.098 Base-Backbone interact. energy: -0.099 local terms energy: -36.680038 where: bonds (distance) C4'-P energy: -6.819 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -9.976 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -3.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -62.369156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.369156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.369156 (E_RNA) where: Base-Base interactions energy: -24.157 where: short stacking energy: -24.157 Base-Backbone interact. energy: -0.050 local terms energy: -38.162420 where: bonds (distance) C4'-P energy: -9.952 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -8.623 flat angles P-C4'-P energy: -5.226 tors. eta vs tors. theta energy: -5.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -118.329877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.329877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.329877 (E_RNA) where: Base-Base interactions energy: -75.637 where: short stacking energy: -37.345 Base-Backbone interact. energy: -0.011 local terms energy: -42.681130 where: bonds (distance) C4'-P energy: -6.711 bonds (distance) P-C4' energy: -9.746 flat angles C4'-P-C4' energy: -7.694 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -10.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -118.411216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.411216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.411216 (E_RNA) where: Base-Base interactions energy: -81.045 where: short stacking energy: -28.223 Base-Backbone interact. energy: -0.015 local terms energy: -37.351713 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -8.647 flat angles P-C4'-P energy: -1.559 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -120.929866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.929866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.929866 (E_RNA) where: Base-Base interactions energy: -77.085 where: short stacking energy: -41.687 Base-Backbone interact. energy: -0.000 local terms energy: -43.844957 where: bonds (distance) C4'-P energy: -7.013 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -10.207 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -11.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -62.462089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.462089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.462089 (E_RNA) where: Base-Base interactions energy: -24.900 where: short stacking energy: -24.900 Base-Backbone interact. energy: -0.088 local terms energy: -37.473654 where: bonds (distance) C4'-P energy: -5.605 bonds (distance) P-C4' energy: -11.109 flat angles C4'-P-C4' energy: -6.797 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -62.856052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.856052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.856052 (E_RNA) where: Base-Base interactions energy: -26.284 where: short stacking energy: -25.780 Base-Backbone interact. energy: -0.006 local terms energy: -36.565911 where: bonds (distance) C4'-P energy: -6.947 bonds (distance) P-C4' energy: -9.615 flat angles C4'-P-C4' energy: -5.789 flat angles P-C4'-P energy: -6.804 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: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -61.590896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.590896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.590896 (E_RNA) where: Base-Base interactions energy: -22.644 where: short stacking energy: -22.644 Base-Backbone interact. energy: -0.013 local terms energy: -38.933135 where: bonds (distance) C4'-P energy: -8.830 bonds (distance) P-C4' energy: -7.121 flat angles C4'-P-C4' energy: -9.841 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -4.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -57.726149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.726149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.726149 (E_RNA) where: Base-Base interactions energy: -35.832 where: short stacking energy: -27.265 Base-Backbone interact. energy: 0.382 local terms energy: -22.275513 where: bonds (distance) C4'-P energy: -5.945 bonds (distance) P-C4' energy: -9.154 flat angles C4'-P-C4' energy: -7.742 flat angles P-C4'-P energy: 4.447 tors. eta vs tors. theta energy: -3.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -52.898489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.898489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.898489 (E_RNA) where: Base-Base interactions energy: -20.537 where: short stacking energy: -20.537 Base-Backbone interact. energy: -0.065 local terms energy: -32.296720 where: bonds (distance) C4'-P energy: -9.140 bonds (distance) P-C4' energy: -9.912 flat angles C4'-P-C4' energy: -6.563 flat angles P-C4'-P energy: -5.275 tors. eta vs tors. theta energy: -1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -52.019935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.019935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.019935 (E_RNA) where: Base-Base interactions energy: -26.144 where: short stacking energy: -20.160 Base-Backbone interact. energy: 2.386 local terms energy: -28.261111 where: bonds (distance) C4'-P energy: -7.572 bonds (distance) P-C4' energy: -9.691 flat angles C4'-P-C4' energy: -3.203 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -2.744 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: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -62.887617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.887617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.887617 (E_RNA) where: Base-Base interactions energy: -25.728 where: short stacking energy: -15.691 Base-Backbone interact. energy: -0.035 local terms energy: -37.124705 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -10.420 flat angles C4'-P-C4' energy: -7.876 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -1.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -119.376773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.376773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.376773 (E_RNA) where: Base-Base interactions energy: -69.579 where: short stacking energy: -35.418 Base-Backbone interact. energy: -0.024 local terms energy: -49.773542 where: bonds (distance) C4'-P energy: -10.677 bonds (distance) P-C4' energy: -9.634 flat angles C4'-P-C4' energy: -9.371 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -11.330 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: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -122.897590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.897590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.897590 (E_RNA) where: Base-Base interactions energy: -75.896 where: short stacking energy: -39.731 Base-Backbone interact. energy: -0.001 local terms energy: -47.000599 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -10.125 flat angles C4'-P-C4' energy: -10.431 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -11.144 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -110.300794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.300794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.300794 (E_RNA) where: Base-Base interactions energy: -72.393 where: short stacking energy: -23.885 Base-Backbone interact. energy: -0.098 local terms energy: -37.809051 where: bonds (distance) C4'-P energy: -9.380 bonds (distance) P-C4' energy: -10.830 flat angles C4'-P-C4' energy: -10.180 flat angles P-C4'-P energy: -3.926 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -69.181562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.181562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.181562 (E_RNA) where: Base-Base interactions energy: -24.675 where: short stacking energy: -24.675 Base-Backbone interact. energy: -0.083 local terms energy: -44.424379 where: bonds (distance) C4'-P energy: -10.209 bonds (distance) P-C4' energy: -9.879 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -65.198160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.198160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.198160 (E_RNA) where: Base-Base interactions energy: -25.323 where: short stacking energy: -17.983 Base-Backbone interact. energy: -0.107 local terms energy: -39.768695 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -11.274 flat angles C4'-P-C4' energy: -10.604 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -3.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -65.823431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.823431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.823431 (E_RNA) where: Base-Base interactions energy: -25.419 where: short stacking energy: -25.419 Base-Backbone interact. energy: -0.077 local terms energy: -40.327993 where: bonds (distance) C4'-P energy: -9.762 bonds (distance) P-C4' energy: -9.569 flat angles C4'-P-C4' energy: -8.796 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -4.956 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: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -68.061180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.061180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.061180 (E_RNA) where: Base-Base interactions energy: -23.580 where: short stacking energy: -23.580 Base-Backbone interact. energy: -0.028 local terms energy: -44.452910 where: bonds (distance) C4'-P energy: -9.365 bonds (distance) P-C4' energy: -8.473 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -8.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -56.353351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.353351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.353351 (E_RNA) where: Base-Base interactions energy: -21.269 where: short stacking energy: -16.625 Base-Backbone interact. energy: -0.403 local terms energy: -34.681450 where: bonds (distance) C4'-P energy: -8.855 bonds (distance) P-C4' energy: -11.804 flat angles C4'-P-C4' energy: -7.339 flat angles P-C4'-P energy: -4.190 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: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -56.542725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.542725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.542725 (E_RNA) where: Base-Base interactions energy: -21.935 where: short stacking energy: -21.935 Base-Backbone interact. energy: -0.003 local terms energy: -34.604312 where: bonds (distance) C4'-P energy: -7.721 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -9.627 flat angles P-C4'-P energy: -4.725 tors. eta vs tors. theta energy: -4.936 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: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -50.185717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.185717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.185717 (E_RNA) where: Base-Base interactions energy: -14.838 where: short stacking energy: -14.838 Base-Backbone interact. energy: -0.140 local terms energy: -35.207147 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -10.538 flat angles C4'-P-C4' energy: -8.614 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -117.772082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.772082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.772082 (E_RNA) where: Base-Base interactions energy: -73.646 where: short stacking energy: -37.227 Base-Backbone interact. energy: 0.078 local terms energy: -44.203979 where: bonds (distance) C4'-P energy: -7.047 bonds (distance) P-C4' energy: -12.255 flat angles C4'-P-C4' energy: -7.548 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -10.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -111.895458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.895458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.895458 (E_RNA) where: Base-Base interactions energy: -64.284 where: short stacking energy: -33.299 Base-Backbone interact. energy: -2.397 local terms energy: -45.214264 where: bonds (distance) C4'-P energy: -7.795 bonds (distance) P-C4' energy: -11.743 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -8.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -101.446818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.446818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.446818 (E_RNA) where: Base-Base interactions energy: -58.933 where: short stacking energy: -29.833 Base-Backbone interact. energy: -0.000 local terms energy: -42.513188 where: bonds (distance) C4'-P energy: -8.581 bonds (distance) P-C4' energy: -12.255 flat angles C4'-P-C4' energy: -8.793 flat angles P-C4'-P energy: -4.588 tors. eta vs tors. theta energy: -8.296 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: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -95.076597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.076597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.076597 (E_RNA) where: Base-Base interactions energy: -50.143 where: short stacking energy: -28.117 Base-Backbone interact. energy: -0.008 local terms energy: -44.925632 where: bonds (distance) C4'-P energy: -10.607 bonds (distance) P-C4' energy: -10.247 flat angles C4'-P-C4' energy: -10.291 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -5.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -60.317004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.317004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.317004 (E_RNA) where: Base-Base interactions energy: -25.860 where: short stacking energy: -21.912 Base-Backbone interact. energy: -0.717 local terms energy: -33.739986 where: bonds (distance) C4'-P energy: -10.197 bonds (distance) P-C4' energy: -10.615 flat angles C4'-P-C4' energy: -8.818 flat angles P-C4'-P energy: -4.671 tors. eta vs tors. theta energy: 0.562 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: 10 Temperature: 1.150000 Total energy: -63.733073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.733073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.733073 (E_RNA) where: Base-Base interactions energy: -27.999 where: short stacking energy: -27.999 Base-Backbone interact. energy: -0.104 local terms energy: -35.630309 where: bonds (distance) C4'-P energy: -9.120 bonds (distance) P-C4' energy: -9.062 flat angles C4'-P-C4' energy: -9.255 flat angles P-C4'-P energy: -3.209 tors. eta vs tors. theta energy: -4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -59.884269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.884269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.884269 (E_RNA) where: Base-Base interactions energy: -21.204 where: short stacking energy: -21.204 Base-Backbone interact. energy: -0.003 local terms energy: -38.677399 where: bonds (distance) C4'-P energy: -10.271 bonds (distance) P-C4' energy: -9.655 flat angles C4'-P-C4' energy: -7.212 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -5.342 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: 10 Temperature: 1.250000 Total energy: -59.103916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.103916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.103916 (E_RNA) where: Base-Base interactions energy: -30.271 where: short stacking energy: -30.271 Base-Backbone interact. energy: -0.038 local terms energy: -28.794757 where: bonds (distance) C4'-P energy: -3.611 bonds (distance) P-C4' energy: -9.323 flat angles C4'-P-C4' energy: -5.533 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: -3.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -69.931558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.931558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.931558 (E_RNA) where: Base-Base interactions energy: -30.607 where: short stacking energy: -21.619 Base-Backbone interact. energy: 0.529 local terms energy: -39.854027 where: bonds (distance) C4'-P energy: -8.991 bonds (distance) P-C4' energy: -6.759 flat angles C4'-P-C4' energy: -9.140 flat angles P-C4'-P energy: -8.515 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: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -56.687156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.687156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.687156 (E_RNA) where: Base-Base interactions energy: -24.869 where: short stacking energy: -16.502 Base-Backbone interact. energy: -0.014 local terms energy: -31.804014 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -8.246 flat angles C4'-P-C4' energy: -6.795 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -118.218870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.218870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.218870 (E_RNA) where: Base-Base interactions energy: -71.770 where: short stacking energy: -36.454 Base-Backbone interact. energy: -0.000 local terms energy: -46.448338 where: bonds (distance) C4'-P energy: -9.692 bonds (distance) P-C4' energy: -8.238 flat angles C4'-P-C4' energy: -8.747 flat angles P-C4'-P energy: -7.897 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: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -116.671633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.671633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.671633 (E_RNA) where: Base-Base interactions energy: -72.903 where: short stacking energy: -33.084 Base-Backbone interact. energy: -0.022 local terms energy: -43.746655 where: bonds (distance) C4'-P energy: -10.118 bonds (distance) P-C4' energy: -8.345 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -9.266 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: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -83.457915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.457915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.457915 (E_RNA) where: Base-Base interactions energy: -40.227 where: short stacking energy: -29.433 Base-Backbone interact. energy: -0.022 local terms energy: -43.209063 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -11.071 flat angles C4'-P-C4' energy: -11.544 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -5.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -104.732587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.732587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.732587 (E_RNA) where: Base-Base interactions energy: -60.215 where: short stacking energy: -29.069 Base-Backbone interact. energy: -0.000 local terms energy: -44.516988 where: bonds (distance) C4'-P energy: -9.915 bonds (distance) P-C4' energy: -9.715 flat angles C4'-P-C4' energy: -8.696 flat angles P-C4'-P energy: -7.558 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: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -70.460685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.460685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.460685 (E_RNA) where: Base-Base interactions energy: -32.342 where: short stacking energy: -26.792 Base-Backbone interact. energy: -0.039 local terms energy: -38.079326 where: bonds (distance) C4'-P energy: -7.687 bonds (distance) P-C4' energy: -7.206 flat angles C4'-P-C4' energy: -7.500 flat angles P-C4'-P energy: -9.614 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: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -60.416848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.416848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.416848 (E_RNA) where: Base-Base interactions energy: -23.203 where: short stacking energy: -18.653 Base-Backbone interact. energy: -0.000 local terms energy: -37.213807 where: bonds (distance) C4'-P energy: -5.417 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -9.292 flat angles P-C4'-P energy: -4.472 tors. eta vs tors. theta energy: -6.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -61.988300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.988300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.988300 (E_RNA) where: Base-Base interactions energy: -26.255 where: short stacking energy: -21.025 Base-Backbone interact. energy: -0.001 local terms energy: -35.732160 where: bonds (distance) C4'-P energy: -7.225 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -8.310 flat angles P-C4'-P energy: -4.009 tors. eta vs tors. theta energy: -6.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -56.208744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.208744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.208744 (E_RNA) where: Base-Base interactions energy: -17.656 where: short stacking energy: -17.656 Base-Backbone interact. energy: -0.057 local terms energy: -38.495530 where: bonds (distance) C4'-P energy: -10.785 bonds (distance) P-C4' energy: -8.088 flat angles C4'-P-C4' energy: -7.873 flat angles P-C4'-P energy: -6.589 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: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -68.530365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.530365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.530365 (E_RNA) where: Base-Base interactions energy: -28.507 where: short stacking energy: -19.275 Base-Backbone interact. energy: -0.427 local terms energy: -39.596974 where: bonds (distance) C4'-P energy: -9.033 bonds (distance) P-C4' energy: -8.263 flat angles C4'-P-C4' energy: -8.592 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -8.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -50.926555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.926555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.926555 (E_RNA) where: Base-Base interactions energy: -16.237 where: short stacking energy: -16.237 Base-Backbone interact. energy: -0.076 local terms energy: -34.613498 where: bonds (distance) C4'-P energy: -8.163 bonds (distance) P-C4' energy: -8.738 flat angles C4'-P-C4' energy: -8.792 flat angles P-C4'-P energy: -4.786 tors. eta vs tors. theta energy: -4.134 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: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -123.178568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.178568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.178568 (E_RNA) where: Base-Base interactions energy: -79.353 where: short stacking energy: -41.076 Base-Backbone interact. energy: -0.065 local terms energy: -43.760384 where: bonds (distance) C4'-P energy: -9.364 bonds (distance) P-C4' energy: -11.768 flat angles C4'-P-C4' energy: -7.686 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -10.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -114.110193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.110193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.110193 (E_RNA) where: Base-Base interactions energy: -78.552 where: short stacking energy: -27.785 Base-Backbone interact. energy: -0.043 local terms energy: -35.515492 where: bonds (distance) C4'-P energy: -5.573 bonds (distance) P-C4' energy: -10.827 flat angles C4'-P-C4' energy: -5.930 flat angles P-C4'-P energy: -6.890 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: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -74.419057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.419057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.419057 (E_RNA) where: Base-Base interactions energy: -30.095 where: short stacking energy: -18.783 Base-Backbone interact. energy: -0.331 local terms energy: -43.993918 where: bonds (distance) C4'-P energy: -10.693 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -9.087 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -72.948672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.948672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.948672 (E_RNA) where: Base-Base interactions energy: -31.480 where: short stacking energy: -31.480 Base-Backbone interact. energy: -0.006 local terms energy: -41.462881 where: bonds (distance) C4'-P energy: -8.829 bonds (distance) P-C4' energy: -10.718 flat angles C4'-P-C4' energy: -10.312 flat angles P-C4'-P energy: -0.461 tors. eta vs tors. theta energy: -11.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -60.740669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.740669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.740669 (E_RNA) where: Base-Base interactions energy: -26.861 where: short stacking energy: -20.917 Base-Backbone interact. energy: -0.124 local terms energy: -33.755633 where: bonds (distance) C4'-P energy: -8.177 bonds (distance) P-C4' energy: -12.227 flat angles C4'-P-C4' energy: -3.611 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -3.161 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: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -74.411210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.411210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.411210 (E_RNA) where: Base-Base interactions energy: -44.087 where: short stacking energy: -21.584 Base-Backbone interact. energy: -0.123 local terms energy: -30.201685 where: bonds (distance) C4'-P energy: -7.287 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -3.750 flat angles P-C4'-P energy: -4.714 tors. eta vs tors. theta energy: -3.349 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: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -59.694039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.694039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.694039 (E_RNA) where: Base-Base interactions energy: -22.136 where: short stacking energy: -22.136 Base-Backbone interact. energy: -0.061 local terms energy: -37.496437 where: bonds (distance) C4'-P energy: -10.669 bonds (distance) P-C4' energy: -9.154 flat angles C4'-P-C4' energy: -10.695 flat angles P-C4'-P energy: -2.258 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: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -55.882626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.882626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.882626 (E_RNA) where: Base-Base interactions energy: -22.485 where: short stacking energy: -22.485 Base-Backbone interact. energy: -0.106 local terms energy: -33.291383 where: bonds (distance) C4'-P energy: -7.875 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -6.578 flat angles P-C4'-P energy: -3.314 tors. eta vs tors. theta energy: -5.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -47.700253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.700253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.700253 (E_RNA) where: Base-Base interactions energy: -13.457 where: short stacking energy: -11.589 Base-Backbone interact. energy: -0.275 local terms energy: -33.967899 where: bonds (distance) C4'-P energy: -10.230 bonds (distance) P-C4' energy: -9.964 flat angles C4'-P-C4' energy: -9.675 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: 2.886 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: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -60.610974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.610974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.610974 (E_RNA) where: Base-Base interactions energy: -29.354 where: short stacking energy: -29.354 Base-Backbone interact. energy: -0.042 local terms energy: -31.215231 where: bonds (distance) C4'-P energy: -2.090 bonds (distance) P-C4' energy: -8.283 flat angles C4'-P-C4' energy: -7.472 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -6.101 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: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -120.551463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.551463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.551463 (E_RNA) where: Base-Base interactions energy: -71.063 where: short stacking energy: -35.604 Base-Backbone interact. energy: -0.003 local terms energy: -49.484678 where: bonds (distance) C4'-P energy: -10.412 bonds (distance) P-C4' energy: -9.995 flat angles C4'-P-C4' energy: -8.480 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -12.680 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: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -101.607410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.607410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.607410 (E_RNA) where: Base-Base interactions energy: -60.206 where: short stacking energy: -35.384 Base-Backbone interact. energy: -0.119 local terms energy: -41.283017 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -10.436 flat angles C4'-P-C4' energy: -10.810 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -5.889 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: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -104.080216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.080216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.080216 (E_RNA) where: Base-Base interactions energy: -64.534 where: short stacking energy: -32.276 Base-Backbone interact. energy: -0.069 local terms energy: -39.477109 where: bonds (distance) C4'-P energy: -8.135 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -8.691 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -9.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -64.521415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.521415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.521415 (E_RNA) where: Base-Base interactions energy: -22.919 where: short stacking energy: -21.556 Base-Backbone interact. energy: -0.474 local terms energy: -41.128218 where: bonds (distance) C4'-P energy: -7.982 bonds (distance) P-C4' energy: -8.820 flat angles C4'-P-C4' energy: -8.586 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -64.142727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.142727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.142727 (E_RNA) where: Base-Base interactions energy: -30.779 where: short stacking energy: -30.779 Base-Backbone interact. energy: -0.101 local terms energy: -33.262839 where: bonds (distance) C4'-P energy: -9.700 bonds (distance) P-C4' energy: -9.492 flat angles C4'-P-C4' energy: -4.719 flat angles P-C4'-P energy: -4.287 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -72.618467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.618467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.618467 (E_RNA) where: Base-Base interactions energy: -45.713 where: short stacking energy: -20.150 Base-Backbone interact. energy: -0.039 local terms energy: -26.866023 where: bonds (distance) C4'-P energy: -1.246 bonds (distance) P-C4' energy: -8.439 flat angles C4'-P-C4' energy: -9.127 flat angles P-C4'-P energy: -3.611 tors. eta vs tors. theta energy: -4.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -57.818048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.818048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.818048 (E_RNA) where: Base-Base interactions energy: -19.292 where: short stacking energy: -19.292 Base-Backbone interact. energy: -0.102 local terms energy: -38.424151 where: bonds (distance) C4'-P energy: -8.483 bonds (distance) P-C4' energy: -10.587 flat angles C4'-P-C4' energy: -7.048 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -59.027457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.027457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.027457 (E_RNA) where: Base-Base interactions energy: -23.910 where: short stacking energy: -23.651 Base-Backbone interact. energy: -0.330 local terms energy: -34.787285 where: bonds (distance) C4'-P energy: -10.483 bonds (distance) P-C4' energy: -7.715 flat angles C4'-P-C4' energy: -7.554 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -2.754 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: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -52.532087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.532087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.532087 (E_RNA) where: Base-Base interactions energy: -17.934 where: short stacking energy: -17.777 Base-Backbone interact. energy: -0.114 local terms energy: -34.483988 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -11.783 flat angles C4'-P-C4' energy: -7.751 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -1.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -52.733272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.733272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.733272 (E_RNA) where: Base-Base interactions energy: -17.402 where: short stacking energy: -17.402 Base-Backbone interact. energy: -0.025 local terms energy: -35.306826 where: bonds (distance) C4'-P energy: -4.405 bonds (distance) P-C4' energy: -9.415 flat angles C4'-P-C4' energy: -9.738 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -3.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -123.134915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.134915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.134915 (E_RNA) where: Base-Base interactions energy: -77.074 where: short stacking energy: -41.848 Base-Backbone interact. energy: -0.002 local terms energy: -46.059372 where: bonds (distance) C4'-P energy: -6.967 bonds (distance) P-C4' energy: -10.697 flat angles C4'-P-C4' energy: -8.644 flat angles P-C4'-P energy: -8.459 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: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -119.415626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.415626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.415626 (E_RNA) where: Base-Base interactions energy: -68.286 where: short stacking energy: -45.548 Base-Backbone interact. energy: -2.475 local terms energy: -48.654450 where: bonds (distance) C4'-P energy: -9.791 bonds (distance) P-C4' energy: -7.989 flat angles C4'-P-C4' energy: -10.209 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -13.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -79.573134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.573134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.573134 (E_RNA) where: Base-Base interactions energy: -37.921 where: short stacking energy: -37.687 Base-Backbone interact. energy: -0.001 local terms energy: -41.651423 where: bonds (distance) C4'-P energy: -9.833 bonds (distance) P-C4' energy: -9.774 flat angles C4'-P-C4' energy: -7.937 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -112.406673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.406673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.406673 (E_RNA) where: Base-Base interactions energy: -66.393 where: short stacking energy: -33.557 Base-Backbone interact. energy: -0.002 local terms energy: -46.011020 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -9.929 flat angles C4'-P-C4' energy: -7.527 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -9.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -80.425256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.425256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.425256 (E_RNA) where: Base-Base interactions energy: -44.624 where: short stacking energy: -26.791 Base-Backbone interact. energy: -0.010 local terms energy: -35.791328 where: bonds (distance) C4'-P energy: -10.491 bonds (distance) P-C4' energy: -7.817 flat angles C4'-P-C4' energy: -10.658 flat angles P-C4'-P energy: -4.484 tors. eta vs tors. theta energy: -2.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -52.704211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.704211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.704211 (E_RNA) where: Base-Base interactions energy: -20.329 where: short stacking energy: -12.778 Base-Backbone interact. energy: 0.198 local terms energy: -32.572830 where: bonds (distance) C4'-P energy: -7.857 bonds (distance) P-C4' energy: -7.623 flat angles C4'-P-C4' energy: -9.287 flat angles P-C4'-P energy: -3.780 tors. eta vs tors. theta energy: -4.025 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: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -88.758795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.758795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.758795 (E_RNA) where: Base-Base interactions energy: -55.160 where: short stacking energy: -21.710 Base-Backbone interact. energy: -0.284 local terms energy: -33.314553 where: bonds (distance) C4'-P energy: -9.522 bonds (distance) P-C4' energy: -9.249 flat angles C4'-P-C4' energy: -5.268 flat angles P-C4'-P energy: -4.227 tors. eta vs tors. theta energy: -5.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -55.765323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.765323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.765323 (E_RNA) where: Base-Base interactions energy: -22.095 where: short stacking energy: -16.083 Base-Backbone interact. energy: -1.191 local terms energy: -32.480024 where: bonds (distance) C4'-P energy: -9.195 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -9.047 flat angles P-C4'-P energy: -4.294 tors. eta vs tors. theta energy: -0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -56.777598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.777598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.777598 (E_RNA) where: Base-Base interactions energy: -30.365 where: short stacking energy: -16.010 Base-Backbone interact. energy: -0.445 local terms energy: -25.968409 where: bonds (distance) C4'-P energy: -9.149 bonds (distance) P-C4' energy: -10.173 flat angles C4'-P-C4' energy: -3.178 flat angles P-C4'-P energy: -3.419 tors. eta vs tors. theta energy: -0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -59.160108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.160108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.160108 (E_RNA) where: Base-Base interactions energy: -20.166 where: short stacking energy: -19.580 Base-Backbone interact. energy: -0.049 local terms energy: -38.945636 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -11.071 flat angles C4'-P-C4' energy: -9.427 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -4.222 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: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -121.802681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.802681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.802681 (E_RNA) where: Base-Base interactions energy: -73.317 where: short stacking energy: -36.456 Base-Backbone interact. energy: -0.096 local terms energy: -48.390069 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -10.835 flat angles P-C4'-P energy: -4.701 tors. eta vs tors. theta energy: -10.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -113.342622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.342622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.342622 (E_RNA) where: Base-Base interactions energy: -72.243 where: short stacking energy: -31.749 Base-Backbone interact. energy: -0.126 local terms energy: -40.973254 where: bonds (distance) C4'-P energy: -6.495 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.847 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -8.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -87.246275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.246275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.246275 (E_RNA) where: Base-Base interactions energy: -41.023 where: short stacking energy: -41.023 Base-Backbone interact. energy: -0.000 local terms energy: -46.223645 where: bonds (distance) C4'-P energy: -10.473 bonds (distance) P-C4' energy: -10.799 flat angles C4'-P-C4' energy: -8.704 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -9.764 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: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -80.194300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.194300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.194300 (E_RNA) where: Base-Base interactions energy: -40.596 where: short stacking energy: -30.621 Base-Backbone interact. energy: -0.001 local terms energy: -39.597597 where: bonds (distance) C4'-P energy: -7.038 bonds (distance) P-C4' energy: -7.930 flat angles C4'-P-C4' energy: -10.223 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -6.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -107.401841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.401841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.401841 (E_RNA) where: Base-Base interactions energy: -64.663 where: short stacking energy: -34.450 Base-Backbone interact. energy: -0.010 local terms energy: -42.728265 where: bonds (distance) C4'-P energy: -9.241 bonds (distance) P-C4' energy: -9.387 flat angles C4'-P-C4' energy: -8.830 flat angles P-C4'-P energy: -6.699 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: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -77.318523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.318523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.318523 (E_RNA) where: Base-Base interactions energy: -30.976 where: short stacking energy: -30.976 Base-Backbone interact. energy: -0.000 local terms energy: -46.342864 where: bonds (distance) C4'-P energy: -11.008 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -6.974 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -11.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -52.936301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.936301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.936301 (E_RNA) where: Base-Base interactions energy: -19.313 where: short stacking energy: -15.558 Base-Backbone interact. energy: -0.050 local terms energy: -33.573785 where: bonds (distance) C4'-P energy: -6.931 bonds (distance) P-C4' energy: -9.289 flat angles C4'-P-C4' energy: -7.008 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -67.386556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.386556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.386556 (E_RNA) where: Base-Base interactions energy: -35.281 where: short stacking energy: -18.794 Base-Backbone interact. energy: -0.780 local terms energy: -31.325565 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -5.891 flat angles P-C4'-P energy: -2.822 tors. eta vs tors. theta energy: 0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -72.573695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.573695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.573695 (E_RNA) where: Base-Base interactions energy: -40.400 where: short stacking energy: -23.090 Base-Backbone interact. energy: -0.010 local terms energy: -32.164288 where: bonds (distance) C4'-P energy: -3.850 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -8.303 flat angles P-C4'-P energy: -5.583 tors. eta vs tors. theta energy: -3.587 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: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -51.917671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.917671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.917671 (E_RNA) where: Base-Base interactions energy: -18.296 where: short stacking energy: -18.296 Base-Backbone interact. energy: -0.009 local terms energy: -33.613164 where: bonds (distance) C4'-P energy: -9.020 bonds (distance) P-C4' energy: -9.284 flat angles C4'-P-C4' energy: -4.255 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -4.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -121.301650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.301650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.301650 (E_RNA) where: Base-Base interactions energy: -75.791 where: short stacking energy: -42.094 Base-Backbone interact. energy: -0.000 local terms energy: -45.511108 where: bonds (distance) C4'-P energy: -7.547 bonds (distance) P-C4' energy: -9.774 flat angles C4'-P-C4' energy: -10.297 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -11.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -120.580464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.580464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.580464 (E_RNA) where: Base-Base interactions energy: -73.605 where: short stacking energy: -38.210 Base-Backbone interact. energy: -0.101 local terms energy: -46.873883 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -11.526 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -82.482530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.482530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.482530 (E_RNA) where: Base-Base interactions energy: -36.799 where: short stacking energy: -36.229 Base-Backbone interact. energy: -1.550 local terms energy: -44.133677 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -10.440 flat angles C4'-P-C4' energy: -8.768 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -8.122 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: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -89.731219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.731219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.731219 (E_RNA) where: Base-Base interactions energy: -50.804 where: short stacking energy: -32.738 Base-Backbone interact. energy: -0.000 local terms energy: -38.926485 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -10.373 flat angles C4'-P-C4' energy: -10.885 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -5.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -66.868288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.868288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.868288 (E_RNA) where: Base-Base interactions energy: -30.451 where: short stacking energy: -27.023 Base-Backbone interact. energy: -0.096 local terms energy: -36.321375 where: bonds (distance) C4'-P energy: -10.147 bonds (distance) P-C4' energy: -9.280 flat angles C4'-P-C4' energy: -9.774 flat angles P-C4'-P energy: -2.396 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -62.546147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.546147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.546147 (E_RNA) where: Base-Base interactions energy: -29.802 where: short stacking energy: -17.858 Base-Backbone interact. energy: -0.847 local terms energy: -31.897609 where: bonds (distance) C4'-P energy: -6.621 bonds (distance) P-C4' energy: -9.747 flat angles C4'-P-C4' energy: -4.734 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -2.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -67.398434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.398434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.398434 (E_RNA) where: Base-Base interactions energy: -24.972 where: short stacking energy: -24.972 Base-Backbone interact. energy: -0.004 local terms energy: -42.422604 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -10.656 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -6.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -52.101521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.101521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.101521 (E_RNA) where: Base-Base interactions energy: -16.122 where: short stacking energy: -16.021 Base-Backbone interact. energy: -0.040 local terms energy: -35.939378 where: bonds (distance) C4'-P energy: -9.240 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -7.781 flat angles P-C4'-P energy: -5.054 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -50.184063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.184063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.184063 (E_RNA) where: Base-Base interactions energy: -22.414 where: short stacking energy: -22.414 Base-Backbone interact. energy: -0.254 local terms energy: -27.515997 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -6.348 flat angles P-C4'-P energy: -4.583 tors. eta vs tors. theta energy: 0.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -54.751024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.751024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.751024 (E_RNA) where: Base-Base interactions energy: -23.797 where: short stacking energy: -23.797 Base-Backbone interact. energy: -0.032 local terms energy: -30.922869 where: bonds (distance) C4'-P energy: -1.883 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -8.945 flat angles P-C4'-P energy: -5.613 tors. eta vs tors. theta energy: -3.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -120.199502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.199502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.199502 (E_RNA) where: Base-Base interactions energy: -75.495 where: short stacking energy: -31.286 Base-Backbone interact. energy: -0.099 local terms energy: -44.605760 where: bonds (distance) C4'-P energy: -9.977 bonds (distance) P-C4' energy: -10.078 flat angles C4'-P-C4' energy: -9.894 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -117.629692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.629692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.629692 (E_RNA) where: Base-Base interactions energy: -71.272 where: short stacking energy: -36.961 Base-Backbone interact. energy: -0.001 local terms energy: -46.357213 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -9.626 flat angles C4'-P-C4' energy: -7.878 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -10.775 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: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -72.388819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.388819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.388819 (E_RNA) where: Base-Base interactions energy: -31.660 where: short stacking energy: -31.660 Base-Backbone interact. energy: -0.012 local terms energy: -40.716944 where: bonds (distance) C4'-P energy: -9.791 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -7.712 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -5.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -73.885649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.885649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.885649 (E_RNA) where: Base-Base interactions energy: -29.177 where: short stacking energy: -29.177 Base-Backbone interact. energy: -0.001 local terms energy: -44.707536 where: bonds (distance) C4'-P energy: -9.380 bonds (distance) P-C4' energy: -10.458 flat angles C4'-P-C4' energy: -10.305 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -7.073 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: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -86.646882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.646882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.646882 (E_RNA) where: Base-Base interactions energy: -44.464 where: short stacking energy: -31.251 Base-Backbone interact. energy: -0.028 local terms energy: -42.155225 where: bonds (distance) C4'-P energy: -9.737 bonds (distance) P-C4' energy: -10.007 flat angles C4'-P-C4' energy: -9.617 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -6.378 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: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -54.879637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.879637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.879637 (E_RNA) where: Base-Base interactions energy: -28.110 where: short stacking energy: -28.110 Base-Backbone interact. energy: -0.179 local terms energy: -26.590051 where: bonds (distance) C4'-P energy: -8.975 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.922 flat angles P-C4'-P energy: 3.388 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -59.032581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.032581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.032581 (E_RNA) where: Base-Base interactions energy: -21.816 where: short stacking energy: -21.816 Base-Backbone interact. energy: -0.000 local terms energy: -37.216513 where: bonds (distance) C4'-P energy: -7.353 bonds (distance) P-C4' energy: -9.507 flat angles C4'-P-C4' energy: -8.190 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -5.367 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: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -53.893606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.893606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.893606 (E_RNA) where: Base-Base interactions energy: -22.681 where: short stacking energy: -15.420 Base-Backbone interact. energy: 1.782 local terms energy: -32.994831 where: bonds (distance) C4'-P energy: -8.504 bonds (distance) P-C4' energy: -11.121 flat angles C4'-P-C4' energy: -10.498 flat angles P-C4'-P energy: -0.417 tors. eta vs tors. theta energy: -2.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -55.289280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.289280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.289280 (E_RNA) where: Base-Base interactions energy: -18.853 where: short stacking energy: -18.853 Base-Backbone interact. energy: 1.197 local terms energy: -37.633060 where: bonds (distance) C4'-P energy: -9.550 bonds (distance) P-C4' energy: -9.707 flat angles C4'-P-C4' energy: -10.281 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -52.838662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.838662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.838662 (E_RNA) where: Base-Base interactions energy: -22.110 where: short stacking energy: -10.002 Base-Backbone interact. energy: -0.188 local terms energy: -30.540594 where: bonds (distance) C4'-P energy: -5.746 bonds (distance) P-C4' energy: -11.000 flat angles C4'-P-C4' energy: -10.319 flat angles P-C4'-P energy: -3.349 tors. eta vs tors. theta energy: -0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -118.623470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.623470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.623470 (E_RNA) where: Base-Base interactions energy: -74.940 where: short stacking energy: -39.621 Base-Backbone interact. energy: -0.003 local terms energy: -43.680209 where: bonds (distance) C4'-P energy: -5.588 bonds (distance) P-C4' energy: -10.109 flat angles C4'-P-C4' energy: -9.965 flat angles P-C4'-P energy: -8.426 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: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -119.856472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.856472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.856472 (E_RNA) where: Base-Base interactions energy: -79.150 where: short stacking energy: -20.588 Base-Backbone interact. energy: 0.523 local terms energy: -41.229044 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -11.081 flat angles C4'-P-C4' energy: -9.933 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: -3.429 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: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -100.881115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.881115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.881115 (E_RNA) where: Base-Base interactions energy: -62.650 where: short stacking energy: -27.017 Base-Backbone interact. energy: -0.912 local terms energy: -37.318699 where: bonds (distance) C4'-P energy: -9.749 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -3.878 flat angles P-C4'-P energy: -7.954 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: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -110.036773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.036773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.036773 (E_RNA) where: Base-Base interactions energy: -68.006 where: short stacking energy: -35.047 Base-Backbone interact. energy: -0.865 local terms energy: -41.165435 where: bonds (distance) C4'-P energy: -8.181 bonds (distance) P-C4' energy: -10.258 flat angles C4'-P-C4' energy: -9.799 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -69.539458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.539458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.539458 (E_RNA) where: Base-Base interactions energy: -29.374 where: short stacking energy: -29.374 Base-Backbone interact. energy: -0.035 local terms energy: -40.130954 where: bonds (distance) C4'-P energy: -9.352 bonds (distance) P-C4' energy: -9.886 flat angles C4'-P-C4' energy: -9.731 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -5.602 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: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -67.493009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.493009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.493009 (E_RNA) where: Base-Base interactions energy: -26.662 where: short stacking energy: -26.662 Base-Backbone interact. energy: -0.014 local terms energy: -40.817131 where: bonds (distance) C4'-P energy: -8.061 bonds (distance) P-C4' energy: -11.091 flat angles C4'-P-C4' energy: -9.763 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -5.282 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: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -58.037477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.037477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.037477 (E_RNA) where: Base-Base interactions energy: -26.573 where: short stacking energy: -20.502 Base-Backbone interact. energy: -0.089 local terms energy: -31.375819 where: bonds (distance) C4'-P energy: -4.980 bonds (distance) P-C4' energy: -11.715 flat angles C4'-P-C4' energy: -6.435 flat angles P-C4'-P energy: -3.145 tors. eta vs tors. theta energy: -5.100 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: 18 Temperature: 1.250000 Total energy: -53.561164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.561164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.561164 (E_RNA) where: Base-Base interactions energy: -28.182 where: short stacking energy: -11.918 Base-Backbone interact. energy: -0.434 local terms energy: -24.944973 where: bonds (distance) C4'-P energy: -6.521 bonds (distance) P-C4' energy: -9.029 flat angles C4'-P-C4' energy: -7.579 flat angles P-C4'-P energy: -5.731 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: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -47.982471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.982471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.982471 (E_RNA) where: Base-Base interactions energy: -18.748 where: short stacking energy: -11.713 Base-Backbone interact. energy: -0.078 local terms energy: -29.156320 where: bonds (distance) C4'-P energy: -7.535 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -5.548 flat angles P-C4'-P energy: -7.301 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: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -55.335799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.335799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.335799 (E_RNA) where: Base-Base interactions energy: -22.118 where: short stacking energy: -21.918 Base-Backbone interact. energy: -0.006 local terms energy: -33.211967 where: bonds (distance) C4'-P energy: -9.692 bonds (distance) P-C4' energy: -7.141 flat angles C4'-P-C4' energy: -10.208 flat angles P-C4'-P energy: -2.801 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -115.554722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.554722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.554722 (E_RNA) where: Base-Base interactions energy: -70.805 where: short stacking energy: -31.404 Base-Backbone interact. energy: -0.002 local terms energy: -44.747513 where: bonds (distance) C4'-P energy: -9.253 bonds (distance) P-C4' energy: -7.740 flat angles C4'-P-C4' energy: -10.292 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -116.014711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.014711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.014711 (E_RNA) where: Base-Base interactions energy: -70.853 where: short stacking energy: -36.589 Base-Backbone interact. energy: -0.002 local terms energy: -45.159995 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -10.697 flat angles C4'-P-C4' energy: -8.597 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -10.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -116.556158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.556158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.556158 (E_RNA) where: Base-Base interactions energy: -71.138 where: short stacking energy: -35.254 Base-Backbone interact. energy: -0.111 local terms energy: -45.307387 where: bonds (distance) C4'-P energy: -8.341 bonds (distance) P-C4' energy: -10.532 flat angles C4'-P-C4' energy: -9.493 flat angles P-C4'-P energy: -3.740 tors. eta vs tors. theta energy: -13.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -101.803015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.803015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.803015 (E_RNA) where: Base-Base interactions energy: -61.744 where: short stacking energy: -29.561 Base-Backbone interact. energy: -0.108 local terms energy: -39.950747 where: bonds (distance) C4'-P energy: -10.155 bonds (distance) P-C4' energy: -7.486 flat angles C4'-P-C4' energy: -8.075 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -7.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -71.794613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.794613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.794613 (E_RNA) where: Base-Base interactions energy: -32.231 where: short stacking energy: -32.231 Base-Backbone interact. energy: -0.000 local terms energy: -39.563240 where: bonds (distance) C4'-P energy: -7.941 bonds (distance) P-C4' energy: -10.982 flat angles C4'-P-C4' energy: -9.442 flat angles P-C4'-P energy: -2.861 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -66.454267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.454267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.454267 (E_RNA) where: Base-Base interactions energy: -29.747 where: short stacking energy: -29.747 Base-Backbone interact. energy: -0.151 local terms energy: -36.555774 where: bonds (distance) C4'-P energy: -6.201 bonds (distance) P-C4' energy: -9.704 flat angles C4'-P-C4' energy: -9.814 flat angles P-C4'-P energy: -4.811 tors. eta vs tors. theta energy: -6.025 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: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -59.906160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.906160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.906160 (E_RNA) where: Base-Base interactions energy: -29.515 where: short stacking energy: -29.515 Base-Backbone interact. energy: -0.083 local terms energy: -30.307920 where: bonds (distance) C4'-P energy: -4.446 bonds (distance) P-C4' energy: -7.293 flat angles C4'-P-C4' energy: -8.446 flat angles P-C4'-P energy: -2.717 tors. eta vs tors. theta energy: -7.406 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: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -56.193371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.193371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.193371 (E_RNA) where: Base-Base interactions energy: -22.217 where: short stacking energy: -11.577 Base-Backbone interact. energy: -0.011 local terms energy: -33.964892 where: bonds (distance) C4'-P energy: -8.354 bonds (distance) P-C4' energy: -6.933 flat angles C4'-P-C4' energy: -10.556 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -49.684121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.684121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.684121 (E_RNA) where: Base-Base interactions energy: -20.330 where: short stacking energy: -15.383 Base-Backbone interact. energy: -0.176 local terms energy: -29.178066 where: bonds (distance) C4'-P energy: -11.140 bonds (distance) P-C4' energy: -10.369 flat angles C4'-P-C4' energy: -5.272 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: 4.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -55.029018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.029018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.029018 (E_RNA) where: Base-Base interactions energy: -16.959 where: short stacking energy: -16.959 Base-Backbone interact. energy: -0.000 local terms energy: -38.070128 where: bonds (distance) C4'-P energy: -9.853 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -9.514 flat angles P-C4'-P energy: -4.512 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: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -113.858014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.858014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.858014 (E_RNA) where: Base-Base interactions energy: -69.035 where: short stacking energy: -35.132 Base-Backbone interact. energy: -0.003 local terms energy: -44.820109 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -9.944 flat angles C4'-P-C4' energy: -10.227 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -8.097 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: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -127.617987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.617987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.617987 (E_RNA) where: Base-Base interactions energy: -78.242 where: short stacking energy: -41.086 Base-Backbone interact. energy: -0.099 local terms energy: -49.277262 where: bonds (distance) C4'-P energy: -11.008 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -10.288 flat angles P-C4'-P energy: -5.287 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: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -113.946790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.946790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.946790 (E_RNA) where: Base-Base interactions energy: -72.749 where: short stacking energy: -37.240 Base-Backbone interact. energy: -0.095 local terms energy: -41.102847 where: bonds (distance) C4'-P energy: -9.357 bonds (distance) P-C4' energy: -9.485 flat angles C4'-P-C4' energy: -7.019 flat angles P-C4'-P energy: -5.123 tors. eta vs tors. theta energy: -10.120 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: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -113.558559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.558559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.558559 (E_RNA) where: Base-Base interactions energy: -72.322 where: short stacking energy: -34.883 Base-Backbone interact. energy: -0.001 local terms energy: -41.235107 where: bonds (distance) C4'-P energy: -8.756 bonds (distance) P-C4' energy: -8.735 flat angles C4'-P-C4' energy: -8.960 flat angles P-C4'-P energy: -4.974 tors. eta vs tors. theta energy: -9.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -81.964123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.964123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.964123 (E_RNA) where: Base-Base interactions energy: -41.129 where: short stacking energy: -41.129 Base-Backbone interact. energy: -0.000 local terms energy: -40.835026 where: bonds (distance) C4'-P energy: -5.912 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -10.727 flat angles P-C4'-P energy: -5.698 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: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -78.349112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.349112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.349112 (E_RNA) where: Base-Base interactions energy: -34.073 where: short stacking energy: -34.073 Base-Backbone interact. energy: -0.411 local terms energy: -43.864664 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -7.955 flat angles C4'-P-C4' energy: -6.946 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -9.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -62.057797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.057797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.057797 (E_RNA) where: Base-Base interactions energy: -28.288 where: short stacking energy: -20.032 Base-Backbone interact. energy: 0.150 local terms energy: -33.919976 where: bonds (distance) C4'-P energy: -10.367 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -8.527 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: 0.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -58.580014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.580014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.580014 (E_RNA) where: Base-Base interactions energy: -23.495 where: short stacking energy: -12.270 Base-Backbone interact. energy: -0.332 local terms energy: -34.752346 where: bonds (distance) C4'-P energy: -9.703 bonds (distance) P-C4' energy: -9.964 flat angles C4'-P-C4' energy: -9.807 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: 0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -50.464114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.464114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.464114 (E_RNA) where: Base-Base interactions energy: -23.769 where: short stacking energy: -23.769 Base-Backbone interact. energy: -0.185 local terms energy: -26.509776 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -8.534 flat angles C4'-P-C4' energy: -8.761 flat angles P-C4'-P energy: 0.065 tors. eta vs tors. theta energy: -0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -59.139730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.139730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.139730 (E_RNA) where: Base-Base interactions energy: -27.342 where: short stacking energy: -18.949 Base-Backbone interact. energy: 2.142 local terms energy: -33.939918 where: bonds (distance) C4'-P energy: -8.793 bonds (distance) P-C4' energy: -11.983 flat angles C4'-P-C4' energy: -6.865 flat angles P-C4'-P energy: -3.503 tors. eta vs tors. theta energy: -2.796 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: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -119.210988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.210988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.210988 (E_RNA) where: Base-Base interactions energy: -74.778 where: short stacking energy: -36.796 Base-Backbone interact. energy: -0.011 local terms energy: -44.422335 where: bonds (distance) C4'-P energy: -10.545 bonds (distance) P-C4' energy: -11.010 flat angles C4'-P-C4' energy: -11.040 flat angles P-C4'-P energy: -3.817 tors. eta vs tors. theta energy: -8.010 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: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -124.537920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.537920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.537920 (E_RNA) where: Base-Base interactions energy: -75.708 where: short stacking energy: -39.929 Base-Backbone interact. energy: -0.093 local terms energy: -48.737064 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -11.321 flat angles C4'-P-C4' energy: -10.819 flat angles P-C4'-P energy: -4.145 tors. eta vs tors. theta energy: -11.979 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: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -116.804309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.804309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.804309 (E_RNA) where: Base-Base interactions energy: -75.141 where: short stacking energy: -36.786 Base-Backbone interact. energy: -0.002 local terms energy: -41.661730 where: bonds (distance) C4'-P energy: -7.584 bonds (distance) P-C4' energy: -9.967 flat angles C4'-P-C4' energy: -8.684 flat angles P-C4'-P energy: -4.568 tors. eta vs tors. theta energy: -10.859 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: 21 Temperature: 1.050000 Total energy: -109.556433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.556433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.556433 (E_RNA) where: Base-Base interactions energy: -64.766 where: short stacking energy: -30.551 Base-Backbone interact. energy: -0.056 local terms energy: -44.735195 where: bonds (distance) C4'-P energy: -11.364 bonds (distance) P-C4' energy: -11.540 flat angles C4'-P-C4' energy: -8.529 flat angles P-C4'-P energy: -6.028 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: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -66.664910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.664910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.664910 (E_RNA) where: Base-Base interactions energy: -25.120 where: short stacking energy: -25.120 Base-Backbone interact. energy: -0.032 local terms energy: -41.513334 where: bonds (distance) C4'-P energy: -7.084 bonds (distance) P-C4' energy: -9.186 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: -8.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -92.543674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.543674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.543674 (E_RNA) where: Base-Base interactions energy: -53.981 where: short stacking energy: -31.420 Base-Backbone interact. energy: 0.036 local terms energy: -38.599053 where: bonds (distance) C4'-P energy: -9.630 bonds (distance) P-C4' energy: -9.700 flat angles C4'-P-C4' energy: -5.699 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: -7.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -67.004841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.004841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.004841 (E_RNA) where: Base-Base interactions energy: -25.116 where: short stacking energy: -24.300 Base-Backbone interact. energy: -0.002 local terms energy: -41.887063 where: bonds (distance) C4'-P energy: -9.067 bonds (distance) P-C4' energy: -10.028 flat angles C4'-P-C4' energy: -9.125 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -7.752 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: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -65.040859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.040859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.040859 (E_RNA) where: Base-Base interactions energy: -26.067 where: short stacking energy: -26.067 Base-Backbone interact. energy: 0.687 local terms energy: -39.660773 where: bonds (distance) C4'-P energy: -9.409 bonds (distance) P-C4' energy: -8.595 flat angles C4'-P-C4' energy: -10.440 flat angles P-C4'-P energy: -3.011 tors. eta vs tors. theta energy: -8.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -65.647375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.647375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.647375 (E_RNA) where: Base-Base interactions energy: -31.835 where: short stacking energy: -25.305 Base-Backbone interact. energy: -0.110 local terms energy: -33.702456 where: bonds (distance) C4'-P energy: -9.398 bonds (distance) P-C4' energy: -5.081 flat angles C4'-P-C4' energy: -10.060 flat angles P-C4'-P energy: -3.728 tors. eta vs tors. theta energy: -5.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -83.909212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.909212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.909212 (E_RNA) where: Base-Base interactions energy: -56.432 where: short stacking energy: -25.697 Base-Backbone interact. energy: -0.058 local terms energy: -27.419090 where: bonds (distance) C4'-P energy: -9.090 bonds (distance) P-C4' energy: -10.299 flat angles C4'-P-C4' energy: -5.248 flat angles P-C4'-P energy: -2.490 tors. eta vs tors. theta energy: -0.292 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: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -122.969029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.969029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.969029 (E_RNA) where: Base-Base interactions energy: -77.410 where: short stacking energy: -39.913 Base-Backbone interact. energy: 0.744 local terms energy: -46.302847 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -10.606 flat angles C4'-P-C4' energy: -9.264 flat angles P-C4'-P energy: -5.270 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: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -117.640822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.640822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.640822 (E_RNA) where: Base-Base interactions energy: -80.777 where: short stacking energy: -32.992 Base-Backbone interact. energy: -0.116 local terms energy: -36.747701 where: bonds (distance) C4'-P energy: -8.131 bonds (distance) P-C4' energy: -12.485 flat angles C4'-P-C4' energy: -5.742 flat angles P-C4'-P energy: -3.157 tors. eta vs tors. theta energy: -7.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -120.236530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.236530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.236530 (E_RNA) where: Base-Base interactions energy: -70.883 where: short stacking energy: -37.370 Base-Backbone interact. energy: 0.070 local terms energy: -49.423521 where: bonds (distance) C4'-P energy: -11.008 bonds (distance) P-C4' energy: -11.296 flat angles C4'-P-C4' energy: -8.906 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -10.666 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: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -121.207149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.207149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.207149 (E_RNA) where: Base-Base interactions energy: -82.351 where: short stacking energy: -37.886 Base-Backbone interact. energy: -0.115 local terms energy: -38.740787 where: bonds (distance) C4'-P energy: -8.806 bonds (distance) P-C4' energy: -8.787 flat angles C4'-P-C4' energy: -9.218 flat angles P-C4'-P energy: -4.781 tors. eta vs tors. theta energy: -7.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -109.628333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.628333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.628333 (E_RNA) where: Base-Base interactions energy: -66.225 where: short stacking energy: -36.258 Base-Backbone interact. energy: -0.085 local terms energy: -43.318681 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -8.059 flat angles P-C4'-P energy: -5.571 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: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -69.282335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.282335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.282335 (E_RNA) where: Base-Base interactions energy: -37.173 where: short stacking energy: -11.520 Base-Backbone interact. energy: -0.568 local terms energy: -31.541254 where: bonds (distance) C4'-P energy: -10.652 bonds (distance) P-C4' energy: -7.063 flat angles C4'-P-C4' energy: -8.455 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -63.643311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.643311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.643311 (E_RNA) where: Base-Base interactions energy: -29.129 where: short stacking energy: -29.129 Base-Backbone interact. energy: -0.013 local terms energy: -34.501828 where: bonds (distance) C4'-P energy: -9.994 bonds (distance) P-C4' energy: -9.994 flat angles C4'-P-C4' energy: -5.173 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -3.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -64.750057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.750057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.750057 (E_RNA) where: Base-Base interactions energy: -26.781 where: short stacking energy: -26.781 Base-Backbone interact. energy: -0.023 local terms energy: -37.946669 where: bonds (distance) C4'-P energy: -5.191 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -9.570 flat angles P-C4'-P energy: -5.171 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: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -85.721951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.721951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.721951 (E_RNA) where: Base-Base interactions energy: -53.517 where: short stacking energy: -24.491 Base-Backbone interact. energy: 0.050 local terms energy: -32.255473 where: bonds (distance) C4'-P energy: -5.713 bonds (distance) P-C4' energy: -5.767 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -4.566 tors. eta vs tors. theta energy: -4.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -53.084157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.084157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.084157 (E_RNA) where: Base-Base interactions energy: -17.574 where: short stacking energy: -12.999 Base-Backbone interact. energy: -0.125 local terms energy: -35.385587 where: bonds (distance) C4'-P energy: -10.262 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -8.650 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: -1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -120.301947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.301947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.301947 (E_RNA) where: Base-Base interactions energy: -73.927 where: short stacking energy: -39.015 Base-Backbone interact. energy: -0.000 local terms energy: -46.374393 where: bonds (distance) C4'-P energy: -9.504 bonds (distance) P-C4' energy: -12.019 flat angles C4'-P-C4' energy: -9.615 flat angles P-C4'-P energy: -4.765 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: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -118.368558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.368558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.368558 (E_RNA) where: Base-Base interactions energy: -75.165 where: short stacking energy: -36.789 Base-Backbone interact. energy: -1.054 local terms energy: -42.149332 where: bonds (distance) C4'-P energy: -9.526 bonds (distance) P-C4' energy: -6.844 flat angles C4'-P-C4' energy: -8.924 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: -10.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -122.893968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.893968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.893968 (E_RNA) where: Base-Base interactions energy: -80.932 where: short stacking energy: -30.009 Base-Backbone interact. energy: -0.078 local terms energy: -41.884502 where: bonds (distance) C4'-P energy: -7.584 bonds (distance) P-C4' energy: -9.354 flat angles C4'-P-C4' energy: -8.790 flat angles P-C4'-P energy: -8.069 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: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -108.919160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.919160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.919160 (E_RNA) where: Base-Base interactions energy: -67.544 where: short stacking energy: -32.439 Base-Backbone interact. energy: -0.023 local terms energy: -41.351722 where: bonds (distance) C4'-P energy: -9.551 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -8.582 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -7.697 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: 23 Temperature: 1.100000 Total energy: -101.531299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.531299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.531299 (E_RNA) where: Base-Base interactions energy: -60.464 where: short stacking energy: -26.259 Base-Backbone interact. energy: -0.083 local terms energy: -40.984117 where: bonds (distance) C4'-P energy: -9.472 bonds (distance) P-C4' energy: -10.719 flat angles C4'-P-C4' energy: -8.023 flat angles P-C4'-P energy: -5.760 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -56.506324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.506324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.506324 (E_RNA) where: Base-Base interactions energy: -15.803 where: short stacking energy: -15.803 Base-Backbone interact. energy: -0.103 local terms energy: -40.599727 where: bonds (distance) C4'-P energy: -9.058 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -10.858 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -1.054 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: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -56.937178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.937178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.937178 (E_RNA) where: Base-Base interactions energy: -21.537 where: short stacking energy: -17.087 Base-Backbone interact. energy: -0.000 local terms energy: -35.399374 where: bonds (distance) C4'-P energy: -6.839 bonds (distance) P-C4' energy: -10.172 flat angles C4'-P-C4' energy: -8.780 flat angles P-C4'-P energy: -3.688 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -64.456587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.456587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.456587 (E_RNA) where: Base-Base interactions energy: -27.862 where: short stacking energy: -27.862 Base-Backbone interact. energy: -0.051 local terms energy: -36.543939 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -10.866 flat angles C4'-P-C4' energy: -7.926 flat angles P-C4'-P energy: -4.035 tors. eta vs tors. theta energy: -5.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -71.963319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.963319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.963319 (E_RNA) where: Base-Base interactions energy: -31.795 where: short stacking energy: -21.629 Base-Backbone interact. energy: -0.018 local terms energy: -40.150122 where: bonds (distance) C4'-P energy: -6.268 bonds (distance) P-C4' energy: -11.278 flat angles C4'-P-C4' energy: -9.470 flat angles P-C4'-P energy: -5.889 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: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -50.778894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.778894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.778894 (E_RNA) where: Base-Base interactions energy: -17.610 where: short stacking energy: -17.610 Base-Backbone interact. energy: 0.438 local terms energy: -33.606803 where: bonds (distance) C4'-P energy: -10.437 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -1.677 flat angles P-C4'-P energy: -6.030 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: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -118.320785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.320785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.320785 (E_RNA) where: Base-Base interactions energy: -72.681 where: short stacking energy: -35.602 Base-Backbone interact. energy: -0.002 local terms energy: -45.637718 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -9.177 flat angles P-C4'-P energy: -4.309 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: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -111.971599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.971599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.971599 (E_RNA) where: Base-Base interactions energy: -71.682 where: short stacking energy: -34.095 Base-Backbone interact. energy: -0.119 local terms energy: -40.171021 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -10.630 flat angles C4'-P-C4' energy: -8.436 flat angles P-C4'-P energy: -6.854 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: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -114.528903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.528903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.528903 (E_RNA) where: Base-Base interactions energy: -72.155 where: short stacking energy: -36.556 Base-Backbone interact. energy: -0.012 local terms energy: -42.361262 where: bonds (distance) C4'-P energy: -8.142 bonds (distance) P-C4' energy: -11.535 flat angles C4'-P-C4' energy: -8.894 flat angles P-C4'-P energy: -4.551 tors. eta vs tors. theta energy: -9.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -109.995880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.995880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.995880 (E_RNA) where: Base-Base interactions energy: -66.090 where: short stacking energy: -27.240 Base-Backbone interact. energy: -0.006 local terms energy: -43.900778 where: bonds (distance) C4'-P energy: -9.597 bonds (distance) P-C4' energy: -10.553 flat angles C4'-P-C4' energy: -9.605 flat angles P-C4'-P energy: -9.182 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: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -102.813580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.813580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.813580 (E_RNA) where: Base-Base interactions energy: -61.505 where: short stacking energy: -25.348 Base-Backbone interact. energy: 0.199 local terms energy: -41.506921 where: bonds (distance) C4'-P energy: -9.782 bonds (distance) P-C4' energy: -9.968 flat angles C4'-P-C4' energy: -9.463 flat angles P-C4'-P energy: -4.176 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -59.840243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.840243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.840243 (E_RNA) where: Base-Base interactions energy: -20.237 where: short stacking energy: -20.237 Base-Backbone interact. energy: -0.058 local terms energy: -39.545417 where: bonds (distance) C4'-P energy: -10.225 bonds (distance) P-C4' energy: -10.369 flat angles C4'-P-C4' energy: -8.357 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -2.470 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: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -64.434158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.434158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.434158 (E_RNA) where: Base-Base interactions energy: -31.191 where: short stacking energy: -26.288 Base-Backbone interact. energy: -0.139 local terms energy: -33.104226 where: bonds (distance) C4'-P energy: -2.049 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -9.669 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -55.745905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.745905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.745905 (E_RNA) where: Base-Base interactions energy: -25.128 where: short stacking energy: -12.412 Base-Backbone interact. energy: -0.106 local terms energy: -30.512477 where: bonds (distance) C4'-P energy: -10.465 bonds (distance) P-C4' energy: -9.161 flat angles C4'-P-C4' energy: -6.918 flat angles P-C4'-P energy: -2.174 tors. eta vs tors. theta energy: -1.795 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: 24 Temperature: 1.300000 Total energy: -56.716275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.716275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.716275 (E_RNA) where: Base-Base interactions energy: -23.237 where: short stacking energy: -10.087 Base-Backbone interact. energy: -0.541 local terms energy: -32.937612 where: bonds (distance) C4'-P energy: -10.023 bonds (distance) P-C4' energy: -9.179 flat angles C4'-P-C4' energy: -8.337 flat angles P-C4'-P energy: -3.097 tors. eta vs tors. theta energy: -2.302 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: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -47.975706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.975706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.975706 (E_RNA) where: Base-Base interactions energy: -13.552 where: short stacking energy: -13.552 Base-Backbone interact. energy: -0.105 local terms energy: -34.318385 where: bonds (distance) C4'-P energy: -9.977 bonds (distance) P-C4' energy: -8.746 flat angles C4'-P-C4' energy: -8.604 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -113.683600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.683600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.683600 (E_RNA) where: Base-Base interactions energy: -67.718 where: short stacking energy: -33.874 Base-Backbone interact. energy: 0.060 local terms energy: -46.025687 where: bonds (distance) C4'-P energy: -10.599 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -8.950 flat angles P-C4'-P energy: -6.844 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: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -115.939549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.939549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.939549 (E_RNA) where: Base-Base interactions energy: -74.029 where: short stacking energy: -38.957 Base-Backbone interact. energy: -0.399 local terms energy: -41.510956 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -8.733 flat angles C4'-P-C4' energy: -7.735 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -119.196264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.196264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.196264 (E_RNA) where: Base-Base interactions energy: -72.182 where: short stacking energy: -37.085 Base-Backbone interact. energy: -0.001 local terms energy: -47.013401 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -11.056 flat angles C4'-P-C4' energy: -10.581 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -11.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -107.623237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.623237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.623237 (E_RNA) where: Base-Base interactions energy: -67.651 where: short stacking energy: -32.943 Base-Backbone interact. energy: 0.659 local terms energy: -40.631362 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -10.892 flat angles C4'-P-C4' energy: -10.095 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -5.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -102.116837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.116837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.116837 (E_RNA) where: Base-Base interactions energy: -58.747 where: short stacking energy: -26.603 Base-Backbone interact. energy: -0.105 local terms energy: -43.263943 where: bonds (distance) C4'-P energy: -8.160 bonds (distance) P-C4' energy: -10.566 flat angles C4'-P-C4' energy: -9.395 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -8.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -87.218193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.218193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.218193 (E_RNA) where: Base-Base interactions energy: -47.686 where: short stacking energy: -21.131 Base-Backbone interact. energy: -0.134 local terms energy: -39.397929 where: bonds (distance) C4'-P energy: -7.543 bonds (distance) P-C4' energy: -9.848 flat angles C4'-P-C4' energy: -6.700 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -77.512194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.512194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.512194 (E_RNA) where: Base-Base interactions energy: -45.637 where: short stacking energy: -19.072 Base-Backbone interact. energy: -0.138 local terms energy: -31.737361 where: bonds (distance) C4'-P energy: -10.271 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -7.448 flat angles P-C4'-P energy: -3.701 tors. eta vs tors. theta energy: -1.435 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: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -58.464837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.464837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.464837 (E_RNA) where: Base-Base interactions energy: -31.899 where: short stacking energy: -16.262 Base-Backbone interact. energy: -0.024 local terms energy: -26.541490 where: bonds (distance) C4'-P energy: -5.954 bonds (distance) P-C4' energy: -9.099 flat angles C4'-P-C4' energy: -5.403 flat angles P-C4'-P energy: -3.523 tors. eta vs tors. theta energy: -2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -56.139642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.139642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.139642 (E_RNA) where: Base-Base interactions energy: -20.373 where: short stacking energy: -15.217 Base-Backbone interact. energy: -0.104 local terms energy: -35.663159 where: bonds (distance) C4'-P energy: -8.707 bonds (distance) P-C4' energy: -7.964 flat angles C4'-P-C4' energy: -8.629 flat angles P-C4'-P energy: -6.078 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -51.168129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.168129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.168129 (E_RNA) where: Base-Base interactions energy: -19.498 where: short stacking energy: -14.673 Base-Backbone interact. energy: -0.061 local terms energy: -31.609207 where: bonds (distance) C4'-P energy: -8.292 bonds (distance) P-C4' energy: -5.697 flat angles C4'-P-C4' energy: -6.654 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -114.984373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.984373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.984373 (E_RNA) where: Base-Base interactions energy: -70.449 where: short stacking energy: -37.340 Base-Backbone interact. energy: -0.001 local terms energy: -44.534316 where: bonds (distance) C4'-P energy: -10.047 bonds (distance) P-C4' energy: -8.470 flat angles C4'-P-C4' energy: -11.483 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -123.442134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.442134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.442134 (E_RNA) where: Base-Base interactions energy: -73.246 where: short stacking energy: -39.207 Base-Backbone interact. energy: -0.168 local terms energy: -50.028565 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -10.541 flat angles C4'-P-C4' energy: -10.707 flat angles P-C4'-P energy: -4.530 tors. eta vs tors. theta energy: -12.762 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: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -116.458217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.458217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.458217 (E_RNA) where: Base-Base interactions energy: -72.505 where: short stacking energy: -36.323 Base-Backbone interact. energy: -0.105 local terms energy: -43.847657 where: bonds (distance) C4'-P energy: -8.362 bonds (distance) P-C4' energy: -9.026 flat angles C4'-P-C4' energy: -9.767 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -10.508 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: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -102.921492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.921492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.921492 (E_RNA) where: Base-Base interactions energy: -60.817 where: short stacking energy: -25.324 Base-Backbone interact. energy: -0.004 local terms energy: -42.100415 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -8.663 flat angles C4'-P-C4' energy: -9.915 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -9.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -107.805008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.805008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.805008 (E_RNA) where: Base-Base interactions energy: -57.778 where: short stacking energy: -28.333 Base-Backbone interact. energy: -0.872 local terms energy: -49.154935 where: bonds (distance) C4'-P energy: -10.197 bonds (distance) P-C4' energy: -11.765 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -8.962 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: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -89.497788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.497788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.497788 (E_RNA) where: Base-Base interactions energy: -52.828 where: short stacking energy: -23.240 Base-Backbone interact. energy: -0.214 local terms energy: -36.455636 where: bonds (distance) C4'-P energy: -7.253 bonds (distance) P-C4' energy: -7.379 flat angles C4'-P-C4' energy: -7.644 flat angles P-C4'-P energy: -5.222 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: 26 Temperature: 1.200000 Total energy: -104.288390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.288390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.288390 (E_RNA) where: Base-Base interactions energy: -68.479 where: short stacking energy: -29.716 Base-Backbone interact. energy: -0.025 local terms energy: -35.784580 where: bonds (distance) C4'-P energy: -8.388 bonds (distance) P-C4' energy: -9.076 flat angles C4'-P-C4' energy: -6.436 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -7.061 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: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -63.349297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.349297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.349297 (E_RNA) where: Base-Base interactions energy: -20.345 where: short stacking energy: -20.345 Base-Backbone interact. energy: -0.021 local terms energy: -42.984186 where: bonds (distance) C4'-P energy: -9.994 bonds (distance) P-C4' energy: -9.964 flat angles C4'-P-C4' energy: -8.630 flat angles P-C4'-P energy: -4.100 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: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -47.099389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.099389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.099389 (E_RNA) where: Base-Base interactions energy: -16.762 where: short stacking energy: -16.762 Base-Backbone interact. energy: -0.220 local terms energy: -30.117401 where: bonds (distance) C4'-P energy: -6.553 bonds (distance) P-C4' energy: -9.633 flat angles C4'-P-C4' energy: -7.999 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: 0.224 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: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -49.977758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.977758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.977758 (E_RNA) where: Base-Base interactions energy: -17.403 where: short stacking energy: -17.403 Base-Backbone interact. energy: -0.012 local terms energy: -32.562120 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -10.396 flat angles P-C4'-P energy: 1.008 tors. eta vs tors. theta energy: -3.489 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: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -119.501924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.501924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.501924 (E_RNA) where: Base-Base interactions energy: -71.745 where: short stacking energy: -33.499 Base-Backbone interact. energy: -0.003 local terms energy: -47.754272 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -9.784 flat angles C4'-P-C4' energy: -10.430 flat angles P-C4'-P energy: -5.155 tors. eta vs tors. theta energy: -10.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -126.803066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.803066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.803066 (E_RNA) where: Base-Base interactions energy: -77.255 where: short stacking energy: -39.212 Base-Backbone interact. energy: -0.097 local terms energy: -49.450840 where: bonds (distance) C4'-P energy: -10.043 bonds (distance) P-C4' energy: -10.784 flat angles C4'-P-C4' energy: -10.671 flat angles P-C4'-P energy: -4.585 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: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -117.695393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.695393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.695393 (E_RNA) where: Base-Base interactions energy: -73.414 where: short stacking energy: -37.147 Base-Backbone interact. energy: -0.126 local terms energy: -44.155614 where: bonds (distance) C4'-P energy: -9.365 bonds (distance) P-C4' energy: -10.397 flat angles C4'-P-C4' energy: -8.756 flat angles P-C4'-P energy: -5.118 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -112.156006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.156006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.156006 (E_RNA) where: Base-Base interactions energy: -62.598 where: short stacking energy: -36.609 Base-Backbone interact. energy: -0.000 local terms energy: -49.557447 where: bonds (distance) C4'-P energy: -9.550 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -11.252 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: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -109.530244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.530244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.530244 (E_RNA) where: Base-Base interactions energy: -64.621 where: short stacking energy: -23.860 Base-Backbone interact. energy: -0.012 local terms energy: -44.896823 where: bonds (distance) C4'-P energy: -10.685 bonds (distance) P-C4' energy: -10.820 flat angles C4'-P-C4' energy: -9.433 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -7.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -107.812818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.812818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.812818 (E_RNA) where: Base-Base interactions energy: -64.113 where: short stacking energy: -29.955 Base-Backbone interact. energy: -0.336 local terms energy: -43.363383 where: bonds (distance) C4'-P energy: -10.279 bonds (distance) P-C4' energy: -8.872 flat angles C4'-P-C4' energy: -9.365 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -60.528914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.528914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.528914 (E_RNA) where: Base-Base interactions energy: -28.267 where: short stacking energy: -14.147 Base-Backbone interact. energy: -0.308 local terms energy: -31.954197 where: bonds (distance) C4'-P energy: -9.675 bonds (distance) P-C4' energy: -10.105 flat angles C4'-P-C4' energy: -9.242 flat angles P-C4'-P energy: -2.926 tors. eta vs tors. theta energy: -0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -65.426882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.426882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.426882 (E_RNA) where: Base-Base interactions energy: -27.091 where: short stacking energy: -27.091 Base-Backbone interact. energy: -0.068 local terms energy: -38.267518 where: bonds (distance) C4'-P energy: -9.471 bonds (distance) P-C4' energy: -10.412 flat angles C4'-P-C4' energy: -4.186 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -56.654250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.654250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.654250 (E_RNA) where: Base-Base interactions energy: -18.761 where: short stacking energy: -18.761 Base-Backbone interact. energy: -0.111 local terms energy: -37.782647 where: bonds (distance) C4'-P energy: -8.168 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -10.219 flat angles P-C4'-P energy: -4.190 tors. eta vs tors. theta energy: -4.339 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: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -61.001770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.001770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.001770 (E_RNA) where: Base-Base interactions energy: -35.650 where: short stacking energy: -12.354 Base-Backbone interact. energy: -0.523 local terms energy: -24.829162 where: bonds (distance) C4'-P energy: -9.961 bonds (distance) P-C4' energy: -9.636 flat angles C4'-P-C4' energy: -7.645 flat angles P-C4'-P energy: 1.347 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: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -126.780898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.780898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.780898 (E_RNA) where: Base-Base interactions energy: -78.359 where: short stacking energy: -38.331 Base-Backbone interact. energy: 0.360 local terms energy: -48.781372 where: bonds (distance) C4'-P energy: -10.321 bonds (distance) P-C4' energy: -10.655 flat angles C4'-P-C4' energy: -9.351 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -11.089 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: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -119.490105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.490105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.490105 (E_RNA) where: Base-Base interactions energy: -72.747 where: short stacking energy: -32.627 Base-Backbone interact. energy: -0.126 local terms energy: -46.616947 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -10.820 flat angles C4'-P-C4' energy: -7.559 flat angles P-C4'-P energy: -5.801 tors. eta vs tors. theta energy: -11.189 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: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -118.724624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.724624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.724624 (E_RNA) where: Base-Base interactions energy: -73.111 where: short stacking energy: -37.904 Base-Backbone interact. energy: -0.002 local terms energy: -45.611613 where: bonds (distance) C4'-P energy: -8.698 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -2.399 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -107.420107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.420107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.420107 (E_RNA) where: Base-Base interactions energy: -64.450 where: short stacking energy: -32.772 Base-Backbone interact. energy: -0.003 local terms energy: -42.967898 where: bonds (distance) C4'-P energy: -8.760 bonds (distance) P-C4' energy: -9.753 flat angles C4'-P-C4' energy: -8.059 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -9.685 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: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -104.574872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.574872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.574872 (E_RNA) where: Base-Base interactions energy: -56.229 where: short stacking energy: -20.833 Base-Backbone interact. energy: -0.148 local terms energy: -48.197742 where: bonds (distance) C4'-P energy: -9.842 bonds (distance) P-C4' energy: -11.991 flat angles C4'-P-C4' energy: -10.711 flat angles P-C4'-P energy: -6.803 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: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -65.217109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.217109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.217109 (E_RNA) where: Base-Base interactions energy: -35.332 where: short stacking energy: -16.227 Base-Backbone interact. energy: -0.131 local terms energy: -29.753582 where: bonds (distance) C4'-P energy: -10.155 bonds (distance) P-C4' energy: -9.305 flat angles C4'-P-C4' energy: -6.110 flat angles P-C4'-P energy: -2.903 tors. eta vs tors. theta energy: -1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -55.587978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.587978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.587978 (E_RNA) where: Base-Base interactions energy: -21.341 where: short stacking energy: -19.178 Base-Backbone interact. energy: -0.028 local terms energy: -34.218647 where: bonds (distance) C4'-P energy: -10.909 bonds (distance) P-C4' energy: -9.829 flat angles C4'-P-C4' energy: -6.594 flat angles P-C4'-P energy: -4.835 tors. eta vs tors. theta energy: -2.053 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: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -59.461931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.461931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.461931 (E_RNA) where: Base-Base interactions energy: -25.176 where: short stacking energy: -9.021 Base-Backbone interact. energy: -1.771 local terms energy: -32.514712 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -10.823 flat angles C4'-P-C4' energy: -8.578 flat angles P-C4'-P energy: -3.110 tors. eta vs tors. theta energy: -1.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -63.772186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.772186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.772186 (E_RNA) where: Base-Base interactions energy: -34.360 where: short stacking energy: -15.063 Base-Backbone interact. energy: 0.344 local terms energy: -29.755893 where: bonds (distance) C4'-P energy: -9.517 bonds (distance) P-C4' energy: -6.357 flat angles C4'-P-C4' energy: -9.843 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: 1.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -53.077677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.077677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.077677 (E_RNA) where: Base-Base interactions energy: -25.891 where: short stacking energy: -14.260 Base-Backbone interact. energy: -0.006 local terms energy: -27.180575 where: bonds (distance) C4'-P energy: -9.836 bonds (distance) P-C4' energy: -7.918 flat angles C4'-P-C4' energy: -6.330 flat angles P-C4'-P energy: -2.122 tors. eta vs tors. theta energy: -0.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -122.417286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.417286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.417286 (E_RNA) where: Base-Base interactions energy: -78.723 where: short stacking energy: -38.010 Base-Backbone interact. energy: -0.102 local terms energy: -43.592192 where: bonds (distance) C4'-P energy: -9.985 bonds (distance) P-C4' energy: -8.248 flat angles C4'-P-C4' energy: -10.456 flat angles P-C4'-P energy: -4.194 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: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -113.604079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.604079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.604079 (E_RNA) where: Base-Base interactions energy: -72.746 where: short stacking energy: -32.390 Base-Backbone interact. energy: -0.146 local terms energy: -40.712366 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -9.520 flat angles C4'-P-C4' energy: -9.305 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -6.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -118.864190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.864190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.864190 (E_RNA) where: Base-Base interactions energy: -70.835 where: short stacking energy: -35.350 Base-Backbone interact. energy: -0.002 local terms energy: -48.027665 where: bonds (distance) C4'-P energy: -10.830 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -10.686 flat angles P-C4'-P energy: -3.944 tors. eta vs tors. theta energy: -10.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -108.033527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.033527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.033527 (E_RNA) where: Base-Base interactions energy: -67.949 where: short stacking energy: -32.733 Base-Backbone interact. energy: -0.088 local terms energy: -39.996084 where: bonds (distance) C4'-P energy: -8.024 bonds (distance) P-C4' energy: -6.682 flat angles C4'-P-C4' energy: -7.714 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -109.320391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.320391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.320391 (E_RNA) where: Base-Base interactions energy: -71.311 where: short stacking energy: -28.980 Base-Backbone interact. energy: -0.033 local terms energy: -37.976292 where: bonds (distance) C4'-P energy: -9.356 bonds (distance) P-C4' energy: -7.816 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -60.625200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.625200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.625200 (E_RNA) where: Base-Base interactions energy: -25.597 where: short stacking energy: -25.597 Base-Backbone interact. energy: -0.060 local terms energy: -34.969152 where: bonds (distance) C4'-P energy: -7.634 bonds (distance) P-C4' energy: -8.675 flat angles C4'-P-C4' energy: -5.224 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -6.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -54.489405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.489405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.489405 (E_RNA) where: Base-Base interactions energy: -19.146 where: short stacking energy: -19.146 Base-Backbone interact. energy: -0.010 local terms energy: -35.334108 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -9.556 flat angles P-C4'-P energy: -3.509 tors. eta vs tors. theta energy: -3.328 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: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -61.093781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.093781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.093781 (E_RNA) where: Base-Base interactions energy: -25.885 where: short stacking energy: -25.885 Base-Backbone interact. energy: -0.000 local terms energy: -35.208842 where: bonds (distance) C4'-P energy: -5.934 bonds (distance) P-C4' energy: -9.767 flat angles C4'-P-C4' energy: -8.188 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -4.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -54.283808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.283808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.283808 (E_RNA) where: Base-Base interactions energy: -19.905 where: short stacking energy: -10.093 Base-Backbone interact. energy: -0.002 local terms energy: -34.377105 where: bonds (distance) C4'-P energy: -10.652 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -6.694 flat angles P-C4'-P energy: -3.905 tors. eta vs tors. theta energy: -2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -45.904326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.904326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.904326 (E_RNA) where: Base-Base interactions energy: -15.330 where: short stacking energy: -15.330 Base-Backbone interact. energy: -0.001 local terms energy: -30.573302 where: bonds (distance) C4'-P energy: -8.651 bonds (distance) P-C4' energy: -7.519 flat angles C4'-P-C4' energy: -6.339 flat angles P-C4'-P energy: -3.935 tors. eta vs tors. theta energy: -4.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -113.892758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.892758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.892758 (E_RNA) where: Base-Base interactions energy: -69.333 where: short stacking energy: -35.346 Base-Backbone interact. energy: -0.020 local terms energy: -44.540068 where: bonds (distance) C4'-P energy: -8.123 bonds (distance) P-C4' energy: -11.796 flat angles C4'-P-C4' energy: -9.524 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -9.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -109.150626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.150626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.150626 (E_RNA) where: Base-Base interactions energy: -74.397 where: short stacking energy: -36.695 Base-Backbone interact. energy: -0.022 local terms energy: -34.731207 where: bonds (distance) C4'-P energy: -9.187 bonds (distance) P-C4' energy: -6.127 flat angles C4'-P-C4' energy: -8.352 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -119.177610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.177610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.177610 (E_RNA) where: Base-Base interactions energy: -76.301 where: short stacking energy: -37.939 Base-Backbone interact. energy: 0.160 local terms energy: -43.036633 where: bonds (distance) C4'-P energy: -8.259 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -2.332 tors. eta vs tors. theta energy: -9.435 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: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -108.923604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.923604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.923604 (E_RNA) where: Base-Base interactions energy: -63.360 where: short stacking energy: -30.419 Base-Backbone interact. energy: -0.064 local terms energy: -45.499258 where: bonds (distance) C4'-P energy: -10.143 bonds (distance) P-C4' energy: -10.041 flat angles C4'-P-C4' energy: -11.162 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -8.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -67.672295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.672295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.672295 (E_RNA) where: Base-Base interactions energy: -30.293 where: short stacking energy: -20.329 Base-Backbone interact. energy: -0.271 local terms energy: -37.108047 where: bonds (distance) C4'-P energy: -9.572 bonds (distance) P-C4' energy: -9.413 flat angles C4'-P-C4' energy: -9.424 flat angles P-C4'-P energy: -4.254 tors. eta vs tors. theta energy: -4.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -75.121681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.121681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.121681 (E_RNA) where: Base-Base interactions energy: -39.030 where: short stacking energy: -14.779 Base-Backbone interact. energy: -0.420 local terms energy: -35.671456 where: bonds (distance) C4'-P energy: -9.451 bonds (distance) P-C4' energy: -9.049 flat angles C4'-P-C4' energy: -10.336 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -1.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -64.281655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.281655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.281655 (E_RNA) where: Base-Base interactions energy: -24.731 where: short stacking energy: -24.731 Base-Backbone interact. energy: -0.002 local terms energy: -39.548230 where: bonds (distance) C4'-P energy: -6.410 bonds (distance) P-C4' energy: -11.712 flat angles C4'-P-C4' energy: -3.838 flat angles P-C4'-P energy: -7.748 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: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -70.508611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.508611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.508611 (E_RNA) where: Base-Base interactions energy: -32.054 where: short stacking energy: -32.054 Base-Backbone interact. energy: -0.001 local terms energy: -38.453408 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -8.796 flat angles C4'-P-C4' energy: -4.997 flat angles P-C4'-P energy: -3.688 tors. eta vs tors. theta energy: -9.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -59.878450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.878450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.878450 (E_RNA) where: Base-Base interactions energy: -25.864 where: short stacking energy: -17.227 Base-Backbone interact. energy: -0.024 local terms energy: -33.990055 where: bonds (distance) C4'-P energy: -6.035 bonds (distance) P-C4' energy: -8.970 flat angles C4'-P-C4' energy: -8.886 flat angles P-C4'-P energy: -3.391 tors. eta vs tors. theta energy: -6.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -66.772652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.772652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.772652 (E_RNA) where: Base-Base interactions energy: -31.437 where: short stacking energy: -20.155 Base-Backbone interact. energy: -0.006 local terms energy: -35.329930 where: bonds (distance) C4'-P energy: -8.152 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -7.552 flat angles P-C4'-P energy: -4.701 tors. eta vs tors. theta energy: -3.848 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: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -109.960772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.960772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.960772 (E_RNA) where: Base-Base interactions energy: -68.882 where: short stacking energy: -34.749 Base-Backbone interact. energy: -0.229 local terms energy: -40.849798 where: bonds (distance) C4'-P energy: -9.211 bonds (distance) P-C4' energy: -10.535 flat angles C4'-P-C4' energy: -10.689 flat angles P-C4'-P energy: -2.692 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: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -118.556497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.556497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.556497 (E_RNA) where: Base-Base interactions energy: -72.469 where: short stacking energy: -38.110 Base-Backbone interact. energy: -0.091 local terms energy: -45.996862 where: bonds (distance) C4'-P energy: -9.808 bonds (distance) P-C4' energy: -10.038 flat angles C4'-P-C4' energy: -10.699 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -9.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -114.525380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.525380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.525380 (E_RNA) where: Base-Base interactions energy: -72.499 where: short stacking energy: -39.321 Base-Backbone interact. energy: -0.072 local terms energy: -41.954556 where: bonds (distance) C4'-P energy: -8.545 bonds (distance) P-C4' energy: -12.265 flat angles C4'-P-C4' energy: -8.919 flat angles P-C4'-P energy: -3.239 tors. eta vs tors. theta energy: -8.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -101.345022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.345022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.345022 (E_RNA) where: Base-Base interactions energy: -63.346 where: short stacking energy: -24.222 Base-Backbone interact. energy: -0.018 local terms energy: -37.980364 where: bonds (distance) C4'-P energy: -6.979 bonds (distance) P-C4' energy: -10.789 flat angles C4'-P-C4' energy: -7.115 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -6.958 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: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -77.815717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.815717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.815717 (E_RNA) where: Base-Base interactions energy: -45.900 where: short stacking energy: -23.697 Base-Backbone interact. energy: 0.368 local terms energy: -32.283533 where: bonds (distance) C4'-P energy: -5.883 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -4.534 tors. eta vs tors. theta energy: 0.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -71.050301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.050301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.050301 (E_RNA) where: Base-Base interactions energy: -41.143 where: short stacking energy: -25.858 Base-Backbone interact. energy: -0.152 local terms energy: -29.754945 where: bonds (distance) C4'-P energy: -10.313 bonds (distance) P-C4' energy: -7.519 flat angles C4'-P-C4' energy: -3.050 flat angles P-C4'-P energy: -4.484 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -61.696055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.696055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.696055 (E_RNA) where: Base-Base interactions energy: -22.965 where: short stacking energy: -22.404 Base-Backbone interact. energy: -0.013 local terms energy: -38.718126 where: bonds (distance) C4'-P energy: -6.185 bonds (distance) P-C4' energy: -10.827 flat angles C4'-P-C4' energy: -9.938 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -5.635 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: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -54.668039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.668039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.668039 (E_RNA) where: Base-Base interactions energy: -18.583 where: short stacking energy: -18.317 Base-Backbone interact. energy: -0.008 local terms energy: -36.076489 where: bonds (distance) C4'-P energy: -9.799 bonds (distance) P-C4' energy: -8.584 flat angles C4'-P-C4' energy: -10.820 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -0.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -53.994438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.994438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.994438 (E_RNA) where: Base-Base interactions energy: -18.087 where: short stacking energy: -18.087 Base-Backbone interact. energy: 0.830 local terms energy: -36.737359 where: bonds (distance) C4'-P energy: -9.116 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -10.295 flat angles P-C4'-P energy: -1.405 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -55.910005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.910005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.910005 (E_RNA) where: Base-Base interactions energy: -22.235 where: short stacking energy: -22.235 Base-Backbone interact. energy: -0.575 local terms energy: -33.100422 where: bonds (distance) C4'-P energy: -10.333 bonds (distance) P-C4' energy: -5.081 flat angles C4'-P-C4' energy: -7.965 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -4.287 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: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -116.089722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.089722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.089722 (E_RNA) where: Base-Base interactions energy: -72.956 where: short stacking energy: -39.663 Base-Backbone interact. energy: 0.883 local terms energy: -44.016972 where: bonds (distance) C4'-P energy: -10.134 bonds (distance) P-C4' energy: -10.746 flat angles C4'-P-C4' energy: -8.572 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -8.145 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: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -120.358851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.358851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.358851 (E_RNA) where: Base-Base interactions energy: -75.745 where: short stacking energy: -39.933 Base-Backbone interact. energy: -0.091 local terms energy: -44.522699 where: bonds (distance) C4'-P energy: -11.397 bonds (distance) P-C4' energy: -11.543 flat angles C4'-P-C4' energy: -10.087 flat angles P-C4'-P energy: -1.157 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: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -114.904255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.904255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.904255 (E_RNA) where: Base-Base interactions energy: -68.107 where: short stacking energy: -32.014 Base-Backbone interact. energy: -0.025 local terms energy: -46.772348 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -11.783 flat angles C4'-P-C4' energy: -9.854 flat angles P-C4'-P energy: -6.884 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: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -108.780672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.780672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.780672 (E_RNA) where: Base-Base interactions energy: -69.352 where: short stacking energy: -28.363 Base-Backbone interact. energy: 2.598 local terms energy: -42.025909 where: bonds (distance) C4'-P energy: -9.204 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -9.379 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -4.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -64.247915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.247915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.247915 (E_RNA) where: Base-Base interactions energy: -30.659 where: short stacking energy: -22.588 Base-Backbone interact. energy: -0.183 local terms energy: -33.406428 where: bonds (distance) C4'-P energy: -3.068 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -10.909 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -4.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -57.599126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.599126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.599126 (E_RNA) where: Base-Base interactions energy: -19.514 where: short stacking energy: -19.514 Base-Backbone interact. energy: -0.001 local terms energy: -38.084948 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -9.345 flat angles P-C4'-P energy: -2.303 tors. eta vs tors. theta energy: -6.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -62.591863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.591863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.591863 (E_RNA) where: Base-Base interactions energy: -28.321 where: short stacking energy: -28.321 Base-Backbone interact. energy: -0.056 local terms energy: -34.214827 where: bonds (distance) C4'-P energy: -5.423 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -6.534 flat angles P-C4'-P energy: -4.468 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -71.321292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.321292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.321292 (E_RNA) where: Base-Base interactions energy: -41.901 where: short stacking energy: -12.130 Base-Backbone interact. energy: 0.368 local terms energy: -29.787713 where: bonds (distance) C4'-P energy: -9.683 bonds (distance) P-C4' energy: -7.636 flat angles C4'-P-C4' energy: -10.746 flat angles P-C4'-P energy: -0.844 tors. eta vs tors. theta energy: -0.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -63.190638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.190638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.190638 (E_RNA) where: Base-Base interactions energy: -20.985 where: short stacking energy: -20.985 Base-Backbone interact. energy: -0.009 local terms energy: -42.196317 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -9.650 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -6.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -57.990923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.990923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.990923 (E_RNA) where: Base-Base interactions energy: -29.704 where: short stacking energy: -12.028 Base-Backbone interact. energy: -0.148 local terms energy: -28.138609 where: bonds (distance) C4'-P energy: -5.464 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -7.476 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: 1.788 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: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -116.076734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.076734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.076734 (E_RNA) where: Base-Base interactions energy: -70.719 where: short stacking energy: -35.411 Base-Backbone interact. energy: -0.005 local terms energy: -45.353574 where: bonds (distance) C4'-P energy: -10.253 bonds (distance) P-C4' energy: -9.689 flat angles C4'-P-C4' energy: -8.466 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -9.248 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: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -116.760166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.760166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.760166 (E_RNA) where: Base-Base interactions energy: -78.296 where: short stacking energy: -41.218 Base-Backbone interact. energy: -0.018 local terms energy: -38.445435 where: bonds (distance) C4'-P energy: -6.474 bonds (distance) P-C4' energy: -9.837 flat angles C4'-P-C4' energy: -10.328 flat angles P-C4'-P energy: -3.155 tors. eta vs tors. theta energy: -8.653 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: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -116.411995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.411995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.411995 (E_RNA) where: Base-Base interactions energy: -71.080 where: short stacking energy: -36.562 Base-Backbone interact. energy: -0.003 local terms energy: -45.328677 where: bonds (distance) C4'-P energy: -9.621 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -10.840 flat angles P-C4'-P energy: -5.369 tors. eta vs tors. theta energy: -10.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -110.011321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.011321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.011321 (E_RNA) where: Base-Base interactions energy: -67.575 where: short stacking energy: -32.524 Base-Backbone interact. energy: -0.002 local terms energy: -42.434792 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -6.081 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -7.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -62.997588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.997588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.997588 (E_RNA) where: Base-Base interactions energy: -24.292 where: short stacking energy: -24.292 Base-Backbone interact. energy: -0.175 local terms energy: -38.530537 where: bonds (distance) C4'-P energy: -10.715 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -6.609 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -4.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -71.521192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.521192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.521192 (E_RNA) where: Base-Base interactions energy: -30.834 where: short stacking energy: -30.834 Base-Backbone interact. energy: -0.131 local terms energy: -40.556676 where: bonds (distance) C4'-P energy: -8.553 bonds (distance) P-C4' energy: -10.106 flat angles C4'-P-C4' energy: -7.667 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -7.568 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: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -64.620756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.620756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.620756 (E_RNA) where: Base-Base interactions energy: -31.450 where: short stacking energy: -15.132 Base-Backbone interact. energy: -0.076 local terms energy: -33.094597 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -8.865 flat angles C4'-P-C4' energy: -7.167 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -0.867 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: 33 Temperature: 1.250000 Total energy: -62.666822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.666822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.666822 (E_RNA) where: Base-Base interactions energy: -26.646 where: short stacking energy: -26.646 Base-Backbone interact. energy: -0.085 local terms energy: -35.935604 where: bonds (distance) C4'-P energy: -4.184 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -7.686 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -5.226 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: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -60.313297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.313297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.313297 (E_RNA) where: Base-Base interactions energy: -25.555 where: short stacking energy: -25.555 Base-Backbone interact. energy: -0.004 local terms energy: -34.754275 where: bonds (distance) C4'-P energy: -6.530 bonds (distance) P-C4' energy: -9.970 flat angles C4'-P-C4' energy: -9.484 flat angles P-C4'-P energy: -4.549 tors. eta vs tors. theta energy: -4.222 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: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -54.664192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.664192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.664192 (E_RNA) where: Base-Base interactions energy: -17.792 where: short stacking energy: -18.157 Base-Backbone interact. energy: -0.054 local terms energy: -36.818081 where: bonds (distance) C4'-P energy: -8.726 bonds (distance) P-C4' energy: -8.725 flat angles C4'-P-C4' energy: -8.272 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -5.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -123.164854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.164854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.164854 (E_RNA) where: Base-Base interactions energy: -75.850 where: short stacking energy: -42.506 Base-Backbone interact. energy: -0.123 local terms energy: -47.191399 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -10.945 flat angles C4'-P-C4' energy: -10.680 flat angles P-C4'-P energy: -3.494 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: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -110.737625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.737625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.737625 (E_RNA) where: Base-Base interactions energy: -71.044 where: short stacking energy: -38.359 Base-Backbone interact. energy: 0.237 local terms energy: -39.931283 where: bonds (distance) C4'-P energy: -11.078 bonds (distance) P-C4' energy: -6.660 flat angles C4'-P-C4' energy: -8.525 flat angles P-C4'-P energy: -5.255 tors. eta vs tors. theta energy: -8.412 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: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -114.901257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.901257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.901257 (E_RNA) where: Base-Base interactions energy: -68.354 where: short stacking energy: -36.443 Base-Backbone interact. energy: -0.918 local terms energy: -45.629512 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -10.977 flat angles P-C4'-P energy: -4.915 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: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -110.983803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.983803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.983803 (E_RNA) where: Base-Base interactions energy: -63.794 where: short stacking energy: -33.570 Base-Backbone interact. energy: -0.000 local terms energy: -47.190175 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -11.286 flat angles C4'-P-C4' energy: -9.336 flat angles P-C4'-P energy: -4.521 tors. eta vs tors. theta energy: -12.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -71.674234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.674234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.674234 (E_RNA) where: Base-Base interactions energy: -24.098 where: short stacking energy: -24.098 Base-Backbone interact. energy: -0.036 local terms energy: -47.540289 where: bonds (distance) C4'-P energy: -9.162 bonds (distance) P-C4' energy: -10.786 flat angles C4'-P-C4' energy: -10.996 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -63.468262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.468262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.468262 (E_RNA) where: Base-Base interactions energy: -21.445 where: short stacking energy: -21.445 Base-Backbone interact. energy: -0.071 local terms energy: -41.951960 where: bonds (distance) C4'-P energy: -9.514 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -9.459 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -69.647921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.647921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.647921 (E_RNA) where: Base-Base interactions energy: -28.169 where: short stacking energy: -27.334 Base-Backbone interact. energy: -0.071 local terms energy: -41.408005 where: bonds (distance) C4'-P energy: -9.902 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -9.859 flat angles P-C4'-P energy: -6.537 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: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -52.705454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.705454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.705454 (E_RNA) where: Base-Base interactions energy: -22.881 where: short stacking energy: -21.902 Base-Backbone interact. energy: -0.130 local terms energy: -29.694002 where: bonds (distance) C4'-P energy: -9.949 bonds (distance) P-C4' energy: -8.740 flat angles C4'-P-C4' energy: -7.647 flat angles P-C4'-P energy: -1.311 tors. eta vs tors. theta energy: -2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -55.778528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.778528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.778528 (E_RNA) where: Base-Base interactions energy: -27.730 where: short stacking energy: -18.231 Base-Backbone interact. energy: 0.405 local terms energy: -28.453772 where: bonds (distance) C4'-P energy: -8.975 bonds (distance) P-C4' energy: -6.844 flat angles C4'-P-C4' energy: -7.775 flat angles P-C4'-P energy: -4.335 tors. eta vs tors. theta energy: -0.524 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: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -57.999597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.999597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.999597 (E_RNA) where: Base-Base interactions energy: -18.832 where: short stacking energy: -18.832 Base-Backbone interact. energy: 1.331 local terms energy: -40.498888 where: bonds (distance) C4'-P energy: -8.351 bonds (distance) P-C4' energy: -9.280 flat angles C4'-P-C4' energy: -10.620 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -4.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -120.203175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.203175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.203175 (E_RNA) where: Base-Base interactions energy: -70.466 where: short stacking energy: -34.061 Base-Backbone interact. energy: -0.002 local terms energy: -49.735464 where: bonds (distance) C4'-P energy: -10.056 bonds (distance) P-C4' energy: -10.010 flat angles C4'-P-C4' energy: -10.890 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -11.552 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: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -114.924590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.924590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.924590 (E_RNA) where: Base-Base interactions energy: -69.649 where: short stacking energy: -35.004 Base-Backbone interact. energy: -0.268 local terms energy: -45.007964 where: bonds (distance) C4'-P energy: -9.008 bonds (distance) P-C4' energy: -10.130 flat angles C4'-P-C4' energy: -10.725 flat angles P-C4'-P energy: -5.556 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: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -103.352508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.352508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.352508 (E_RNA) where: Base-Base interactions energy: -67.478 where: short stacking energy: -32.034 Base-Backbone interact. energy: -0.317 local terms energy: -35.557797 where: bonds (distance) C4'-P energy: -7.767 bonds (distance) P-C4' energy: -8.470 flat angles C4'-P-C4' energy: -8.105 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -2.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -74.690385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.690385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.690385 (E_RNA) where: Base-Base interactions energy: -39.339 where: short stacking energy: -39.339 Base-Backbone interact. energy: -0.002 local terms energy: -35.350113 where: bonds (distance) C4'-P energy: -8.583 bonds (distance) P-C4' energy: -5.452 flat angles C4'-P-C4' energy: -7.606 flat angles P-C4'-P energy: -4.096 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -107.945790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.945790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.945790 (E_RNA) where: Base-Base interactions energy: -62.983 where: short stacking energy: -34.515 Base-Backbone interact. energy: -0.085 local terms energy: -44.877243 where: bonds (distance) C4'-P energy: -10.449 bonds (distance) P-C4' energy: -9.707 flat angles C4'-P-C4' energy: -9.013 flat angles P-C4'-P energy: -4.380 tors. eta vs tors. theta energy: -11.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -59.055324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.055324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.055324 (E_RNA) where: Base-Base interactions energy: -32.867 where: short stacking energy: -19.572 Base-Backbone interact. energy: 0.555 local terms energy: -26.742678 where: bonds (distance) C4'-P energy: -5.473 bonds (distance) P-C4' energy: -5.668 flat angles C4'-P-C4' energy: -7.821 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -2.052 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: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -63.860000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.860000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.860000 (E_RNA) where: Base-Base interactions energy: -29.223 where: short stacking energy: -18.462 Base-Backbone interact. energy: -0.194 local terms energy: -34.442425 where: bonds (distance) C4'-P energy: -7.327 bonds (distance) P-C4' energy: -10.468 flat angles C4'-P-C4' energy: -7.048 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -1.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -59.754452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.754452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.754452 (E_RNA) where: Base-Base interactions energy: -23.795 where: short stacking energy: -20.393 Base-Backbone interact. energy: -0.096 local terms energy: -35.863589 where: bonds (distance) C4'-P energy: -10.925 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -8.775 flat angles P-C4'-P energy: -4.063 tors. eta vs tors. theta energy: -3.726 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: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -62.347152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.347152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.347152 (E_RNA) where: Base-Base interactions energy: -27.392 where: short stacking energy: -18.274 Base-Backbone interact. energy: -0.017 local terms energy: -34.938843 where: bonds (distance) C4'-P energy: -9.418 bonds (distance) P-C4' energy: -10.063 flat angles C4'-P-C4' energy: -6.338 flat angles P-C4'-P energy: -4.132 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -53.707236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.707236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.707236 (E_RNA) where: Base-Base interactions energy: -17.687 where: short stacking energy: -17.687 Base-Backbone interact. energy: -0.066 local terms energy: -35.954033 where: bonds (distance) C4'-P energy: -10.483 bonds (distance) P-C4' energy: -9.674 flat angles C4'-P-C4' energy: -7.428 flat angles P-C4'-P energy: -4.733 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: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -122.339307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.339307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.339307 (E_RNA) where: Base-Base interactions energy: -77.478 where: short stacking energy: -40.553 Base-Backbone interact. energy: -0.044 local terms energy: -44.817619 where: bonds (distance) C4'-P energy: -9.931 bonds (distance) P-C4' energy: -11.543 flat angles C4'-P-C4' energy: -10.049 flat angles P-C4'-P energy: -0.357 tors. eta vs tors. theta energy: -12.937 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: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -122.189094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.189094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.189094 (E_RNA) where: Base-Base interactions energy: -75.292 where: short stacking energy: -43.963 Base-Backbone interact. energy: -0.037 local terms energy: -46.859775 where: bonds (distance) C4'-P energy: -9.302 bonds (distance) P-C4' energy: -10.143 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -4.851 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: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -110.957518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.957518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.957518 (E_RNA) where: Base-Base interactions energy: -69.922 where: short stacking energy: -33.217 Base-Backbone interact. energy: 0.151 local terms energy: -41.187447 where: bonds (distance) C4'-P energy: -8.380 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -10.522 flat angles P-C4'-P energy: -3.849 tors. eta vs tors. theta energy: -9.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -62.337700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.337700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.337700 (E_RNA) where: Base-Base interactions energy: -27.147 where: short stacking energy: -15.079 Base-Backbone interact. energy: 0.260 local terms energy: -35.450279 where: bonds (distance) C4'-P energy: -10.515 bonds (distance) P-C4' energy: -10.461 flat angles C4'-P-C4' energy: -9.770 flat angles P-C4'-P energy: -4.082 tors. eta vs tors. theta energy: -0.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -70.408312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.408312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.408312 (E_RNA) where: Base-Base interactions energy: -26.349 where: short stacking energy: -26.349 Base-Backbone interact. energy: -0.030 local terms energy: -44.029760 where: bonds (distance) C4'-P energy: -9.473 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -9.923 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -6.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -87.898348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.898348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.898348 (E_RNA) where: Base-Base interactions energy: -42.853 where: short stacking energy: -18.464 Base-Backbone interact. energy: -0.059 local terms energy: -44.986579 where: bonds (distance) C4'-P energy: -8.831 bonds (distance) P-C4' energy: -12.019 flat angles C4'-P-C4' energy: -11.238 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -6.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -60.675033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.675033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.675033 (E_RNA) where: Base-Base interactions energy: -20.513 where: short stacking energy: -20.513 Base-Backbone interact. energy: -0.000 local terms energy: -40.162006 where: bonds (distance) C4'-P energy: -9.100 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -10.207 flat angles P-C4'-P energy: -2.388 tors. eta vs tors. theta energy: -6.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -70.934290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.934290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.934290 (E_RNA) where: Base-Base interactions energy: -34.449 where: short stacking energy: -24.312 Base-Backbone interact. energy: -0.234 local terms energy: -36.251422 where: bonds (distance) C4'-P energy: -8.143 bonds (distance) P-C4' energy: -7.657 flat angles C4'-P-C4' energy: -10.705 flat angles P-C4'-P energy: -4.643 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: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -51.462802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.462802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.462802 (E_RNA) where: Base-Base interactions energy: -17.189 where: short stacking energy: -16.931 Base-Backbone interact. energy: -0.044 local terms energy: -34.230016 where: bonds (distance) C4'-P energy: -8.722 bonds (distance) P-C4' energy: -10.275 flat angles C4'-P-C4' energy: -7.021 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -58.574707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.574707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.574707 (E_RNA) where: Base-Base interactions energy: -24.764 where: short stacking energy: -25.164 Base-Backbone interact. energy: -0.007 local terms energy: -33.803928 where: bonds (distance) C4'-P energy: -8.897 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -8.753 flat angles P-C4'-P energy: -2.654 tors. eta vs tors. theta energy: -3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -120.014065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.014065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.014065 (E_RNA) where: Base-Base interactions energy: -74.013 where: short stacking energy: -34.882 Base-Backbone interact. energy: -0.005 local terms energy: -45.995798 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -9.026 flat angles C4'-P-C4' energy: -10.485 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -10.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -117.266162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.266162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.266162 (E_RNA) where: Base-Base interactions energy: -71.426 where: short stacking energy: -35.824 Base-Backbone interact. energy: -0.004 local terms energy: -45.836138 where: bonds (distance) C4'-P energy: -10.776 bonds (distance) P-C4' energy: -12.262 flat angles C4'-P-C4' energy: -7.888 flat angles P-C4'-P energy: -5.689 tors. eta vs tors. theta energy: -9.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -112.439600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.439600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.439600 (E_RNA) where: Base-Base interactions energy: -69.525 where: short stacking energy: -38.425 Base-Backbone interact. energy: -0.084 local terms energy: -42.830462 where: bonds (distance) C4'-P energy: -10.155 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -7.808 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -10.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -79.751174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.751174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.751174 (E_RNA) where: Base-Base interactions energy: -34.430 where: short stacking energy: -32.584 Base-Backbone interact. energy: -0.120 local terms energy: -45.201261 where: bonds (distance) C4'-P energy: -9.326 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -9.855 flat angles P-C4'-P energy: -3.892 tors. eta vs tors. theta energy: -10.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -74.873410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.873410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.873410 (E_RNA) where: Base-Base interactions energy: -31.673 where: short stacking energy: -25.165 Base-Backbone interact. energy: -0.035 local terms energy: -43.164844 where: bonds (distance) C4'-P energy: -10.031 bonds (distance) P-C4' energy: -11.022 flat angles C4'-P-C4' energy: -9.046 flat angles P-C4'-P energy: -5.569 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: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -62.407593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.407593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.407593 (E_RNA) where: Base-Base interactions energy: -24.568 where: short stacking energy: -23.613 Base-Backbone interact. energy: 0.250 local terms energy: -38.089392 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -8.643 flat angles C4'-P-C4' energy: -7.894 flat angles P-C4'-P energy: -6.351 tors. eta vs tors. theta energy: -5.303 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: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -72.197890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.197890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.197890 (E_RNA) where: Base-Base interactions energy: -37.108 where: short stacking energy: -17.761 Base-Backbone interact. energy: -0.656 local terms energy: -34.434010 where: bonds (distance) C4'-P energy: -9.915 bonds (distance) P-C4' energy: -4.928 flat angles C4'-P-C4' energy: -10.793 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -67.741077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.741077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.741077 (E_RNA) where: Base-Base interactions energy: -27.827 where: short stacking energy: -27.827 Base-Backbone interact. energy: -0.012 local terms energy: -39.902306 where: bonds (distance) C4'-P energy: -7.899 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -11.020 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -6.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -65.160050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.160050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.160050 (E_RNA) where: Base-Base interactions energy: -23.153 where: short stacking energy: -22.763 Base-Backbone interact. energy: -0.196 local terms energy: -41.810412 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -9.172 flat angles C4'-P-C4' energy: -9.999 flat angles P-C4'-P energy: -4.722 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: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -62.676020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.676020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.676020 (E_RNA) where: Base-Base interactions energy: -25.079 where: short stacking energy: -25.079 Base-Backbone interact. energy: -0.001 local terms energy: -37.596697 where: bonds (distance) C4'-P energy: -9.944 bonds (distance) P-C4' energy: -11.114 flat angles C4'-P-C4' energy: -7.565 flat angles P-C4'-P energy: -4.342 tors. eta vs tors. theta energy: -4.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -122.562559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.562559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.562559 (E_RNA) where: Base-Base interactions energy: -77.185 where: short stacking energy: -38.529 Base-Backbone interact. energy: -0.100 local terms energy: -45.277792 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -8.574 flat angles C4'-P-C4' energy: -9.246 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -12.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -112.014894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.014894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.014894 (E_RNA) where: Base-Base interactions energy: -70.190 where: short stacking energy: -30.466 Base-Backbone interact. energy: -0.265 local terms energy: -41.559739 where: bonds (distance) C4'-P energy: -9.116 bonds (distance) P-C4' energy: -10.443 flat angles C4'-P-C4' energy: -9.502 flat angles P-C4'-P energy: -3.230 tors. eta vs tors. theta energy: -9.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -111.876444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.876444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.876444 (E_RNA) where: Base-Base interactions energy: -66.737 where: short stacking energy: -29.618 Base-Backbone interact. energy: -1.267 local terms energy: -43.872663 where: bonds (distance) C4'-P energy: -9.957 bonds (distance) P-C4' energy: -9.467 flat angles C4'-P-C4' energy: -8.456 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -8.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -79.191763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.191763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.191763 (E_RNA) where: Base-Base interactions energy: -36.081 where: short stacking energy: -28.509 Base-Backbone interact. energy: -0.001 local terms energy: -43.109544 where: bonds (distance) C4'-P energy: -8.246 bonds (distance) P-C4' energy: -9.323 flat angles C4'-P-C4' energy: -8.864 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -11.742 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: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -73.711927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.711927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.711927 (E_RNA) where: Base-Base interactions energy: -30.561 where: short stacking energy: -25.143 Base-Backbone interact. energy: -0.037 local terms energy: -43.113612 where: bonds (distance) C4'-P energy: -10.875 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -6.362 flat angles P-C4'-P energy: -7.965 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: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -64.114046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.114046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.114046 (E_RNA) where: Base-Base interactions energy: -23.129 where: short stacking energy: -20.220 Base-Backbone interact. energy: -0.042 local terms energy: -40.943306 where: bonds (distance) C4'-P energy: -9.161 bonds (distance) P-C4' energy: -8.055 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -5.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -65.038903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.038903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.038903 (E_RNA) where: Base-Base interactions energy: -31.711 where: short stacking energy: -22.627 Base-Backbone interact. energy: -0.119 local terms energy: -33.209019 where: bonds (distance) C4'-P energy: -6.607 bonds (distance) P-C4' energy: -7.451 flat angles C4'-P-C4' energy: -5.728 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -57.431966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.431966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.431966 (E_RNA) where: Base-Base interactions energy: -21.589 where: short stacking energy: -21.589 Base-Backbone interact. energy: -0.091 local terms energy: -35.751543 where: bonds (distance) C4'-P energy: -6.181 bonds (distance) P-C4' energy: -11.324 flat angles C4'-P-C4' energy: -5.903 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -55.678484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.678484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.678484 (E_RNA) where: Base-Base interactions energy: -15.950 where: short stacking energy: -15.950 Base-Backbone interact. energy: -0.004 local terms energy: -39.724484 where: bonds (distance) C4'-P energy: -6.259 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -10.155 flat angles P-C4'-P energy: -4.837 tors. eta vs tors. theta energy: -7.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -52.976550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.976550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.976550 (E_RNA) where: Base-Base interactions energy: -18.564 where: short stacking energy: -16.521 Base-Backbone interact. energy: -0.085 local terms energy: -34.327930 where: bonds (distance) C4'-P energy: -11.132 bonds (distance) P-C4' energy: -9.881 flat angles C4'-P-C4' energy: -9.127 flat angles P-C4'-P energy: -2.990 tors. eta vs tors. theta energy: -1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -117.647276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.647276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.647276 (E_RNA) where: Base-Base interactions energy: -71.028 where: short stacking energy: -34.368 Base-Backbone interact. energy: -0.002 local terms energy: -46.617518 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -11.081 flat angles C4'-P-C4' energy: -8.538 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -9.889 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: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -115.360160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.360160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.360160 (E_RNA) where: Base-Base interactions energy: -70.068 where: short stacking energy: -36.847 Base-Backbone interact. energy: -0.000 local terms energy: -45.291362 where: bonds (distance) C4'-P energy: -10.723 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -9.031 flat angles P-C4'-P energy: -3.785 tors. eta vs tors. theta energy: -10.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -112.503381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.503381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.503381 (E_RNA) where: Base-Base interactions energy: -68.261 where: short stacking energy: -31.867 Base-Backbone interact. energy: -0.012 local terms energy: -44.229528 where: bonds (distance) C4'-P energy: -8.537 bonds (distance) P-C4' energy: -10.885 flat angles C4'-P-C4' energy: -9.091 flat angles P-C4'-P energy: -4.702 tors. eta vs tors. theta energy: -11.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -62.920033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.920033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.920033 (E_RNA) where: Base-Base interactions energy: -24.268 where: short stacking energy: -10.716 Base-Backbone interact. energy: -0.266 local terms energy: -38.386746 where: bonds (distance) C4'-P energy: -10.233 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -7.599 flat angles P-C4'-P energy: -5.510 tors. eta vs tors. theta energy: -3.738 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: 39 Temperature: 1.100000 Total energy: -73.318714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.318714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.318714 (E_RNA) where: Base-Base interactions energy: -31.685 where: short stacking energy: -31.685 Base-Backbone interact. energy: -0.000 local terms energy: -41.633497 where: bonds (distance) C4'-P energy: -7.216 bonds (distance) P-C4' energy: -10.069 flat angles C4'-P-C4' energy: -9.925 flat angles P-C4'-P energy: -4.494 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: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -64.491235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.491235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.491235 (E_RNA) where: Base-Base interactions energy: -26.897 where: short stacking energy: -26.897 Base-Backbone interact. energy: -0.139 local terms energy: -37.455644 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -9.350 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -4.459 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: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -60.290343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.290343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.290343 (E_RNA) where: Base-Base interactions energy: -27.963 where: short stacking energy: -24.757 Base-Backbone interact. energy: 0.101 local terms energy: -32.429038 where: bonds (distance) C4'-P energy: -9.605 bonds (distance) P-C4' energy: -6.386 flat angles C4'-P-C4' energy: -9.914 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: 0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -57.113329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.113329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.113329 (E_RNA) where: Base-Base interactions energy: -19.484 where: short stacking energy: -19.484 Base-Backbone interact. energy: -0.169 local terms energy: -37.459867 where: bonds (distance) C4'-P energy: -8.484 bonds (distance) P-C4' energy: -9.777 flat angles C4'-P-C4' energy: -7.410 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -3.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -54.472724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.472724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.472724 (E_RNA) where: Base-Base interactions energy: -25.672 where: short stacking energy: -22.696 Base-Backbone interact. energy: -0.079 local terms energy: -28.721851 where: bonds (distance) C4'-P energy: -8.003 bonds (distance) P-C4' energy: -4.573 flat angles C4'-P-C4' energy: -7.564 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -3.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -53.612959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.612959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.612959 (E_RNA) where: Base-Base interactions energy: -18.769 where: short stacking energy: -19.569 Base-Backbone interact. energy: -0.684 local terms energy: -34.159489 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -6.911 flat angles C4'-P-C4' energy: -6.940 flat angles P-C4'-P energy: -4.333 tors. eta vs tors. theta energy: -7.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -120.256274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.256274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.256274 (E_RNA) where: Base-Base interactions energy: -73.319 where: short stacking energy: -36.411 Base-Backbone interact. energy: -0.100 local terms energy: -46.837768 where: bonds (distance) C4'-P energy: -10.114 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -10.839 flat angles P-C4'-P energy: -3.866 tors. eta vs tors. theta energy: -10.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -117.659742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.659742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.659742 (E_RNA) where: Base-Base interactions energy: -73.194 where: short stacking energy: -33.418 Base-Backbone interact. energy: -0.238 local terms energy: -44.228274 where: bonds (distance) C4'-P energy: -10.056 bonds (distance) P-C4' energy: -11.335 flat angles C4'-P-C4' energy: -7.230 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -9.345 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: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -114.352153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.352153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.352153 (E_RNA) where: Base-Base interactions energy: -68.187 where: short stacking energy: -35.480 Base-Backbone interact. energy: -0.064 local terms energy: -46.101519 where: bonds (distance) C4'-P energy: -6.867 bonds (distance) P-C4' energy: -11.228 flat angles C4'-P-C4' energy: -9.581 flat angles P-C4'-P energy: -8.616 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: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -75.778271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.778271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.778271 (E_RNA) where: Base-Base interactions energy: -34.166 where: short stacking energy: -34.166 Base-Backbone interact. energy: -0.099 local terms energy: -41.512761 where: bonds (distance) C4'-P energy: -10.535 bonds (distance) P-C4' energy: -7.687 flat angles C4'-P-C4' energy: -8.669 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -9.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -75.556214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.556214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.556214 (E_RNA) where: Base-Base interactions energy: -46.250 where: short stacking energy: -24.856 Base-Backbone interact. energy: -0.201 local terms energy: -29.104563 where: bonds (distance) C4'-P energy: -2.446 bonds (distance) P-C4' energy: -8.517 flat angles C4'-P-C4' energy: -9.105 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -79.515259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.515259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.515259 (E_RNA) where: Base-Base interactions energy: -42.377 where: short stacking energy: -31.335 Base-Backbone interact. energy: -0.015 local terms energy: -37.123389 where: bonds (distance) C4'-P energy: -9.829 bonds (distance) P-C4' energy: -8.786 flat angles C4'-P-C4' energy: -10.216 flat angles P-C4'-P energy: -2.408 tors. eta vs tors. theta energy: -5.885 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: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -56.006165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.006165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.006165 (E_RNA) where: Base-Base interactions energy: -25.523 where: short stacking energy: -23.719 Base-Backbone interact. energy: -0.004 local terms energy: -30.478766 where: bonds (distance) C4'-P energy: -4.633 bonds (distance) P-C4' energy: -7.629 flat angles C4'-P-C4' energy: -7.203 flat angles P-C4'-P energy: -5.080 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -58.624099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.624099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.624099 (E_RNA) where: Base-Base interactions energy: -24.204 where: short stacking energy: -17.709 Base-Backbone interact. energy: 1.013 local terms energy: -35.432973 where: bonds (distance) C4'-P energy: -9.248 bonds (distance) P-C4' energy: -7.713 flat angles C4'-P-C4' energy: -10.565 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -3.928 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: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -55.151723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.151723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.151723 (E_RNA) where: Base-Base interactions energy: -14.955 where: short stacking energy: -14.955 Base-Backbone interact. energy: -0.047 local terms energy: -40.148907 where: bonds (distance) C4'-P energy: -9.489 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -11.371 flat angles P-C4'-P energy: -7.460 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: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -53.620680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.620680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.620680 (E_RNA) where: Base-Base interactions energy: -18.570 where: short stacking energy: -18.570 Base-Backbone interact. energy: -0.059 local terms energy: -34.991920 where: bonds (distance) C4'-P energy: -7.608 bonds (distance) P-C4' energy: -11.553 flat angles C4'-P-C4' energy: -7.039 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: -3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -120.682184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.682184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.682184 (E_RNA) where: Base-Base interactions energy: -71.466 where: short stacking energy: -35.697 Base-Backbone interact. energy: -0.180 local terms energy: -49.037117 where: bonds (distance) C4'-P energy: -11.098 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -11.411 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -9.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -118.429891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.429891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.429891 (E_RNA) where: Base-Base interactions energy: -77.706 where: short stacking energy: -35.682 Base-Backbone interact. energy: 0.163 local terms energy: -40.887169 where: bonds (distance) C4'-P energy: -9.347 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -7.273 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -6.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -126.855586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.855586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.855586 (E_RNA) where: Base-Base interactions energy: -76.278 where: short stacking energy: -41.537 Base-Backbone interact. energy: -0.304 local terms energy: -50.273707 where: bonds (distance) C4'-P energy: -10.250 bonds (distance) P-C4' energy: -9.714 flat angles C4'-P-C4' energy: -9.803 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -111.129032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.129032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.129032 (E_RNA) where: Base-Base interactions energy: -70.492 where: short stacking energy: -34.469 Base-Backbone interact. energy: -0.014 local terms energy: -40.623131 where: bonds (distance) C4'-P energy: -9.836 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -9.530 flat angles P-C4'-P energy: -5.926 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: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -59.992437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.992437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.992437 (E_RNA) where: Base-Base interactions energy: -21.453 where: short stacking energy: -21.453 Base-Backbone interact. energy: -0.007 local terms energy: -38.533059 where: bonds (distance) C4'-P energy: -9.427 bonds (distance) P-C4' energy: -7.725 flat angles C4'-P-C4' energy: -8.553 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -5.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -61.377953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.377953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.377953 (E_RNA) where: Base-Base interactions energy: -21.653 where: short stacking energy: -21.126 Base-Backbone interact. energy: -0.002 local terms energy: -39.722510 where: bonds (distance) C4'-P energy: -9.514 bonds (distance) P-C4' energy: -10.228 flat angles C4'-P-C4' energy: -9.216 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -58.661932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.661932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.661932 (E_RNA) where: Base-Base interactions energy: -20.787 where: short stacking energy: -20.787 Base-Backbone interact. energy: -0.005 local terms energy: -37.870378 where: bonds (distance) C4'-P energy: -8.680 bonds (distance) P-C4' energy: -11.060 flat angles C4'-P-C4' energy: -9.088 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -52.779579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.779579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.779579 (E_RNA) where: Base-Base interactions energy: -26.189 where: short stacking energy: -20.197 Base-Backbone interact. energy: -0.016 local terms energy: -26.573961 where: bonds (distance) C4'-P energy: -10.465 bonds (distance) P-C4' energy: -3.866 flat angles C4'-P-C4' energy: -7.103 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -50.240001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.240001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.240001 (E_RNA) where: Base-Base interactions energy: -16.101 where: short stacking energy: -12.950 Base-Backbone interact. energy: -1.017 local terms energy: -33.122185 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -11.514 flat angles C4'-P-C4' energy: -7.971 flat angles P-C4'-P energy: -4.287 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: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -46.947760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.947760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.947760 (E_RNA) where: Base-Base interactions energy: -12.861 where: short stacking energy: -8.064 Base-Backbone interact. energy: -0.364 local terms energy: -33.722735 where: bonds (distance) C4'-P energy: -6.980 bonds (distance) P-C4' energy: -9.042 flat angles C4'-P-C4' energy: -9.645 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: -2.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -120.952722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.952722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.952722 (E_RNA) where: Base-Base interactions energy: -77.879 where: short stacking energy: -35.168 Base-Backbone interact. energy: -0.016 local terms energy: -43.057512 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -9.305 flat angles C4'-P-C4' energy: -11.153 flat angles P-C4'-P energy: -3.902 tors. eta vs tors. theta energy: -7.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -116.055367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.055367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.055367 (E_RNA) where: Base-Base interactions energy: -71.142 where: short stacking energy: -34.368 Base-Backbone interact. energy: -0.120 local terms energy: -44.793347 where: bonds (distance) C4'-P energy: -5.531 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -11.509 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -9.438 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: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -108.098781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.098781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.098781 (E_RNA) where: Base-Base interactions energy: -70.882 where: short stacking energy: -37.584 Base-Backbone interact. energy: -0.014 local terms energy: -37.202733 where: bonds (distance) C4'-P energy: -7.899 bonds (distance) P-C4' energy: -6.418 flat angles C4'-P-C4' energy: -9.129 flat angles P-C4'-P energy: -5.202 tors. eta vs tors. theta energy: -8.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -115.338704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.338704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.338704 (E_RNA) where: Base-Base interactions energy: -76.520 where: short stacking energy: -38.043 Base-Backbone interact. energy: -0.002 local terms energy: -38.816429 where: bonds (distance) C4'-P energy: -9.733 bonds (distance) P-C4' energy: -7.227 flat angles C4'-P-C4' energy: -11.356 flat angles P-C4'-P energy: -0.777 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: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -67.293099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.293099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.293099 (E_RNA) where: Base-Base interactions energy: -32.314 where: short stacking energy: -24.268 Base-Backbone interact. energy: -0.486 local terms energy: -34.492634 where: bonds (distance) C4'-P energy: -6.840 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -7.060 flat angles P-C4'-P energy: -4.413 tors. eta vs tors. theta energy: -3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -68.076322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.076322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.076322 (E_RNA) where: Base-Base interactions energy: -26.090 where: short stacking energy: -17.343 Base-Backbone interact. energy: -0.045 local terms energy: -41.941664 where: bonds (distance) C4'-P energy: -9.249 bonds (distance) P-C4' energy: -10.866 flat angles C4'-P-C4' energy: -11.068 flat angles P-C4'-P energy: -5.506 tors. eta vs tors. theta energy: -5.252 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: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -63.277314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.277314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.277314 (E_RNA) where: Base-Base interactions energy: -21.912 where: short stacking energy: -21.912 Base-Backbone interact. energy: -0.000 local terms energy: -41.364601 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -11.445 flat angles C4'-P-C4' energy: -10.495 flat angles P-C4'-P energy: -4.275 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: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -57.787926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.787926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.787926 (E_RNA) where: Base-Base interactions energy: -26.905 where: short stacking energy: -26.395 Base-Backbone interact. energy: -0.070 local terms energy: -30.812280 where: bonds (distance) C4'-P energy: -9.620 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -7.791 flat angles P-C4'-P energy: -2.392 tors. eta vs tors. theta energy: -1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -66.862657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.862657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.862657 (E_RNA) where: Base-Base interactions energy: -31.616 where: short stacking energy: -23.190 Base-Backbone interact. energy: -0.150 local terms energy: -35.096777 where: bonds (distance) C4'-P energy: -9.659 bonds (distance) P-C4' energy: -10.492 flat angles C4'-P-C4' energy: -7.098 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: -2.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -50.027768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.027768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.027768 (E_RNA) where: Base-Base interactions energy: -15.464 where: short stacking energy: -13.403 Base-Backbone interact. energy: 0.114 local terms energy: -34.678076 where: bonds (distance) C4'-P energy: -9.766 bonds (distance) P-C4' energy: -8.514 flat angles C4'-P-C4' energy: -9.971 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -1.085 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: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -115.085478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.085478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.085478 (E_RNA) where: Base-Base interactions energy: -72.424 where: short stacking energy: -34.977 Base-Backbone interact. energy: -0.002 local terms energy: -42.659101 where: bonds (distance) C4'-P energy: -10.545 bonds (distance) P-C4' energy: -9.942 flat angles C4'-P-C4' energy: -9.033 flat angles P-C4'-P energy: -4.497 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -111.875658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.875658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.875658 (E_RNA) where: Base-Base interactions energy: -69.133 where: short stacking energy: -34.631 Base-Backbone interact. energy: -0.094 local terms energy: -42.648774 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -7.666 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -120.814884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.814884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.814884 (E_RNA) where: Base-Base interactions energy: -72.561 where: short stacking energy: -37.920 Base-Backbone interact. energy: -0.002 local terms energy: -48.251107 where: bonds (distance) C4'-P energy: -9.435 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -9.181 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -10.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -116.079341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.079341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.079341 (E_RNA) where: Base-Base interactions energy: -70.295 where: short stacking energy: -37.655 Base-Backbone interact. energy: -0.009 local terms energy: -45.775838 where: bonds (distance) C4'-P energy: -8.543 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -9.379 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -9.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -61.890487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.890487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.890487 (E_RNA) where: Base-Base interactions energy: -27.770 where: short stacking energy: -27.770 Base-Backbone interact. energy: -0.002 local terms energy: -34.118417 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -7.029 flat angles C4'-P-C4' energy: -10.494 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -3.348 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: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -77.182182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.182182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.182182 (E_RNA) where: Base-Base interactions energy: -46.931 where: short stacking energy: -28.612 Base-Backbone interact. energy: -0.074 local terms energy: -30.176783 where: bonds (distance) C4'-P energy: -6.734 bonds (distance) P-C4' energy: -10.789 flat angles C4'-P-C4' energy: -3.967 flat angles P-C4'-P energy: -3.624 tors. eta vs tors. theta energy: -5.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -62.695693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.695693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.695693 (E_RNA) where: Base-Base interactions energy: -24.878 where: short stacking energy: -13.631 Base-Backbone interact. energy: 0.035 local terms energy: -37.853061 where: bonds (distance) C4'-P energy: -10.341 bonds (distance) P-C4' energy: -10.964 flat angles C4'-P-C4' energy: -4.957 flat angles P-C4'-P energy: -7.882 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: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -78.860454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.860454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.860454 (E_RNA) where: Base-Base interactions energy: -41.230 where: short stacking energy: -19.926 Base-Backbone interact. energy: -0.009 local terms energy: -37.621554 where: bonds (distance) C4'-P energy: -10.233 bonds (distance) P-C4' energy: -2.093 flat angles C4'-P-C4' energy: -11.163 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -6.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -54.261156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.261156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.261156 (E_RNA) where: Base-Base interactions energy: -13.930 where: short stacking energy: -13.930 Base-Backbone interact. energy: -0.010 local terms energy: -40.321677 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -11.765 flat angles C4'-P-C4' energy: -8.983 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -3.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -46.604159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.604159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.604159 (E_RNA) where: Base-Base interactions energy: -17.858 where: short stacking energy: -15.095 Base-Backbone interact. energy: -0.076 local terms energy: -28.669741 where: bonds (distance) C4'-P energy: -7.361 bonds (distance) P-C4' energy: -10.158 flat angles C4'-P-C4' energy: -6.519 flat angles P-C4'-P energy: -4.846 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: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -120.688333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.688333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.688333 (E_RNA) where: Base-Base interactions energy: -75.307 where: short stacking energy: -40.366 Base-Backbone interact. energy: -0.095 local terms energy: -45.286583 where: bonds (distance) C4'-P energy: -10.279 bonds (distance) P-C4' energy: -9.200 flat angles C4'-P-C4' energy: -9.971 flat angles P-C4'-P energy: -6.008 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: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -124.026613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.026613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.026613 (E_RNA) where: Base-Base interactions energy: -79.077 where: short stacking energy: -43.370 Base-Backbone interact. energy: -0.100 local terms energy: -44.849981 where: bonds (distance) C4'-P energy: -10.295 bonds (distance) P-C4' energy: -9.256 flat angles C4'-P-C4' energy: -10.784 flat angles P-C4'-P energy: -4.647 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: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -112.726388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.726388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.726388 (E_RNA) where: Base-Base interactions energy: -70.348 where: short stacking energy: -34.337 Base-Backbone interact. energy: -0.004 local terms energy: -42.374918 where: bonds (distance) C4'-P energy: -8.284 bonds (distance) P-C4' energy: -10.848 flat angles C4'-P-C4' energy: -8.280 flat angles P-C4'-P energy: -4.088 tors. eta vs tors. theta energy: -10.875 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: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -115.009809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.009809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.009809 (E_RNA) where: Base-Base interactions energy: -67.832 where: short stacking energy: -32.956 Base-Backbone interact. energy: 1.148 local terms energy: -48.324920 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -10.207 flat angles C4'-P-C4' energy: -10.673 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -9.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -73.565763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.565763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.565763 (E_RNA) where: Base-Base interactions energy: -32.716 where: short stacking energy: -28.361 Base-Backbone interact. energy: -0.061 local terms energy: -40.788114 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -9.048 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -10.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -64.658505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.658505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.658505 (E_RNA) where: Base-Base interactions energy: -33.468 where: short stacking energy: -25.793 Base-Backbone interact. energy: 1.845 local terms energy: -33.036005 where: bonds (distance) C4'-P energy: -11.140 bonds (distance) P-C4' energy: -4.878 flat angles C4'-P-C4' energy: -5.538 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -4.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -63.624525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.624525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.624525 (E_RNA) where: Base-Base interactions energy: -24.966 where: short stacking energy: -24.966 Base-Backbone interact. energy: -0.041 local terms energy: -38.617540 where: bonds (distance) C4'-P energy: -7.705 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -10.933 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -4.708 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: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -76.472207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.472207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.472207 (E_RNA) where: Base-Base interactions energy: -42.252 where: short stacking energy: -16.607 Base-Backbone interact. energy: 0.717 local terms energy: -34.937239 where: bonds (distance) C4'-P energy: -9.021 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -7.291 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -1.080 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: 44 Temperature: 1.300000 Total energy: -52.871410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.871410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.871410 (E_RNA) where: Base-Base interactions energy: -19.309 where: short stacking energy: -17.021 Base-Backbone interact. energy: 0.253 local terms energy: -33.815248 where: bonds (distance) C4'-P energy: -9.754 bonds (distance) P-C4' energy: -10.662 flat angles C4'-P-C4' energy: -5.647 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -2.238 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: 44 Temperature: 1.350000 Total energy: -47.079543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.079543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.079543 (E_RNA) where: Base-Base interactions energy: -19.168 where: short stacking energy: -19.168 Base-Backbone interact. energy: -0.002 local terms energy: -27.910037 where: bonds (distance) C4'-P energy: -7.332 bonds (distance) P-C4' energy: -9.707 flat angles C4'-P-C4' energy: -6.297 flat angles P-C4'-P energy: -2.149 tors. eta vs tors. theta energy: -2.425 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: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -113.271107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.271107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.271107 (E_RNA) where: Base-Base interactions energy: -73.472 where: short stacking energy: -34.486 Base-Backbone interact. energy: -0.100 local terms energy: -39.698145 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -11.088 flat angles C4'-P-C4' energy: -10.024 flat angles P-C4'-P energy: -1.239 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: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -123.476037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.476037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.476037 (E_RNA) where: Base-Base interactions energy: -81.375 where: short stacking energy: -44.197 Base-Backbone interact. energy: -0.001 local terms energy: -42.099640 where: bonds (distance) C4'-P energy: -9.194 bonds (distance) P-C4' energy: -11.314 flat angles C4'-P-C4' energy: -9.218 flat angles P-C4'-P energy: -3.834 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: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -123.041948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.041948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.041948 (E_RNA) where: Base-Base interactions energy: -79.002 where: short stacking energy: -41.926 Base-Backbone interact. energy: 0.414 local terms energy: -44.454062 where: bonds (distance) C4'-P energy: -7.376 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -8.381 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -9.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -109.391251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.391251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.391251 (E_RNA) where: Base-Base interactions energy: -68.325 where: short stacking energy: -33.653 Base-Backbone interact. energy: -0.068 local terms energy: -40.998050 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -9.710 flat angles C4'-P-C4' energy: -9.866 flat angles P-C4'-P energy: -5.239 tors. eta vs tors. theta energy: -8.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -66.626253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.626253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.626253 (E_RNA) where: Base-Base interactions energy: -30.479 where: short stacking energy: -24.781 Base-Backbone interact. energy: -0.065 local terms energy: -36.083200 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -3.137 flat angles P-C4'-P energy: -6.631 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: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -70.218690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.218690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.218690 (E_RNA) where: Base-Base interactions energy: -31.835 where: short stacking energy: -21.885 Base-Backbone interact. energy: -0.003 local terms energy: -38.380047 where: bonds (distance) C4'-P energy: -9.514 bonds (distance) P-C4' energy: -10.620 flat angles C4'-P-C4' energy: -8.324 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -3.116 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: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -71.484354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.484354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.484354 (E_RNA) where: Base-Base interactions energy: -31.909 where: short stacking energy: -22.618 Base-Backbone interact. energy: -0.480 local terms energy: -39.095346 where: bonds (distance) C4'-P energy: -9.600 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.428 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -50.582768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.582768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.582768 (E_RNA) where: Base-Base interactions energy: -17.677 where: short stacking energy: -17.677 Base-Backbone interact. energy: 0.150 local terms energy: -33.055972 where: bonds (distance) C4'-P energy: -6.206 bonds (distance) P-C4' energy: -11.314 flat angles C4'-P-C4' energy: -7.619 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: 0.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -58.076588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.076588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.076588 (E_RNA) where: Base-Base interactions energy: -18.157 where: short stacking energy: -18.157 Base-Backbone interact. energy: -0.010 local terms energy: -39.909235 where: bonds (distance) C4'-P energy: -9.841 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -9.663 flat angles P-C4'-P energy: -4.929 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -48.715024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.715024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.715024 (E_RNA) where: Base-Base interactions energy: -19.385 where: short stacking energy: -19.385 Base-Backbone interact. energy: -0.049 local terms energy: -29.280679 where: bonds (distance) C4'-P energy: -5.393 bonds (distance) P-C4' energy: -8.841 flat angles C4'-P-C4' energy: -8.030 flat angles P-C4'-P energy: -2.775 tors. eta vs tors. theta energy: -4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -122.944519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.944519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.944519 (E_RNA) where: Base-Base interactions energy: -77.690 where: short stacking energy: -39.708 Base-Backbone interact. energy: -0.099 local terms energy: -45.155708 where: bonds (distance) C4'-P energy: -9.869 bonds (distance) P-C4' energy: -10.482 flat angles C4'-P-C4' energy: -10.474 flat angles P-C4'-P energy: -1.464 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -124.569963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.569963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.569963 (E_RNA) where: Base-Base interactions energy: -77.432 where: short stacking energy: -39.019 Base-Backbone interact. energy: -0.221 local terms energy: -46.916475 where: bonds (distance) C4'-P energy: -10.599 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -7.412 flat angles P-C4'-P energy: -4.904 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: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -118.557939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.557939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.557939 (E_RNA) where: Base-Base interactions energy: -70.498 where: short stacking energy: -36.582 Base-Backbone interact. energy: -0.099 local terms energy: -47.960197 where: bonds (distance) C4'-P energy: -10.093 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -11.393 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -9.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -121.010950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.010950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.010950 (E_RNA) where: Base-Base interactions energy: -74.793 where: short stacking energy: -38.475 Base-Backbone interact. energy: -0.005 local terms energy: -46.212997 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -6.587 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -10.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -100.987288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.987288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.987288 (E_RNA) where: Base-Base interactions energy: -58.344 where: short stacking energy: -36.470 Base-Backbone interact. energy: -0.066 local terms energy: -42.577888 where: bonds (distance) C4'-P energy: -7.339 bonds (distance) P-C4' energy: -9.053 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -3.910 tors. eta vs tors. theta energy: -10.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -68.003599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.003599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.003599 (E_RNA) where: Base-Base interactions energy: -29.432 where: short stacking energy: -21.440 Base-Backbone interact. energy: -0.071 local terms energy: -38.500880 where: bonds (distance) C4'-P energy: -8.541 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -9.055 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -59.088210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.088210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.088210 (E_RNA) where: Base-Base interactions energy: -23.800 where: short stacking energy: -22.691 Base-Backbone interact. energy: -0.067 local terms energy: -35.221646 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -9.614 flat angles C4'-P-C4' energy: -8.049 flat angles P-C4'-P energy: -4.459 tors. eta vs tors. theta energy: -6.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -55.477939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.477939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.477939 (E_RNA) where: Base-Base interactions energy: -20.486 where: short stacking energy: -20.486 Base-Backbone interact. energy: -0.153 local terms energy: -34.838729 where: bonds (distance) C4'-P energy: -11.008 bonds (distance) P-C4' energy: -7.465 flat angles C4'-P-C4' energy: -7.819 flat angles P-C4'-P energy: -5.080 tors. eta vs tors. theta energy: -3.467 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: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -52.740185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.740185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.740185 (E_RNA) where: Base-Base interactions energy: -15.521 where: short stacking energy: -15.521 Base-Backbone interact. energy: -0.208 local terms energy: -37.011571 where: bonds (distance) C4'-P energy: -8.980 bonds (distance) P-C4' energy: -10.532 flat angles C4'-P-C4' energy: -9.171 flat angles P-C4'-P energy: -7.038 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: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -55.105259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.105259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.105259 (E_RNA) where: Base-Base interactions energy: -21.609 where: short stacking energy: -21.609 Base-Backbone interact. energy: -0.027 local terms energy: -33.470043 where: bonds (distance) C4'-P energy: -10.582 bonds (distance) P-C4' energy: -5.825 flat angles C4'-P-C4' energy: -7.653 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -1.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -121.875280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.875280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.875280 (E_RNA) where: Base-Base interactions energy: -75.121 where: short stacking energy: -38.523 Base-Backbone interact. energy: -1.182 local terms energy: -45.572575 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -8.526 flat angles C4'-P-C4' energy: -9.882 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -8.695 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: 47 Temperature: 0.950000 Total energy: -120.441021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.441021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.441021 (E_RNA) where: Base-Base interactions energy: -73.608 where: short stacking energy: -37.255 Base-Backbone interact. energy: -0.762 local terms energy: -46.071530 where: bonds (distance) C4'-P energy: -9.704 bonds (distance) P-C4' energy: -9.044 flat angles C4'-P-C4' energy: -9.355 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -10.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -120.370941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.370941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.370941 (E_RNA) where: Base-Base interactions energy: -73.551 where: short stacking energy: -40.180 Base-Backbone interact. energy: -0.073 local terms energy: -46.746706 where: bonds (distance) C4'-P energy: -9.406 bonds (distance) P-C4' energy: -10.599 flat angles C4'-P-C4' energy: -10.828 flat angles P-C4'-P energy: -3.972 tors. eta vs tors. theta energy: -11.942 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: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -118.657820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.657820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.657820 (E_RNA) where: Base-Base interactions energy: -76.646 where: short stacking energy: -41.927 Base-Backbone interact. energy: 0.474 local terms energy: -42.485792 where: bonds (distance) C4'-P energy: -6.181 bonds (distance) P-C4' energy: -8.437 flat angles C4'-P-C4' energy: -9.025 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -11.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -87.531173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.531173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.531173 (E_RNA) where: Base-Base interactions energy: -40.834 where: short stacking energy: -40.667 Base-Backbone interact. energy: -0.001 local terms energy: -46.696162 where: bonds (distance) C4'-P energy: -9.530 bonds (distance) P-C4' energy: -10.982 flat angles C4'-P-C4' energy: -9.399 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -10.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -57.659910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.659910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.659910 (E_RNA) where: Base-Base interactions energy: -23.733 where: short stacking energy: -18.042 Base-Backbone interact. energy: -0.078 local terms energy: -33.848766 where: bonds (distance) C4'-P energy: -9.178 bonds (distance) P-C4' energy: -10.581 flat angles C4'-P-C4' energy: -9.908 flat angles P-C4'-P energy: -2.897 tors. eta vs tors. theta energy: -1.286 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: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -60.739986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.739986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.739986 (E_RNA) where: Base-Base interactions energy: -28.127 where: short stacking energy: -27.592 Base-Backbone interact. energy: -0.039 local terms energy: -32.573422 where: bonds (distance) C4'-P energy: -9.781 bonds (distance) P-C4' energy: -9.792 flat angles C4'-P-C4' energy: -4.237 flat angles P-C4'-P energy: -2.736 tors. eta vs tors. theta energy: -6.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -54.873127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.873127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.873127 (E_RNA) where: Base-Base interactions energy: -18.747 where: short stacking energy: -18.699 Base-Backbone interact. energy: -0.002 local terms energy: -36.124657 where: bonds (distance) C4'-P energy: -8.058 bonds (distance) P-C4' energy: -10.860 flat angles C4'-P-C4' energy: -9.171 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -58.045294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.045294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.045294 (E_RNA) where: Base-Base interactions energy: -22.224 where: short stacking energy: -22.224 Base-Backbone interact. energy: -0.014 local terms energy: -35.806632 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -12.265 flat angles C4'-P-C4' energy: -7.958 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -57.622982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.622982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.622982 (E_RNA) where: Base-Base interactions energy: -24.685 where: short stacking energy: -21.552 Base-Backbone interact. energy: -0.013 local terms energy: -32.925053 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -10.243 flat angles C4'-P-C4' energy: -1.284 flat angles P-C4'-P energy: -3.402 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: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -122.460539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.460539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.460539 (E_RNA) where: Base-Base interactions energy: -75.277 where: short stacking energy: -39.379 Base-Backbone interact. energy: -0.008 local terms energy: -47.176105 where: bonds (distance) C4'-P energy: -9.311 bonds (distance) P-C4' energy: -11.118 flat angles C4'-P-C4' energy: -10.728 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -9.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -126.146254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.146254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.146254 (E_RNA) where: Base-Base interactions energy: -77.005 where: short stacking energy: -42.394 Base-Backbone interact. energy: -0.360 local terms energy: -48.781972 where: bonds (distance) C4'-P energy: -9.360 bonds (distance) P-C4' energy: -11.081 flat angles C4'-P-C4' energy: -10.893 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -11.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -117.107951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.107951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.107951 (E_RNA) where: Base-Base interactions energy: -72.929 where: short stacking energy: -33.098 Base-Backbone interact. energy: -0.090 local terms energy: -44.089539 where: bonds (distance) C4'-P energy: -9.604 bonds (distance) P-C4' energy: -11.994 flat angles C4'-P-C4' energy: -6.507 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -10.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -115.309264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.309264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.309264 (E_RNA) where: Base-Base interactions energy: -73.894 where: short stacking energy: -39.466 Base-Backbone interact. energy: -0.095 local terms energy: -41.320386 where: bonds (distance) C4'-P energy: -10.366 bonds (distance) P-C4' energy: -8.965 flat angles C4'-P-C4' energy: -9.888 flat angles P-C4'-P energy: -2.836 tors. eta vs tors. theta energy: -9.266 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: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -74.410667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.410667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.410667 (E_RNA) where: Base-Base interactions energy: -32.286 where: short stacking energy: -32.286 Base-Backbone interact. energy: -0.002 local terms energy: -42.122823 where: bonds (distance) C4'-P energy: -9.496 bonds (distance) P-C4' energy: -10.237 flat angles C4'-P-C4' energy: -8.852 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -6.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -63.070960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.070960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.070960 (E_RNA) where: Base-Base interactions energy: -25.345 where: short stacking energy: -22.239 Base-Backbone interact. energy: -0.113 local terms energy: -37.612860 where: bonds (distance) C4'-P energy: -8.574 bonds (distance) P-C4' energy: -11.765 flat angles C4'-P-C4' energy: -9.799 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -2.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -55.834437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.834437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.834437 (E_RNA) where: Base-Base interactions energy: -16.969 where: short stacking energy: -16.969 Base-Backbone interact. energy: -0.003 local terms energy: -38.861692 where: bonds (distance) C4'-P energy: -9.728 bonds (distance) P-C4' energy: -9.523 flat angles C4'-P-C4' energy: -8.751 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -56.350262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.350262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.350262 (E_RNA) where: Base-Base interactions energy: -27.432 where: short stacking energy: -24.649 Base-Backbone interact. energy: 0.073 local terms energy: -28.991393 where: bonds (distance) C4'-P energy: -9.514 bonds (distance) P-C4' energy: -7.234 flat angles C4'-P-C4' energy: -8.010 flat angles P-C4'-P energy: -0.904 tors. eta vs tors. theta energy: -3.329 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: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -52.200110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.200110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.200110 (E_RNA) where: Base-Base interactions energy: -15.166 where: short stacking energy: -15.166 Base-Backbone interact. energy: -0.021 local terms energy: -37.012285 where: bonds (distance) C4'-P energy: -9.013 bonds (distance) P-C4' energy: -9.379 flat angles C4'-P-C4' energy: -10.644 flat angles P-C4'-P energy: -2.687 tors. eta vs tors. theta energy: -5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -52.407595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.407595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.407595 (E_RNA) where: Base-Base interactions energy: -19.034 where: short stacking energy: -15.790 Base-Backbone interact. energy: 0.577 local terms energy: -33.950793 where: bonds (distance) C4'-P energy: -11.178 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -6.947 flat angles P-C4'-P energy: -2.896 tors. eta vs tors. theta energy: -2.536 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: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -125.337279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.337279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.337279 (E_RNA) where: Base-Base interactions energy: -77.510 where: short stacking energy: -38.924 Base-Backbone interact. energy: 0.352 local terms energy: -48.179548 where: bonds (distance) C4'-P energy: -9.662 bonds (distance) P-C4' energy: -10.274 flat angles C4'-P-C4' energy: -10.557 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -9.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -124.774109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.774109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.774109 (E_RNA) where: Base-Base interactions energy: -77.969 where: short stacking energy: -40.590 Base-Backbone interact. energy: -0.404 local terms energy: -46.401414 where: bonds (distance) C4'-P energy: -9.186 bonds (distance) P-C4' energy: -10.619 flat angles C4'-P-C4' energy: -8.630 flat angles P-C4'-P energy: -6.752 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: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -121.100738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.100738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.100738 (E_RNA) where: Base-Base interactions energy: -74.303 where: short stacking energy: -36.852 Base-Backbone interact. energy: -0.400 local terms energy: -46.397854 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -8.357 flat angles C4'-P-C4' energy: -10.274 flat angles P-C4'-P energy: -9.140 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: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -109.162644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.162644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.162644 (E_RNA) where: Base-Base interactions energy: -68.005 where: short stacking energy: -31.036 Base-Backbone interact. energy: -0.074 local terms energy: -41.082698 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -8.821 flat angles C4'-P-C4' energy: -7.610 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -64.048362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.048362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.048362 (E_RNA) where: Base-Base interactions energy: -26.485 where: short stacking energy: -22.389 Base-Backbone interact. energy: -0.013 local terms energy: -37.550182 where: bonds (distance) C4'-P energy: -6.960 bonds (distance) P-C4' energy: -11.476 flat angles C4'-P-C4' energy: -8.443 flat angles P-C4'-P energy: -4.262 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -67.649872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.649872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.649872 (E_RNA) where: Base-Base interactions energy: -37.160 where: short stacking energy: -26.924 Base-Backbone interact. energy: -0.059 local terms energy: -30.431134 where: bonds (distance) C4'-P energy: -6.531 bonds (distance) P-C4' energy: -7.045 flat angles C4'-P-C4' energy: -10.012 flat angles P-C4'-P energy: -2.556 tors. eta vs tors. theta energy: -4.287 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: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -72.161048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.161048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.161048 (E_RNA) where: Base-Base interactions energy: -32.359 where: short stacking energy: -31.402 Base-Backbone interact. energy: -0.049 local terms energy: -39.752638 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -9.923 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -6.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -60.202212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.202212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.202212 (E_RNA) where: Base-Base interactions energy: -19.329 where: short stacking energy: -19.329 Base-Backbone interact. energy: -0.006 local terms energy: -40.867628 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -11.293 flat angles C4'-P-C4' energy: -7.695 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -57.440409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.440409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.440409 (E_RNA) where: Base-Base interactions energy: -21.105 where: short stacking energy: -21.105 Base-Backbone interact. energy: -0.163 local terms energy: -36.173095 where: bonds (distance) C4'-P energy: -9.998 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -7.189 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -1.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -54.367300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.367300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.367300 (E_RNA) where: Base-Base interactions energy: -21.678 where: short stacking energy: -17.486 Base-Backbone interact. energy: -0.042 local terms energy: -32.647276 where: bonds (distance) C4'-P energy: -9.168 bonds (distance) P-C4' energy: -8.161 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -3.700 tors. eta vs tors. theta energy: -0.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -125.349279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.349279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.349279 (E_RNA) where: Base-Base interactions energy: -74.200 where: short stacking energy: -39.883 Base-Backbone interact. energy: -0.394 local terms energy: -50.755365 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -11.525 flat angles C4'-P-C4' energy: -8.118 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -11.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -120.575728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.575728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.575728 (E_RNA) where: Base-Base interactions energy: -74.777 where: short stacking energy: -39.372 Base-Backbone interact. energy: -0.002 local terms energy: -45.797488 where: bonds (distance) C4'-P energy: -9.162 bonds (distance) P-C4' energy: -8.688 flat angles C4'-P-C4' energy: -9.816 flat angles P-C4'-P energy: -7.570 tors. eta vs tors. theta energy: -10.561 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: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -114.400029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.400029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.400029 (E_RNA) where: Base-Base interactions energy: -68.059 where: short stacking energy: -33.975 Base-Backbone interact. energy: -0.024 local terms energy: -46.316604 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -8.043 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -8.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -118.526764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.526764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.526764 (E_RNA) where: Base-Base interactions energy: -72.111 where: short stacking energy: -39.090 Base-Backbone interact. energy: -0.001 local terms energy: -46.414987 where: bonds (distance) C4'-P energy: -9.604 bonds (distance) P-C4' energy: -10.722 flat angles C4'-P-C4' energy: -6.684 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -11.778 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: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -69.506902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.506902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.506902 (E_RNA) where: Base-Base interactions energy: -34.449 where: short stacking energy: -34.449 Base-Backbone interact. energy: -0.084 local terms energy: -34.973713 where: bonds (distance) C4'-P energy: -8.645 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -5.945 flat angles P-C4'-P energy: -2.644 tors. eta vs tors. theta energy: -6.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -60.421354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.421354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.421354 (E_RNA) where: Base-Base interactions energy: -19.751 where: short stacking energy: -17.817 Base-Backbone interact. energy: -0.035 local terms energy: -40.634717 where: bonds (distance) C4'-P energy: -10.429 bonds (distance) P-C4' energy: -9.488 flat angles C4'-P-C4' energy: -9.550 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -62.757732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.757732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.757732 (E_RNA) where: Base-Base interactions energy: -28.905 where: short stacking energy: -23.815 Base-Backbone interact. energy: 0.201 local terms energy: -34.053664 where: bonds (distance) C4'-P energy: -5.928 bonds (distance) P-C4' energy: -10.594 flat angles C4'-P-C4' energy: -8.360 flat angles P-C4'-P energy: -5.800 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: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -58.650716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.650716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.650716 (E_RNA) where: Base-Base interactions energy: -31.435 where: short stacking energy: -18.670 Base-Backbone interact. energy: -0.018 local terms energy: -27.198050 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -5.219 flat angles C4'-P-C4' energy: -7.179 flat angles P-C4'-P energy: -3.915 tors. eta vs tors. theta energy: 0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -52.593586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.593586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.593586 (E_RNA) where: Base-Base interactions energy: -26.227 where: short stacking energy: -4.275 Base-Backbone interact. energy: -0.040 local terms energy: -26.326653 where: bonds (distance) C4'-P energy: -7.130 bonds (distance) P-C4' energy: -9.609 flat angles C4'-P-C4' energy: -11.232 flat angles P-C4'-P energy: -2.641 tors. eta vs tors. theta energy: 4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -52.759812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.759812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.759812 (E_RNA) where: Base-Base interactions energy: -20.820 where: short stacking energy: -20.281 Base-Backbone interact. energy: -0.083 local terms energy: -31.857085 where: bonds (distance) C4'-P energy: -5.325 bonds (distance) P-C4' energy: -9.284 flat angles C4'-P-C4' energy: -5.945 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -4.131 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: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -124.583283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.583283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.583283 (E_RNA) where: Base-Base interactions energy: -76.530 where: short stacking energy: -39.502 Base-Backbone interact. energy: -0.057 local terms energy: -47.995885 where: bonds (distance) C4'-P energy: -10.217 bonds (distance) P-C4' energy: -11.296 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -4.226 tors. eta vs tors. theta energy: -10.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -120.795548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.795548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.795548 (E_RNA) where: Base-Base interactions energy: -71.082 where: short stacking energy: -36.787 Base-Backbone interact. energy: -1.195 local terms energy: -48.518221 where: bonds (distance) C4'-P energy: -9.666 bonds (distance) P-C4' energy: -11.250 flat angles C4'-P-C4' energy: -10.697 flat angles P-C4'-P energy: -6.630 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: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -113.160693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.160693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.160693 (E_RNA) where: Base-Base interactions energy: -71.313 where: short stacking energy: -37.809 Base-Backbone interact. energy: -0.003 local terms energy: -41.844724 where: bonds (distance) C4'-P energy: -9.249 bonds (distance) P-C4' energy: -7.477 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -8.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -103.491873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.491873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.491873 (E_RNA) where: Base-Base interactions energy: -63.782 where: short stacking energy: -26.675 Base-Backbone interact. energy: -1.179 local terms energy: -38.530965 where: bonds (distance) C4'-P energy: -9.642 bonds (distance) P-C4' energy: -10.443 flat angles C4'-P-C4' energy: -10.005 flat angles P-C4'-P energy: -2.859 tors. eta vs tors. theta energy: -5.582 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: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -70.630781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.630781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.630781 (E_RNA) where: Base-Base interactions energy: -30.655 where: short stacking energy: -30.655 Base-Backbone interact. energy: -0.166 local terms energy: -39.810525 where: bonds (distance) C4'-P energy: -5.374 bonds (distance) P-C4' energy: -11.743 flat angles C4'-P-C4' energy: -9.955 flat angles P-C4'-P energy: -7.164 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: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -54.185284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.185284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.185284 (E_RNA) where: Base-Base interactions energy: -24.770 where: short stacking energy: -22.314 Base-Backbone interact. energy: -0.772 local terms energy: -28.643681 where: bonds (distance) C4'-P energy: -9.849 bonds (distance) P-C4' energy: -7.884 flat angles C4'-P-C4' energy: -4.167 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: 0.097 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: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -61.502158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.502158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.502158 (E_RNA) where: Base-Base interactions energy: -29.600 where: short stacking energy: -29.600 Base-Backbone interact. energy: -0.000 local terms energy: -31.901435 where: bonds (distance) C4'-P energy: -7.750 bonds (distance) P-C4' energy: -8.794 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: 0.586 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: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -62.091263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.091263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.091263 (E_RNA) where: Base-Base interactions energy: -18.767 where: short stacking energy: -18.767 Base-Backbone interact. energy: -0.103 local terms energy: -43.221784 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -9.884 flat angles C4'-P-C4' energy: -11.161 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -6.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -65.409791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.409791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.409791 (E_RNA) where: Base-Base interactions energy: -23.408 where: short stacking energy: -21.292 Base-Backbone interact. energy: -0.742 local terms energy: -41.259865 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -9.680 flat angles P-C4'-P energy: -8.897 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: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -66.978848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.978848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.978848 (E_RNA) where: Base-Base interactions energy: -34.410 where: short stacking energy: -14.016 Base-Backbone interact. energy: -0.054 local terms energy: -32.514218 where: bonds (distance) C4'-P energy: -4.409 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -7.836 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -4.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -123.224892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.224892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.224892 (E_RNA) where: Base-Base interactions energy: -74.415 where: short stacking energy: -35.531 Base-Backbone interact. energy: -0.111 local terms energy: -48.698161 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -11.179 flat angles P-C4'-P energy: -4.694 tors. eta vs tors. theta energy: -9.797 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: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -124.061803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.061803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.061803 (E_RNA) where: Base-Base interactions energy: -75.060 where: short stacking energy: -38.044 Base-Backbone interact. energy: -0.099 local terms energy: -48.902685 where: bonds (distance) C4'-P energy: -10.056 bonds (distance) P-C4' energy: -11.514 flat angles C4'-P-C4' energy: -10.105 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -108.194484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.194484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.194484 (E_RNA) where: Base-Base interactions energy: -68.477 where: short stacking energy: -34.945 Base-Backbone interact. energy: -0.145 local terms energy: -39.572598 where: bonds (distance) C4'-P energy: -9.079 bonds (distance) P-C4' energy: -8.060 flat angles C4'-P-C4' energy: -8.794 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -7.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -118.822319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.822319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.822319 (E_RNA) where: Base-Base interactions energy: -71.099 where: short stacking energy: -39.131 Base-Backbone interact. energy: -0.263 local terms energy: -47.460802 where: bonds (distance) C4'-P energy: -9.741 bonds (distance) P-C4' energy: -9.535 flat angles C4'-P-C4' energy: -11.141 flat angles P-C4'-P energy: -3.428 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: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -78.681258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.681258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.681258 (E_RNA) where: Base-Base interactions energy: -44.798 where: short stacking energy: -29.339 Base-Backbone interact. energy: -0.102 local terms energy: -33.781904 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -9.749 flat angles C4'-P-C4' energy: -9.583 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -1.454 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: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -66.775899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.775899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.775899 (E_RNA) where: Base-Base interactions energy: -28.025 where: short stacking energy: -27.935 Base-Backbone interact. energy: -1.487 local terms energy: -37.263263 where: bonds (distance) C4'-P energy: -9.745 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.326 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -5.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -61.634926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.634926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.634926 (E_RNA) where: Base-Base interactions energy: -24.526 where: short stacking energy: -17.257 Base-Backbone interact. energy: -0.126 local terms energy: -36.982525 where: bonds (distance) C4'-P energy: -10.573 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -7.150 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -58.933462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.933462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.933462 (E_RNA) where: Base-Base interactions energy: -24.035 where: short stacking energy: -13.075 Base-Backbone interact. energy: -0.042 local terms energy: -34.856669 where: bonds (distance) C4'-P energy: -6.441 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -9.719 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -1.772 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: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -62.342219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.342219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.342219 (E_RNA) where: Base-Base interactions energy: -22.113 where: short stacking energy: -22.113 Base-Backbone interact. energy: -0.000 local terms energy: -40.229221 where: bonds (distance) C4'-P energy: -9.973 bonds (distance) P-C4' energy: -8.742 flat angles C4'-P-C4' energy: -10.405 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -5.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -55.861239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.861239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.861239 (E_RNA) where: Base-Base interactions energy: -25.451 where: short stacking energy: -14.779 Base-Backbone interact. energy: -0.104 local terms energy: -30.306348 where: bonds (distance) C4'-P energy: -6.728 bonds (distance) P-C4' energy: -5.396 flat angles C4'-P-C4' energy: -8.907 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: -4.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -122.522093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.522093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.522093 (E_RNA) where: Base-Base interactions energy: -77.500 where: short stacking energy: -39.086 Base-Backbone interact. energy: -0.205 local terms energy: -44.816502 where: bonds (distance) C4'-P energy: -9.419 bonds (distance) P-C4' energy: -8.351 flat angles C4'-P-C4' energy: -9.141 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -12.579 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: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -112.959205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.959205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.959205 (E_RNA) where: Base-Base interactions energy: -70.906 where: short stacking energy: -37.029 Base-Backbone interact. energy: -0.410 local terms energy: -41.643519 where: bonds (distance) C4'-P energy: -11.480 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -8.270 flat angles P-C4'-P energy: -3.418 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -117.837579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.837579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.837579 (E_RNA) where: Base-Base interactions energy: -72.064 where: short stacking energy: -33.965 Base-Backbone interact. energy: -0.001 local terms energy: -45.772899 where: bonds (distance) C4'-P energy: -10.085 bonds (distance) P-C4' energy: -9.672 flat angles C4'-P-C4' energy: -10.180 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -8.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -109.619685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.619685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.619685 (E_RNA) where: Base-Base interactions energy: -69.109 where: short stacking energy: -33.268 Base-Backbone interact. energy: -0.077 local terms energy: -40.434112 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -9.584 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -79.790996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.790996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.790996 (E_RNA) where: Base-Base interactions energy: -36.851 where: short stacking energy: -26.087 Base-Backbone interact. energy: -1.345 local terms energy: -41.594058 where: bonds (distance) C4'-P energy: -10.565 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -10.140 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -64.828151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.828151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.828151 (E_RNA) where: Base-Base interactions energy: -25.052 where: short stacking energy: -25.052 Base-Backbone interact. energy: -0.012 local terms energy: -39.763690 where: bonds (distance) C4'-P energy: -10.101 bonds (distance) P-C4' energy: -9.848 flat angles C4'-P-C4' energy: -8.212 flat angles P-C4'-P energy: -5.530 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: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -68.268945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.268945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.268945 (E_RNA) where: Base-Base interactions energy: -28.561 where: short stacking energy: -28.561 Base-Backbone interact. energy: -0.001 local terms energy: -39.706053 where: bonds (distance) C4'-P energy: -6.773 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -9.212 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -10.285 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: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -49.102282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.102282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.102282 (E_RNA) where: Base-Base interactions energy: -19.094 where: short stacking energy: -19.094 Base-Backbone interact. energy: -0.178 local terms energy: -29.829771 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -8.409 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -0.832 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: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -59.252162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.252162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.252162 (E_RNA) where: Base-Base interactions energy: -22.438 where: short stacking energy: -20.548 Base-Backbone interact. energy: -0.014 local terms energy: -36.800437 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.478 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -2.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -54.377426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.377426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.377426 (E_RNA) where: Base-Base interactions energy: -20.073 where: short stacking energy: -20.073 Base-Backbone interact. energy: -0.015 local terms energy: -34.289672 where: bonds (distance) C4'-P energy: -7.853 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -9.076 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -125.625950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.625950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.625950 (E_RNA) where: Base-Base interactions energy: -76.582 where: short stacking energy: -37.784 Base-Backbone interact. energy: -0.909 local terms energy: -48.135686 where: bonds (distance) C4'-P energy: -8.752 bonds (distance) P-C4' energy: -11.063 flat angles C4'-P-C4' energy: -10.132 flat angles P-C4'-P energy: -7.553 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: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -111.090770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.090770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.090770 (E_RNA) where: Base-Base interactions energy: -67.742 where: short stacking energy: -34.192 Base-Backbone interact. energy: -0.020 local terms energy: -43.328599 where: bonds (distance) C4'-P energy: -6.184 bonds (distance) P-C4' energy: -10.510 flat angles C4'-P-C4' energy: -11.490 flat angles P-C4'-P energy: -7.233 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: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -111.874224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.874224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.874224 (E_RNA) where: Base-Base interactions energy: -71.352 where: short stacking energy: -38.408 Base-Backbone interact. energy: 0.197 local terms energy: -40.718734 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.115 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -104.531226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.531226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.531226 (E_RNA) where: Base-Base interactions energy: -64.879 where: short stacking energy: -31.670 Base-Backbone interact. energy: -0.454 local terms energy: -39.198989 where: bonds (distance) C4'-P energy: -7.361 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -9.285 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -6.284 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: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -73.453767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.453767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.453767 (E_RNA) where: Base-Base interactions energy: -29.082 where: short stacking energy: -29.082 Base-Backbone interact. energy: -0.014 local terms energy: -44.357854 where: bonds (distance) C4'-P energy: -8.594 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -8.741 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -8.741 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: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -90.309481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.309481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.309481 (E_RNA) where: Base-Base interactions energy: -63.638 where: short stacking energy: -22.936 Base-Backbone interact. energy: -0.127 local terms energy: -26.543648 where: bonds (distance) C4'-P energy: -10.561 bonds (distance) P-C4' energy: -7.289 flat angles C4'-P-C4' energy: -3.067 flat angles P-C4'-P energy: -2.759 tors. eta vs tors. theta energy: -2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -56.813472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.813472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.813472 (E_RNA) where: Base-Base interactions energy: -17.696 where: short stacking energy: -17.696 Base-Backbone interact. energy: -0.079 local terms energy: -39.038103 where: bonds (distance) C4'-P energy: -9.538 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -7.758 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -4.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -61.946132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.946132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.946132 (E_RNA) where: Base-Base interactions energy: -31.698 where: short stacking energy: -18.077 Base-Backbone interact. energy: 0.391 local terms energy: -30.638645 where: bonds (distance) C4'-P energy: -8.217 bonds (distance) P-C4' energy: -10.379 flat angles C4'-P-C4' energy: -7.231 flat angles P-C4'-P energy: -3.376 tors. eta vs tors. theta energy: -1.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -52.876755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.876755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.876755 (E_RNA) where: Base-Base interactions energy: -23.223 where: short stacking energy: -19.147 Base-Backbone interact. energy: -0.057 local terms energy: -29.596687 where: bonds (distance) C4'-P energy: -6.019 bonds (distance) P-C4' energy: -6.165 flat angles C4'-P-C4' energy: -9.436 flat angles P-C4'-P energy: -4.519 tors. eta vs tors. theta energy: -3.457 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: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -51.423377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.423377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.423377 (E_RNA) where: Base-Base interactions energy: -12.130 where: short stacking energy: -12.130 Base-Backbone interact. energy: -0.124 local terms energy: -39.169480 where: bonds (distance) C4'-P energy: -8.840 bonds (distance) P-C4' energy: -11.109 flat angles C4'-P-C4' energy: -10.125 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -116.775261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.775261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.775261 (E_RNA) where: Base-Base interactions energy: -72.970 where: short stacking energy: -35.778 Base-Backbone interact. energy: -0.552 local terms energy: -43.253372 where: bonds (distance) C4'-P energy: -6.528 bonds (distance) P-C4' energy: -10.627 flat angles C4'-P-C4' energy: -8.987 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -123.954020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.954020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.954020 (E_RNA) where: Base-Base interactions energy: -75.577 where: short stacking energy: -38.011 Base-Backbone interact. energy: -0.002 local terms energy: -48.374498 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -11.578 flat angles C4'-P-C4' energy: -9.487 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -9.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -113.591940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.591940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.591940 (E_RNA) where: Base-Base interactions energy: -64.440 where: short stacking energy: -31.131 Base-Backbone interact. energy: -0.777 local terms energy: -48.374136 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -9.681 flat angles P-C4'-P energy: -7.449 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: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -108.194310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.194310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.194310 (E_RNA) where: Base-Base interactions energy: -66.366 where: short stacking energy: -30.961 Base-Backbone interact. energy: -0.051 local terms energy: -41.777925 where: bonds (distance) C4'-P energy: -9.410 bonds (distance) P-C4' energy: -10.504 flat angles C4'-P-C4' energy: -8.917 flat angles P-C4'-P energy: -3.868 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: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -65.741994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.741994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.741994 (E_RNA) where: Base-Base interactions energy: -25.997 where: short stacking energy: -25.997 Base-Backbone interact. energy: -0.003 local terms energy: -39.742109 where: bonds (distance) C4'-P energy: -6.698 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -9.358 flat angles P-C4'-P energy: -5.197 tors. eta vs tors. theta energy: -7.011 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: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -92.995891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.995891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.995891 (E_RNA) where: Base-Base interactions energy: -61.733 where: short stacking energy: -19.116 Base-Backbone interact. energy: -0.121 local terms energy: -31.141802 where: bonds (distance) C4'-P energy: -7.237 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -9.631 flat angles P-C4'-P energy: -4.370 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -56.222211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.222211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.222211 (E_RNA) where: Base-Base interactions energy: -20.656 where: short stacking energy: -20.656 Base-Backbone interact. energy: -0.000 local terms energy: -35.565937 where: bonds (distance) C4'-P energy: -5.834 bonds (distance) P-C4' energy: -11.240 flat angles C4'-P-C4' energy: -6.643 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -5.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -52.311654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.311654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.311654 (E_RNA) where: Base-Base interactions energy: -20.722 where: short stacking energy: -15.824 Base-Backbone interact. energy: -0.278 local terms energy: -31.311474 where: bonds (distance) C4'-P energy: -6.914 bonds (distance) P-C4' energy: -9.337 flat angles C4'-P-C4' energy: -6.239 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -2.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -78.201450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.201450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.201450 (E_RNA) where: Base-Base interactions energy: -32.510 where: short stacking energy: -32.510 Base-Backbone interact. energy: -0.098 local terms energy: -45.592851 where: bonds (distance) C4'-P energy: -10.014 bonds (distance) P-C4' energy: -8.414 flat angles C4'-P-C4' energy: -10.935 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -7.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -59.533762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.533762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.533762 (E_RNA) where: Base-Base interactions energy: -25.036 where: short stacking energy: -25.036 Base-Backbone interact. energy: -0.058 local terms energy: -34.440107 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -7.581 flat angles C4'-P-C4' energy: -10.121 flat angles P-C4'-P energy: -5.217 tors. eta vs tors. theta energy: -3.452 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: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -119.513089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.513089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.513089 (E_RNA) where: Base-Base interactions energy: -74.078 where: short stacking energy: -37.600 Base-Backbone interact. energy: -1.217 local terms energy: -44.217887 where: bonds (distance) C4'-P energy: -8.507 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -10.749 flat angles P-C4'-P energy: -6.416 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: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -123.715413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.715413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.715413 (E_RNA) where: Base-Base interactions energy: -79.067 where: short stacking energy: -43.213 Base-Backbone interact. energy: -0.174 local terms energy: -44.474730 where: bonds (distance) C4'-P energy: -9.812 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -7.094 flat angles P-C4'-P energy: -4.320 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: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -118.147225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.147225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.147225 (E_RNA) where: Base-Base interactions energy: -73.988 where: short stacking energy: -36.319 Base-Backbone interact. energy: -0.173 local terms energy: -43.985555 where: bonds (distance) C4'-P energy: -8.368 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -9.774 flat angles P-C4'-P energy: -4.558 tors. eta vs tors. theta energy: -10.207 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: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -111.607142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.607142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.607142 (E_RNA) where: Base-Base interactions energy: -68.392 where: short stacking energy: -34.663 Base-Backbone interact. energy: -1.003 local terms energy: -42.211954 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -9.714 flat angles C4'-P-C4' energy: -7.423 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -7.936 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: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -75.595841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.595841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.595841 (E_RNA) where: Base-Base interactions energy: -35.625 where: short stacking energy: -28.005 Base-Backbone interact. energy: -0.000 local terms energy: -39.971108 where: bonds (distance) C4'-P energy: -6.081 bonds (distance) P-C4' energy: -9.488 flat angles C4'-P-C4' energy: -9.037 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -7.000 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: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -74.980077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.980077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.980077 (E_RNA) where: Base-Base interactions energy: -35.471 where: short stacking energy: -35.471 Base-Backbone interact. energy: -0.001 local terms energy: -39.508400 where: bonds (distance) C4'-P energy: -4.409 bonds (distance) P-C4' energy: -9.919 flat angles C4'-P-C4' energy: -8.933 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -7.528 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: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -62.963602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.963602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.963602 (E_RNA) where: Base-Base interactions energy: -25.119 where: short stacking energy: -16.894 Base-Backbone interact. energy: -0.179 local terms energy: -37.665683 where: bonds (distance) C4'-P energy: -10.163 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -6.628 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -4.137 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -58.280932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.280932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.280932 (E_RNA) where: Base-Base interactions energy: -22.968 where: short stacking energy: -19.908 Base-Backbone interact. energy: -0.001 local terms energy: -35.311847 where: bonds (distance) C4'-P energy: -8.355 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -7.634 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: -4.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -50.717564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.717564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.717564 (E_RNA) where: Base-Base interactions energy: -18.023 where: short stacking energy: -17.153 Base-Backbone interact. energy: -0.020 local terms energy: -32.674141 where: bonds (distance) C4'-P energy: -9.488 bonds (distance) P-C4' energy: -9.045 flat angles C4'-P-C4' energy: -6.327 flat angles P-C4'-P energy: -4.806 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -53.703591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.703591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.703591 (E_RNA) where: Base-Base interactions energy: -24.613 where: short stacking energy: -23.285 Base-Backbone interact. energy: -2.082 local terms energy: -27.008312 where: bonds (distance) C4'-P energy: -5.767 bonds (distance) P-C4' energy: -9.390 flat angles C4'-P-C4' energy: -4.235 flat angles P-C4'-P energy: -4.099 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -120.302795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.302795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.302795 (E_RNA) where: Base-Base interactions energy: -72.310 where: short stacking energy: -37.868 Base-Backbone interact. energy: -0.000 local terms energy: -47.992148 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -10.765 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -113.088060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.088060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.088060 (E_RNA) where: Base-Base interactions energy: -68.667 where: short stacking energy: -33.540 Base-Backbone interact. energy: -0.078 local terms energy: -44.343010 where: bonds (distance) C4'-P energy: -8.155 bonds (distance) P-C4' energy: -9.908 flat angles C4'-P-C4' energy: -10.542 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -114.906245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.906245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.906245 (E_RNA) where: Base-Base interactions energy: -70.351 where: short stacking energy: -31.325 Base-Backbone interact. energy: 0.804 local terms energy: -45.359120 where: bonds (distance) C4'-P energy: -9.688 bonds (distance) P-C4' energy: -9.946 flat angles C4'-P-C4' energy: -10.733 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -8.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -112.043223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.043223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.043223 (E_RNA) where: Base-Base interactions energy: -72.093 where: short stacking energy: -38.262 Base-Backbone interact. energy: -0.063 local terms energy: -39.886648 where: bonds (distance) C4'-P energy: -8.064 bonds (distance) P-C4' energy: -8.315 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -3.107 tors. eta vs tors. theta energy: -9.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -65.805596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.805596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.805596 (E_RNA) where: Base-Base interactions energy: -36.265 where: short stacking energy: -13.100 Base-Backbone interact. energy: -0.200 local terms energy: -29.340132 where: bonds (distance) C4'-P energy: -6.881 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -9.804 flat angles P-C4'-P energy: -2.370 tors. eta vs tors. theta energy: 0.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -69.896502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.896502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.896502 (E_RNA) where: Base-Base interactions energy: -35.730 where: short stacking energy: -23.841 Base-Backbone interact. energy: -0.002 local terms energy: -34.164472 where: bonds (distance) C4'-P energy: -10.155 bonds (distance) P-C4' energy: -6.113 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -4.484 tors. eta vs tors. theta energy: -6.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -55.207963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.207963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.207963 (E_RNA) where: Base-Base interactions energy: -26.725 where: short stacking energy: -7.380 Base-Backbone interact. energy: -0.113 local terms energy: -28.369450 where: bonds (distance) C4'-P energy: -6.201 bonds (distance) P-C4' energy: -9.192 flat angles C4'-P-C4' energy: -6.580 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: 2.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -60.265986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.265986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.265986 (E_RNA) where: Base-Base interactions energy: -32.340 where: short stacking energy: -17.143 Base-Backbone interact. energy: -0.161 local terms energy: -27.765218 where: bonds (distance) C4'-P energy: -9.620 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -7.348 flat angles P-C4'-P energy: -3.810 tors. eta vs tors. theta energy: 3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -49.408065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.408065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.408065 (E_RNA) where: Base-Base interactions energy: -18.187 where: short stacking energy: -18.187 Base-Backbone interact. energy: -0.007 local terms energy: -31.214136 where: bonds (distance) C4'-P energy: -3.824 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -7.605 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: -2.587 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: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -57.239413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.239413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.239413 (E_RNA) where: Base-Base interactions energy: -21.612 where: short stacking energy: -21.568 Base-Backbone interact. energy: -0.128 local terms energy: -35.499108 where: bonds (distance) C4'-P energy: -9.675 bonds (distance) P-C4' energy: -6.854 flat angles C4'-P-C4' energy: -9.994 flat angles P-C4'-P energy: -2.534 tors. eta vs tors. theta energy: -6.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -120.700077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.700077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.700077 (E_RNA) where: Base-Base interactions energy: -74.180 where: short stacking energy: -36.179 Base-Backbone interact. energy: -0.002 local terms energy: -46.519002 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -7.471 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: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -113.128529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.128529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.128529 (E_RNA) where: Base-Base interactions energy: -70.526 where: short stacking energy: -35.949 Base-Backbone interact. energy: -0.091 local terms energy: -42.511523 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -9.461 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -1.845 tors. eta vs tors. theta energy: -11.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -111.406369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.406369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.406369 (E_RNA) where: Base-Base interactions energy: -69.909 where: short stacking energy: -32.048 Base-Backbone interact. energy: -0.786 local terms energy: -40.711198 where: bonds (distance) C4'-P energy: -8.984 bonds (distance) P-C4' energy: -6.262 flat angles C4'-P-C4' energy: -8.677 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -102.874249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.874249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.874249 (E_RNA) where: Base-Base interactions energy: -62.829 where: short stacking energy: -26.921 Base-Backbone interact. energy: -0.071 local terms energy: -39.974698 where: bonds (distance) C4'-P energy: -8.987 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -8.425 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -6.077 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: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -70.043178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.043178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.043178 (E_RNA) where: Base-Base interactions energy: -31.008 where: short stacking energy: -14.965 Base-Backbone interact. energy: -0.221 local terms energy: -38.813640 where: bonds (distance) C4'-P energy: -10.333 bonds (distance) P-C4' energy: -10.038 flat angles C4'-P-C4' energy: -10.791 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -74.695523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.695523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.695523 (E_RNA) where: Base-Base interactions energy: -38.691 where: short stacking energy: -24.924 Base-Backbone interact. energy: -0.010 local terms energy: -35.994678 where: bonds (distance) C4'-P energy: -8.148 bonds (distance) P-C4' energy: -6.706 flat angles C4'-P-C4' energy: -7.703 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -7.012 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: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -59.672757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.672757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.672757 (E_RNA) where: Base-Base interactions energy: -21.703 where: short stacking energy: -16.606 Base-Backbone interact. energy: -0.644 local terms energy: -37.325658 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -11.292 flat angles C4'-P-C4' energy: -7.553 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -2.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -57.131892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.131892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.131892 (E_RNA) where: Base-Base interactions energy: -21.747 where: short stacking energy: -18.045 Base-Backbone interact. energy: -0.154 local terms energy: -35.231428 where: bonds (distance) C4'-P energy: -9.692 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -5.954 flat angles P-C4'-P energy: -4.528 tors. eta vs tors. theta energy: -5.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -65.845155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.845155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.845155 (E_RNA) where: Base-Base interactions energy: -34.095 where: short stacking energy: -22.419 Base-Backbone interact. energy: -0.221 local terms energy: -31.528968 where: bonds (distance) C4'-P energy: -5.237 bonds (distance) P-C4' energy: -9.900 flat angles C4'-P-C4' energy: -6.606 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -2.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -56.434537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.434537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.434537 (E_RNA) where: Base-Base interactions energy: -24.038 where: short stacking energy: -24.038 Base-Backbone interact. energy: -0.001 local terms energy: -32.396214 where: bonds (distance) C4'-P energy: -5.725 bonds (distance) P-C4' energy: -10.000 flat angles C4'-P-C4' energy: -7.566 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: -3.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -119.412658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.412658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.412658 (E_RNA) where: Base-Base interactions energy: -74.577 where: short stacking energy: -37.212 Base-Backbone interact. energy: -0.000 local terms energy: -44.835336 where: bonds (distance) C4'-P energy: -9.869 bonds (distance) P-C4' energy: -10.172 flat angles C4'-P-C4' energy: -8.473 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -7.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -118.232946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.232946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.232946 (E_RNA) where: Base-Base interactions energy: -70.625 where: short stacking energy: -37.459 Base-Backbone interact. energy: -0.001 local terms energy: -47.606873 where: bonds (distance) C4'-P energy: -10.962 bonds (distance) P-C4' energy: -9.942 flat angles C4'-P-C4' energy: -9.570 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -9.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -117.683776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.683776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.683776 (E_RNA) where: Base-Base interactions energy: -68.549 where: short stacking energy: -32.875 Base-Backbone interact. energy: -0.914 local terms energy: -48.219923 where: bonds (distance) C4'-P energy: -11.132 bonds (distance) P-C4' energy: -10.267 flat angles C4'-P-C4' energy: -10.386 flat angles P-C4'-P energy: -5.848 tors. eta vs tors. theta energy: -10.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -107.721198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.721198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.721198 (E_RNA) where: Base-Base interactions energy: -63.865 where: short stacking energy: -28.870 Base-Backbone interact. energy: -0.001 local terms energy: -43.855245 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -10.551 flat angles C4'-P-C4' energy: -10.552 flat angles P-C4'-P energy: -4.859 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -67.305738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.305738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.305738 (E_RNA) where: Base-Base interactions energy: -34.931 where: short stacking energy: -26.274 Base-Backbone interact. energy: -0.036 local terms energy: -32.338785 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -8.355 flat angles C4'-P-C4' energy: -6.796 flat angles P-C4'-P energy: -4.349 tors. eta vs tors. theta energy: -6.520 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: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -69.900555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.900555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.900555 (E_RNA) where: Base-Base interactions energy: -31.227 where: short stacking energy: -22.568 Base-Backbone interact. energy: -0.000 local terms energy: -38.673077 where: bonds (distance) C4'-P energy: -9.658 bonds (distance) P-C4' energy: -9.260 flat angles C4'-P-C4' energy: -9.021 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -5.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -66.678623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.678623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.678623 (E_RNA) where: Base-Base interactions energy: -28.240 where: short stacking energy: -21.496 Base-Backbone interact. energy: -0.046 local terms energy: -38.392578 where: bonds (distance) C4'-P energy: -8.626 bonds (distance) P-C4' energy: -8.369 flat angles C4'-P-C4' energy: -8.519 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -6.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -59.985430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.985430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.985430 (E_RNA) where: Base-Base interactions energy: -33.199 where: short stacking energy: -28.518 Base-Backbone interact. energy: -0.042 local terms energy: -26.744435 where: bonds (distance) C4'-P energy: -5.377 bonds (distance) P-C4' energy: -7.790 flat angles C4'-P-C4' energy: -8.167 flat angles P-C4'-P energy: -1.434 tors. eta vs tors. theta energy: -3.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -50.857305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.857305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.857305 (E_RNA) where: Base-Base interactions energy: -22.882 where: short stacking energy: -22.259 Base-Backbone interact. energy: -0.710 local terms energy: -27.265395 where: bonds (distance) C4'-P energy: -8.508 bonds (distance) P-C4' energy: -4.673 flat angles C4'-P-C4' energy: -7.186 flat angles P-C4'-P energy: -1.042 tors. eta vs tors. theta energy: -5.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -49.245765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.245765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.245765 (E_RNA) where: Base-Base interactions energy: -15.442 where: short stacking energy: -12.781 Base-Backbone interact. energy: -0.942 local terms energy: -32.862321 where: bonds (distance) C4'-P energy: -7.016 bonds (distance) P-C4' energy: -8.291 flat angles C4'-P-C4' energy: -10.426 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: 0.365 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: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -128.961716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.961716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.961716 (E_RNA) where: Base-Base interactions energy: -81.044 where: short stacking energy: -42.286 Base-Backbone interact. energy: -0.090 local terms energy: -47.827595 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -11.215 flat angles C4'-P-C4' energy: -8.502 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -11.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -114.688044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.688044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.688044 (E_RNA) where: Base-Base interactions energy: -69.698 where: short stacking energy: -36.410 Base-Backbone interact. energy: -0.001 local terms energy: -44.988888 where: bonds (distance) C4'-P energy: -9.179 bonds (distance) P-C4' energy: -11.109 flat angles C4'-P-C4' energy: -10.051 flat angles P-C4'-P energy: -4.892 tors. eta vs tors. theta energy: -9.758 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: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -104.117821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.117821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.117821 (E_RNA) where: Base-Base interactions energy: -64.599 where: short stacking energy: -23.520 Base-Backbone interact. energy: -0.734 local terms energy: -38.784376 where: bonds (distance) C4'-P energy: -9.257 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -7.908 flat angles P-C4'-P energy: -4.683 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: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -120.135948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.135948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.135948 (E_RNA) where: Base-Base interactions energy: -69.984 where: short stacking energy: -36.354 Base-Backbone interact. energy: -0.000 local terms energy: -50.151483 where: bonds (distance) C4'-P energy: -9.770 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -10.132 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -11.131 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: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -101.575592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.575592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.575592 (E_RNA) where: Base-Base interactions energy: -60.784 where: short stacking energy: -26.351 Base-Backbone interact. energy: -0.080 local terms energy: -40.711705 where: bonds (distance) C4'-P energy: -11.372 bonds (distance) P-C4' energy: -10.017 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -4.312 tors. eta vs tors. theta energy: -4.573 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: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -63.735595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.735595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.735595 (E_RNA) where: Base-Base interactions energy: -27.091 where: short stacking energy: -27.091 Base-Backbone interact. energy: -0.100 local terms energy: -36.544992 where: bonds (distance) C4'-P energy: -10.056 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -5.144 flat angles P-C4'-P energy: -5.068 tors. eta vs tors. theta energy: -4.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -53.585375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.585375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.585375 (E_RNA) where: Base-Base interactions energy: -15.601 where: short stacking energy: -12.576 Base-Backbone interact. energy: -0.004 local terms energy: -37.980231 where: bonds (distance) C4'-P energy: -10.387 bonds (distance) P-C4' energy: -11.783 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -6.437 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: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -57.808291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.808291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.808291 (E_RNA) where: Base-Base interactions energy: -18.029 where: short stacking energy: -17.799 Base-Backbone interact. energy: -0.028 local terms energy: -39.751235 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -9.134 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: -4.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -54.800146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.800146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.800146 (E_RNA) where: Base-Base interactions energy: -20.256 where: short stacking energy: -20.256 Base-Backbone interact. energy: -0.018 local terms energy: -34.526513 where: bonds (distance) C4'-P energy: -9.985 bonds (distance) P-C4' energy: -10.509 flat angles C4'-P-C4' energy: -9.546 flat angles P-C4'-P energy: -1.814 tors. eta vs tors. theta energy: -2.672 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: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -53.868858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.868858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.868858 (E_RNA) where: Base-Base interactions energy: -17.186 where: short stacking energy: -17.186 Base-Backbone interact. energy: -0.004 local terms energy: -36.678971 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -1.406 tors. eta vs tors. theta energy: -3.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -126.187302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.187302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.187302 (E_RNA) where: Base-Base interactions energy: -74.910 where: short stacking energy: -41.458 Base-Backbone interact. energy: -0.085 local terms energy: -51.192467 where: bonds (distance) C4'-P energy: -10.556 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -4.958 tors. eta vs tors. theta energy: -13.401 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: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -121.491096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.491096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.491096 (E_RNA) where: Base-Base interactions energy: -78.364 where: short stacking energy: -40.352 Base-Backbone interact. energy: 0.130 local terms energy: -43.257290 where: bonds (distance) C4'-P energy: -6.917 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -10.004 flat angles P-C4'-P energy: -3.962 tors. eta vs tors. theta energy: -10.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -116.881326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.881326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.881326 (E_RNA) where: Base-Base interactions energy: -78.087 where: short stacking energy: -37.883 Base-Backbone interact. energy: -0.056 local terms energy: -38.737862 where: bonds (distance) C4'-P energy: -9.083 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -7.972 flat angles P-C4'-P energy: -2.436 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -110.515120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.515120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.515120 (E_RNA) where: Base-Base interactions energy: -69.533 where: short stacking energy: -33.447 Base-Backbone interact. energy: -0.002 local terms energy: -40.979744 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -10.962 flat angles C4'-P-C4' energy: -6.627 flat angles P-C4'-P energy: -5.730 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -104.770700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.770700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.770700 (E_RNA) where: Base-Base interactions energy: -65.914 where: short stacking energy: -33.432 Base-Backbone interact. energy: -0.440 local terms energy: -38.417541 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -10.823 flat angles C4'-P-C4' energy: -6.011 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -55.287348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.287348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.287348 (E_RNA) where: Base-Base interactions energy: -24.435 where: short stacking energy: -11.301 Base-Backbone interact. energy: 4.685 local terms energy: -35.538112 where: bonds (distance) C4'-P energy: -9.931 bonds (distance) P-C4' energy: -9.203 flat angles C4'-P-C4' energy: -5.886 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -69.880471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.880471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.880471 (E_RNA) where: Base-Base interactions energy: -35.815 where: short stacking energy: -17.340 Base-Backbone interact. energy: -0.031 local terms energy: -34.034868 where: bonds (distance) C4'-P energy: -5.585 bonds (distance) P-C4' energy: -10.624 flat angles C4'-P-C4' energy: -6.828 flat angles P-C4'-P energy: -7.428 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: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -56.936121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.936121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.936121 (E_RNA) where: Base-Base interactions energy: -24.029 where: short stacking energy: -20.673 Base-Backbone interact. energy: -0.079 local terms energy: -32.829080 where: bonds (distance) C4'-P energy: -6.771 bonds (distance) P-C4' energy: -11.522 flat angles C4'-P-C4' energy: -9.460 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: -0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -54.864123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.864123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.864123 (E_RNA) where: Base-Base interactions energy: -18.896 where: short stacking energy: -18.872 Base-Backbone interact. energy: -0.015 local terms energy: -35.953260 where: bonds (distance) C4'-P energy: -10.230 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -8.535 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: -3.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -45.127179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.127179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.127179 (E_RNA) where: Base-Base interactions energy: -14.642 where: short stacking energy: -13.188 Base-Backbone interact. energy: -0.202 local terms energy: -30.282857 where: bonds (distance) C4'-P energy: -5.223 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -10.619 flat angles P-C4'-P energy: -4.451 tors. eta vs tors. theta energy: 1.114 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: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -119.438745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.438745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.438745 (E_RNA) where: Base-Base interactions energy: -75.091 where: short stacking energy: -35.593 Base-Backbone interact. energy: -0.024 local terms energy: -44.324648 where: bonds (distance) C4'-P energy: -8.607 bonds (distance) P-C4' energy: -9.308 flat angles C4'-P-C4' energy: -10.765 flat angles P-C4'-P energy: -4.684 tors. eta vs tors. theta energy: -10.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -123.131310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.131310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.131310 (E_RNA) where: Base-Base interactions energy: -77.203 where: short stacking energy: -41.312 Base-Backbone interact. energy: -0.065 local terms energy: -45.863229 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -8.739 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -10.728 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: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -110.421230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.421230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.421230 (E_RNA) where: Base-Base interactions energy: -69.993 where: short stacking energy: -28.579 Base-Backbone interact. energy: -0.074 local terms energy: -40.354497 where: bonds (distance) C4'-P energy: -9.654 bonds (distance) P-C4' energy: -10.172 flat angles C4'-P-C4' energy: -8.913 flat angles P-C4'-P energy: -4.037 tors. eta vs tors. theta energy: -7.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -112.872336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.872336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.872336 (E_RNA) where: Base-Base interactions energy: -76.153 where: short stacking energy: -38.537 Base-Backbone interact. energy: -0.195 local terms energy: -36.524283 where: bonds (distance) C4'-P energy: -7.448 bonds (distance) P-C4' energy: -9.513 flat angles C4'-P-C4' energy: -8.159 flat angles P-C4'-P energy: -1.566 tors. eta vs tors. theta energy: -9.838 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: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -106.872359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.872359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.872359 (E_RNA) where: Base-Base interactions energy: -65.090 where: short stacking energy: -28.336 Base-Backbone interact. energy: -0.915 local terms energy: -40.866868 where: bonds (distance) C4'-P energy: -5.383 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -8.858 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -6.843 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: 62 Temperature: 1.150000 Total energy: -66.797756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.797756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.797756 (E_RNA) where: Base-Base interactions energy: -28.102 where: short stacking energy: -24.534 Base-Backbone interact. energy: -0.005 local terms energy: -38.691071 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -9.062 flat angles C4'-P-C4' energy: -6.981 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -61.311575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.311575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.311575 (E_RNA) where: Base-Base interactions energy: -23.958 where: short stacking energy: -21.288 Base-Backbone interact. energy: -0.002 local terms energy: -37.351909 where: bonds (distance) C4'-P energy: -10.767 bonds (distance) P-C4' energy: -10.032 flat angles C4'-P-C4' energy: -5.497 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -4.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -65.306628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.306628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.306628 (E_RNA) where: Base-Base interactions energy: -22.264 where: short stacking energy: -22.264 Base-Backbone interact. energy: -0.076 local terms energy: -42.966830 where: bonds (distance) C4'-P energy: -10.143 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -10.745 flat angles P-C4'-P energy: -8.357 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: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -58.480846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.480846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.480846 (E_RNA) where: Base-Base interactions energy: -26.824 where: short stacking energy: -23.581 Base-Backbone interact. energy: -0.236 local terms energy: -31.421169 where: bonds (distance) C4'-P energy: -5.627 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -4.820 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -56.556613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.556613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.556613 (E_RNA) where: Base-Base interactions energy: -22.653 where: short stacking energy: -15.508 Base-Backbone interact. energy: -0.096 local terms energy: -33.807584 where: bonds (distance) C4'-P energy: -9.332 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -7.702 flat angles P-C4'-P energy: -5.603 tors. eta vs tors. theta energy: -0.093 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: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -120.138942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.138942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.138942 (E_RNA) where: Base-Base interactions energy: -78.934 where: short stacking energy: -41.062 Base-Backbone interact. energy: -0.011 local terms energy: -41.194766 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -10.113 flat angles C4'-P-C4' energy: -8.003 flat angles P-C4'-P energy: -4.753 tors. eta vs tors. theta energy: -10.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -116.496954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.496954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.496954 (E_RNA) where: Base-Base interactions energy: -73.792 where: short stacking energy: -38.695 Base-Backbone interact. energy: -0.181 local terms energy: -42.524548 where: bonds (distance) C4'-P energy: -7.699 bonds (distance) P-C4' energy: -10.532 flat angles C4'-P-C4' energy: -8.989 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -7.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -115.539834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.539834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.539834 (E_RNA) where: Base-Base interactions energy: -71.332 where: short stacking energy: -37.597 Base-Backbone interact. energy: 0.106 local terms energy: -44.313938 where: bonds (distance) C4'-P energy: -8.809 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -8.782 flat angles P-C4'-P energy: -7.738 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: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -111.208677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.208677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.208677 (E_RNA) where: Base-Base interactions energy: -66.110 where: short stacking energy: -31.560 Base-Backbone interact. energy: -0.108 local terms energy: -44.990420 where: bonds (distance) C4'-P energy: -10.101 bonds (distance) P-C4' energy: -9.703 flat angles C4'-P-C4' energy: -8.979 flat angles P-C4'-P energy: -4.495 tors. eta vs tors. theta energy: -11.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -112.963889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.963889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.963889 (E_RNA) where: Base-Base interactions energy: -71.088 where: short stacking energy: -36.635 Base-Backbone interact. energy: -0.108 local terms energy: -41.767849 where: bonds (distance) C4'-P energy: -8.300 bonds (distance) P-C4' energy: -8.474 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -10.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -65.573226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.573226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.573226 (E_RNA) where: Base-Base interactions energy: -29.795 where: short stacking energy: -29.795 Base-Backbone interact. energy: -0.095 local terms energy: -35.683142 where: bonds (distance) C4'-P energy: -9.215 bonds (distance) P-C4' energy: -11.473 flat angles C4'-P-C4' energy: -9.520 flat angles P-C4'-P energy: -0.549 tors. eta vs tors. theta energy: -4.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -63.021729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.021729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.021729 (E_RNA) where: Base-Base interactions energy: -23.208 where: short stacking energy: -23.208 Base-Backbone interact. energy: 0.458 local terms energy: -40.271643 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -8.112 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -55.363236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.363236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.363236 (E_RNA) where: Base-Base interactions energy: -18.562 where: short stacking energy: -18.562 Base-Backbone interact. energy: -0.067 local terms energy: -36.734722 where: bonds (distance) C4'-P energy: -8.470 bonds (distance) P-C4' energy: -6.550 flat angles C4'-P-C4' energy: -10.236 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -50.940880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.940880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.940880 (E_RNA) where: Base-Base interactions energy: -18.517 where: short stacking energy: -11.749 Base-Backbone interact. energy: -0.147 local terms energy: -32.276955 where: bonds (distance) C4'-P energy: -8.752 bonds (distance) P-C4' energy: -10.630 flat angles C4'-P-C4' energy: -7.938 flat angles P-C4'-P energy: -5.045 tors. eta vs tors. theta energy: 0.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -51.494023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.494023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.494023 (E_RNA) where: Base-Base interactions energy: -22.042 where: short stacking energy: -22.042 Base-Backbone interact. energy: -0.121 local terms energy: -29.330788 where: bonds (distance) C4'-P energy: -8.892 bonds (distance) P-C4' energy: -8.824 flat angles C4'-P-C4' energy: -3.157 flat angles P-C4'-P energy: -4.617 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -124.922860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.922860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.922860 (E_RNA) where: Base-Base interactions energy: -80.536 where: short stacking energy: -42.029 Base-Backbone interact. energy: 0.527 local terms energy: -44.913302 where: bonds (distance) C4'-P energy: -10.271 bonds (distance) P-C4' energy: -11.088 flat angles C4'-P-C4' energy: -8.150 flat angles P-C4'-P energy: -3.552 tors. eta vs tors. theta energy: -11.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -119.527184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.527184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.527184 (E_RNA) where: Base-Base interactions energy: -73.945 where: short stacking energy: -38.916 Base-Backbone interact. energy: -0.002 local terms energy: -45.580012 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -11.225 flat angles C4'-P-C4' energy: -10.939 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -113.754918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.754918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.754918 (E_RNA) where: Base-Base interactions energy: -75.856 where: short stacking energy: -39.463 Base-Backbone interact. energy: -0.000 local terms energy: -37.898644 where: bonds (distance) C4'-P energy: -4.321 bonds (distance) P-C4' energy: -10.968 flat angles C4'-P-C4' energy: -9.183 flat angles P-C4'-P energy: -3.823 tors. eta vs tors. theta energy: -9.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -108.244660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.244660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.244660 (E_RNA) where: Base-Base interactions energy: -68.238 where: short stacking energy: -31.710 Base-Backbone interact. energy: -0.100 local terms energy: -39.906569 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -10.411 flat angles C4'-P-C4' energy: -10.861 flat angles P-C4'-P energy: -4.577 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -105.594689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.594689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.594689 (E_RNA) where: Base-Base interactions energy: -66.383 where: short stacking energy: -33.389 Base-Backbone interact. energy: -0.353 local terms energy: -38.858518 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -6.690 flat angles C4'-P-C4' energy: -8.429 flat angles P-C4'-P energy: -3.742 tors. eta vs tors. theta energy: -8.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -67.571604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.571604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.571604 (E_RNA) where: Base-Base interactions energy: -26.483 where: short stacking energy: -26.483 Base-Backbone interact. energy: -0.000 local terms energy: -41.088587 where: bonds (distance) C4'-P energy: -10.046 bonds (distance) P-C4' energy: -8.342 flat angles C4'-P-C4' energy: -5.420 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -9.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -56.766592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.766592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.766592 (E_RNA) where: Base-Base interactions energy: -24.310 where: short stacking energy: -20.828 Base-Backbone interact. energy: -0.299 local terms energy: -32.158075 where: bonds (distance) C4'-P energy: -7.812 bonds (distance) P-C4' energy: -9.396 flat angles C4'-P-C4' energy: -7.004 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -0.911 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: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -54.641925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.641925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.641925 (E_RNA) where: Base-Base interactions energy: -19.693 where: short stacking energy: -19.693 Base-Backbone interact. energy: -0.074 local terms energy: -34.875044 where: bonds (distance) C4'-P energy: -8.346 bonds (distance) P-C4' energy: -7.636 flat angles C4'-P-C4' energy: -9.751 flat angles P-C4'-P energy: -4.722 tors. eta vs tors. theta energy: -4.421 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: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -50.654005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.654005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.654005 (E_RNA) where: Base-Base interactions energy: -15.677 where: short stacking energy: -15.677 Base-Backbone interact. energy: -0.278 local terms energy: -34.699184 where: bonds (distance) C4'-P energy: -9.356 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -8.777 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -2.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -55.903540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.903540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.903540 (E_RNA) where: Base-Base interactions energy: -21.509 where: short stacking energy: -22.409 Base-Backbone interact. energy: -0.001 local terms energy: -34.393450 where: bonds (distance) C4'-P energy: -7.043 bonds (distance) P-C4' energy: -9.700 flat angles C4'-P-C4' energy: -8.452 flat angles P-C4'-P energy: -5.182 tors. eta vs tors. theta energy: -4.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -121.663485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.663485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.663485 (E_RNA) where: Base-Base interactions energy: -77.273 where: short stacking energy: -42.070 Base-Backbone interact. energy: -0.080 local terms energy: -44.310257 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -9.908 flat angles C4'-P-C4' energy: -7.243 flat angles P-C4'-P energy: -4.950 tors. eta vs tors. theta energy: -12.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -120.329351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.329351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.329351 (E_RNA) where: Base-Base interactions energy: -72.355 where: short stacking energy: -41.160 Base-Backbone interact. energy: -0.317 local terms energy: -47.656739 where: bonds (distance) C4'-P energy: -9.422 bonds (distance) P-C4' energy: -10.655 flat angles C4'-P-C4' energy: -9.610 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -12.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -112.278545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.278545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.278545 (E_RNA) where: Base-Base interactions energy: -69.270 where: short stacking energy: -33.013 Base-Backbone interact. energy: -0.004 local terms energy: -43.004388 where: bonds (distance) C4'-P energy: -10.866 bonds (distance) P-C4' energy: -9.621 flat angles C4'-P-C4' energy: -7.208 flat angles P-C4'-P energy: -7.948 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: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -113.652439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.652439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.652439 (E_RNA) where: Base-Base interactions energy: -66.722 where: short stacking energy: -34.096 Base-Backbone interact. energy: -0.414 local terms energy: -46.516160 where: bonds (distance) C4'-P energy: -8.637 bonds (distance) P-C4' energy: -10.274 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -7.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -107.119905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.119905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.119905 (E_RNA) where: Base-Base interactions energy: -62.901 where: short stacking energy: -26.596 Base-Backbone interact. energy: -0.023 local terms energy: -44.195337 where: bonds (distance) C4'-P energy: -10.333 bonds (distance) P-C4' energy: -10.379 flat angles C4'-P-C4' energy: -10.093 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -61.816562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.816562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.816562 (E_RNA) where: Base-Base interactions energy: -24.425 where: short stacking energy: -19.534 Base-Backbone interact. energy: 0.590 local terms energy: -37.982377 where: bonds (distance) C4'-P energy: -9.526 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -11.879 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -0.833 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: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -59.217995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.217995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.217995 (E_RNA) where: Base-Base interactions energy: -24.803 where: short stacking energy: -21.149 Base-Backbone interact. energy: -0.011 local terms energy: -34.403979 where: bonds (distance) C4'-P energy: -9.630 bonds (distance) P-C4' energy: -6.411 flat angles C4'-P-C4' energy: -9.485 flat angles P-C4'-P energy: -3.490 tors. eta vs tors. theta energy: -5.389 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: 65 Temperature: 1.250000 Total energy: -61.941451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.941451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.941451 (E_RNA) where: Base-Base interactions energy: -28.216 where: short stacking energy: -22.347 Base-Backbone interact. energy: -0.004 local terms energy: -33.721794 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -6.164 flat angles C4'-P-C4' energy: -9.272 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -2.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -54.653340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.653340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.653340 (E_RNA) where: Base-Base interactions energy: -25.286 where: short stacking energy: -25.286 Base-Backbone interact. energy: -0.003 local terms energy: -29.363771 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -7.034 flat angles C4'-P-C4' energy: -3.509 flat angles P-C4'-P energy: -5.782 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -58.165133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.165133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.165133 (E_RNA) where: Base-Base interactions energy: -21.619 where: short stacking energy: -21.619 Base-Backbone interact. energy: -0.004 local terms energy: -36.542359 where: bonds (distance) C4'-P energy: -7.945 bonds (distance) P-C4' energy: -10.240 flat angles C4'-P-C4' energy: -8.744 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -4.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -123.124376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.124376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.124376 (E_RNA) where: Base-Base interactions energy: -75.929 where: short stacking energy: -40.616 Base-Backbone interact. energy: -0.004 local terms energy: -47.191575 where: bonds (distance) C4'-P energy: -10.138 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -9.419 flat angles P-C4'-P energy: -7.011 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: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -119.639482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.639482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.639482 (E_RNA) where: Base-Base interactions energy: -72.108 where: short stacking energy: -37.836 Base-Backbone interact. energy: -0.112 local terms energy: -47.419662 where: bonds (distance) C4'-P energy: -10.565 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -9.011 flat angles P-C4'-P energy: -4.445 tors. eta vs tors. theta energy: -11.610 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: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -109.360275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.360275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.360275 (E_RNA) where: Base-Base interactions energy: -67.505 where: short stacking energy: -34.766 Base-Backbone interact. energy: -0.101 local terms energy: -41.753579 where: bonds (distance) C4'-P energy: -10.117 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -9.006 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -5.095 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: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -116.785903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.785903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.785903 (E_RNA) where: Base-Base interactions energy: -72.820 where: short stacking energy: -39.802 Base-Backbone interact. energy: -0.238 local terms energy: -43.727983 where: bonds (distance) C4'-P energy: -8.163 bonds (distance) P-C4' energy: -10.074 flat angles C4'-P-C4' energy: -10.606 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -109.807208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.807208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.807208 (E_RNA) where: Base-Base interactions energy: -69.922 where: short stacking energy: -34.137 Base-Backbone interact. energy: 0.539 local terms energy: -40.423798 where: bonds (distance) C4'-P energy: -9.150 bonds (distance) P-C4' energy: -7.060 flat angles C4'-P-C4' energy: -7.146 flat angles P-C4'-P energy: -6.186 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: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -59.318499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.318499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.318499 (E_RNA) where: Base-Base interactions energy: -20.306 where: short stacking energy: -20.306 Base-Backbone interact. energy: -0.044 local terms energy: -38.968697 where: bonds (distance) C4'-P energy: -8.190 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -9.535 flat angles P-C4'-P energy: -4.505 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -59.653970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.653970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.653970 (E_RNA) where: Base-Base interactions energy: -23.237 where: short stacking energy: -23.237 Base-Backbone interact. energy: -0.004 local terms energy: -36.413296 where: bonds (distance) C4'-P energy: -8.873 bonds (distance) P-C4' energy: -8.777 flat angles C4'-P-C4' energy: -10.587 flat angles P-C4'-P energy: -3.836 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: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -56.961893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.961893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.961893 (E_RNA) where: Base-Base interactions energy: -19.005 where: short stacking energy: -19.005 Base-Backbone interact. energy: -0.135 local terms energy: -37.822185 where: bonds (distance) C4'-P energy: -10.109 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -5.780 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -3.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -54.678040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.678040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.678040 (E_RNA) where: Base-Base interactions energy: -17.442 where: short stacking energy: -17.442 Base-Backbone interact. energy: -0.090 local terms energy: -37.145751 where: bonds (distance) C4'-P energy: -8.227 bonds (distance) P-C4' energy: -10.809 flat angles C4'-P-C4' energy: -6.450 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -54.377848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.377848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.377848 (E_RNA) where: Base-Base interactions energy: -20.498 where: short stacking energy: -20.498 Base-Backbone interact. energy: 1.154 local terms energy: -35.033837 where: bonds (distance) C4'-P energy: -9.558 bonds (distance) P-C4' energy: -7.833 flat angles C4'-P-C4' energy: -7.053 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -120.860210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.860210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.860210 (E_RNA) where: Base-Base interactions energy: -78.459 where: short stacking energy: -41.028 Base-Backbone interact. energy: 1.434 local terms energy: -43.835312 where: bonds (distance) C4'-P energy: -8.539 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -9.646 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -115.317770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.317770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.317770 (E_RNA) where: Base-Base interactions energy: -70.741 where: short stacking energy: -36.433 Base-Backbone interact. energy: -0.057 local terms energy: -44.519769 where: bonds (distance) C4'-P energy: -10.723 bonds (distance) P-C4' energy: -11.335 flat angles C4'-P-C4' energy: -9.235 flat angles P-C4'-P energy: -4.863 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: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -110.740116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.740116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.740116 (E_RNA) where: Base-Base interactions energy: -68.001 where: short stacking energy: -30.121 Base-Backbone interact. energy: -0.842 local terms energy: -41.896371 where: bonds (distance) C4'-P energy: -10.793 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -10.112 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -6.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -117.921475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.921475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.921475 (E_RNA) where: Base-Base interactions energy: -75.017 where: short stacking energy: -40.041 Base-Backbone interact. energy: -0.008 local terms energy: -42.896413 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -10.115 flat angles C4'-P-C4' energy: -10.658 flat angles P-C4'-P energy: -3.835 tors. eta vs tors. theta energy: -8.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -78.432594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.432594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.432594 (E_RNA) where: Base-Base interactions energy: -37.095 where: short stacking energy: -22.656 Base-Backbone interact. energy: -0.116 local terms energy: -41.221588 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -11.321 flat angles C4'-P-C4' energy: -10.319 flat angles P-C4'-P energy: -4.766 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: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -64.552545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.552545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.552545 (E_RNA) where: Base-Base interactions energy: -23.528 where: short stacking energy: -19.991 Base-Backbone interact. energy: 0.392 local terms energy: -41.416641 where: bonds (distance) C4'-P energy: -8.731 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -9.383 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -6.164 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: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -59.937046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.937046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.937046 (E_RNA) where: Base-Base interactions energy: -20.638 where: short stacking energy: -13.361 Base-Backbone interact. energy: -0.017 local terms energy: -39.282081 where: bonds (distance) C4'-P energy: -9.382 bonds (distance) P-C4' energy: -11.783 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -1.093 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: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -55.152490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.152490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.152490 (E_RNA) where: Base-Base interactions energy: -19.837 where: short stacking energy: -19.837 Base-Backbone interact. energy: -0.037 local terms energy: -35.278800 where: bonds (distance) C4'-P energy: -9.506 bonds (distance) P-C4' energy: -6.784 flat angles C4'-P-C4' energy: -7.935 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -4.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -61.005031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.005031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.005031 (E_RNA) where: Base-Base interactions energy: -29.769 where: short stacking energy: -29.769 Base-Backbone interact. energy: 1.059 local terms energy: -32.294871 where: bonds (distance) C4'-P energy: -6.247 bonds (distance) P-C4' energy: -7.303 flat angles C4'-P-C4' energy: -8.050 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -4.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -55.367728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.367728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.367728 (E_RNA) where: Base-Base interactions energy: -14.650 where: short stacking energy: -14.650 Base-Backbone interact. energy: -0.042 local terms energy: -40.674981 where: bonds (distance) C4'-P energy: -9.202 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -10.306 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -119.025571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.025571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.025571 (E_RNA) where: Base-Base interactions energy: -73.783 where: short stacking energy: -35.148 Base-Backbone interact. energy: -0.001 local terms energy: -45.241949 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -7.216 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -115.372351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.372351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.372351 (E_RNA) where: Base-Base interactions energy: -69.946 where: short stacking energy: -38.936 Base-Backbone interact. energy: 0.492 local terms energy: -45.918338 where: bonds (distance) C4'-P energy: -9.874 bonds (distance) P-C4' energy: -10.271 flat angles C4'-P-C4' energy: -10.992 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -111.868757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.868757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.868757 (E_RNA) where: Base-Base interactions energy: -68.978 where: short stacking energy: -30.626 Base-Backbone interact. energy: -0.947 local terms energy: -41.944382 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -8.382 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -110.220378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.220378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.220378 (E_RNA) where: Base-Base interactions energy: -69.740 where: short stacking energy: -29.114 Base-Backbone interact. energy: -0.043 local terms energy: -40.437335 where: bonds (distance) C4'-P energy: -9.001 bonds (distance) P-C4' energy: -11.335 flat angles C4'-P-C4' energy: -6.186 flat angles P-C4'-P energy: -5.482 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: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -67.821720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.821720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.821720 (E_RNA) where: Base-Base interactions energy: -35.281 where: short stacking energy: -23.004 Base-Backbone interact. energy: -0.045 local terms energy: -32.495263 where: bonds (distance) C4'-P energy: -10.445 bonds (distance) P-C4' energy: -8.903 flat angles C4'-P-C4' energy: -7.199 flat angles P-C4'-P energy: -3.496 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: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -63.558443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.558443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.558443 (E_RNA) where: Base-Base interactions energy: -24.432 where: short stacking energy: -24.432 Base-Backbone interact. energy: -0.008 local terms energy: -39.118047 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -10.982 flat angles C4'-P-C4' energy: -9.785 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -3.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -58.885222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.885222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.885222 (E_RNA) where: Base-Base interactions energy: -26.245 where: short stacking energy: -26.245 Base-Backbone interact. energy: -0.005 local terms energy: -32.634714 where: bonds (distance) C4'-P energy: -7.894 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -3.511 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -59.551696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.551696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.551696 (E_RNA) where: Base-Base interactions energy: -27.694 where: short stacking energy: -19.703 Base-Backbone interact. energy: -0.194 local terms energy: -31.663628 where: bonds (distance) C4'-P energy: -10.313 bonds (distance) P-C4' energy: -7.841 flat angles C4'-P-C4' energy: -6.734 flat angles P-C4'-P energy: -4.532 tors. eta vs tors. theta energy: -2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -59.233321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.233321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.233321 (E_RNA) where: Base-Base interactions energy: -23.899 where: short stacking energy: -19.975 Base-Backbone interact. energy: -0.035 local terms energy: -35.299092 where: bonds (distance) C4'-P energy: -7.973 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -9.903 flat angles P-C4'-P energy: -4.474 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: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -58.224193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.224193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.224193 (E_RNA) where: Base-Base interactions energy: -20.507 where: short stacking energy: -20.507 Base-Backbone interact. energy: -0.100 local terms energy: -37.617018 where: bonds (distance) C4'-P energy: -8.731 bonds (distance) P-C4' energy: -8.913 flat angles C4'-P-C4' energy: -9.981 flat angles P-C4'-P energy: -5.777 tors. eta vs tors. theta energy: -4.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -119.045079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.045079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.045079 (E_RNA) where: Base-Base interactions energy: -73.355 where: short stacking energy: -38.604 Base-Backbone interact. energy: -0.002 local terms energy: -45.688073 where: bonds (distance) C4'-P energy: -8.707 bonds (distance) P-C4' energy: -9.771 flat angles C4'-P-C4' energy: -11.132 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -114.556190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.556190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.556190 (E_RNA) where: Base-Base interactions energy: -72.193 where: short stacking energy: -37.841 Base-Backbone interact. energy: -0.978 local terms energy: -41.384910 where: bonds (distance) C4'-P energy: -8.545 bonds (distance) P-C4' energy: -10.471 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -4.807 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -118.001085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.001085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.001085 (E_RNA) where: Base-Base interactions energy: -74.289 where: short stacking energy: -40.842 Base-Backbone interact. energy: -0.055 local terms energy: -43.656676 where: bonds (distance) C4'-P energy: -5.457 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -10.559 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -12.503 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: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -105.488937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.488937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.488937 (E_RNA) where: Base-Base interactions energy: -65.208 where: short stacking energy: -29.521 Base-Backbone interact. energy: -0.073 local terms energy: -40.208011 where: bonds (distance) C4'-P energy: -9.567 bonds (distance) P-C4' energy: -8.867 flat angles C4'-P-C4' energy: -9.403 flat angles P-C4'-P energy: -4.744 tors. eta vs tors. theta energy: -7.627 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: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -77.712826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.712826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.712826 (E_RNA) where: Base-Base interactions energy: -40.294 where: short stacking energy: -21.696 Base-Backbone interact. energy: -0.096 local terms energy: -37.322709 where: bonds (distance) C4'-P energy: -9.331 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -8.035 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -60.238414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.238414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.238414 (E_RNA) where: Base-Base interactions energy: -25.730 where: short stacking energy: -25.730 Base-Backbone interact. energy: -0.001 local terms energy: -34.507262 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -7.881 flat angles C4'-P-C4' energy: -8.683 flat angles P-C4'-P energy: -3.161 tors. eta vs tors. theta energy: -4.528 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: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -60.244503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.244503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.244503 (E_RNA) where: Base-Base interactions energy: -28.571 where: short stacking energy: -19.245 Base-Backbone interact. energy: 0.532 local terms energy: -32.204818 where: bonds (distance) C4'-P energy: -9.282 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -9.890 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: 0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -95.291249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.291249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.291249 (E_RNA) where: Base-Base interactions energy: -54.903 where: short stacking energy: -23.779 Base-Backbone interact. energy: -0.009 local terms energy: -40.379938 where: bonds (distance) C4'-P energy: -9.576 bonds (distance) P-C4' energy: -9.006 flat angles C4'-P-C4' energy: -9.681 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -49.755615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.755615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.755615 (E_RNA) where: Base-Base interactions energy: -18.651 where: short stacking energy: -18.651 Base-Backbone interact. energy: -0.172 local terms energy: -30.933105 where: bonds (distance) C4'-P energy: -9.286 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -5.709 flat angles P-C4'-P energy: -4.579 tors. eta vs tors. theta energy: -1.377 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: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -53.185623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.185623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.185623 (E_RNA) where: Base-Base interactions energy: -17.504 where: short stacking energy: -8.096 Base-Backbone interact. energy: -0.135 local terms energy: -35.546579 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -10.587 flat angles C4'-P-C4' energy: -9.284 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: 0.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -119.136056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.136056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.136056 (E_RNA) where: Base-Base interactions energy: -76.113 where: short stacking energy: -38.899 Base-Backbone interact. energy: -0.000 local terms energy: -43.022751 where: bonds (distance) C4'-P energy: -6.930 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -11.724 flat angles P-C4'-P energy: -6.242 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: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -116.409594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.409594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.409594 (E_RNA) where: Base-Base interactions energy: -69.906 where: short stacking energy: -34.527 Base-Backbone interact. energy: -0.015 local terms energy: -46.489311 where: bonds (distance) C4'-P energy: -9.016 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -8.797 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -10.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -107.338536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.338536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.338536 (E_RNA) where: Base-Base interactions energy: -69.615 where: short stacking energy: -35.303 Base-Backbone interact. energy: -0.085 local terms energy: -37.638275 where: bonds (distance) C4'-P energy: -6.892 bonds (distance) P-C4' energy: -8.473 flat angles C4'-P-C4' energy: -10.786 flat angles P-C4'-P energy: -3.763 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -110.680901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.680901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.680901 (E_RNA) where: Base-Base interactions energy: -69.717 where: short stacking energy: -34.898 Base-Backbone interact. energy: -0.062 local terms energy: -40.901473 where: bonds (distance) C4'-P energy: -10.296 bonds (distance) P-C4' energy: -9.259 flat angles C4'-P-C4' energy: -5.090 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -8.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -69.122993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.122993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.122993 (E_RNA) where: Base-Base interactions energy: -27.920 where: short stacking energy: -27.920 Base-Backbone interact. energy: -0.011 local terms energy: -41.191924 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -11.243 flat angles C4'-P-C4' energy: -8.017 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: -7.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -61.229464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.229464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.229464 (E_RNA) where: Base-Base interactions energy: -26.886 where: short stacking energy: -17.160 Base-Backbone interact. energy: -0.373 local terms energy: -33.969923 where: bonds (distance) C4'-P energy: -3.457 bonds (distance) P-C4' energy: -10.143 flat angles C4'-P-C4' energy: -9.269 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -60.705000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.705000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.705000 (E_RNA) where: Base-Base interactions energy: -24.750 where: short stacking energy: -11.595 Base-Backbone interact. energy: -2.329 local terms energy: -33.625836 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -7.246 flat angles C4'-P-C4' energy: -8.058 flat angles P-C4'-P energy: -5.316 tors. eta vs tors. theta energy: -1.749 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: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -56.574175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.574175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.574175 (E_RNA) where: Base-Base interactions energy: -23.207 where: short stacking energy: -17.092 Base-Backbone interact. energy: -0.035 local terms energy: -33.331938 where: bonds (distance) C4'-P energy: -7.414 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -9.477 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: -1.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -58.475130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.475130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.475130 (E_RNA) where: Base-Base interactions energy: -20.431 where: short stacking energy: -20.431 Base-Backbone interact. energy: -0.033 local terms energy: -38.011717 where: bonds (distance) C4'-P energy: -8.591 bonds (distance) P-C4' energy: -10.324 flat angles C4'-P-C4' energy: -10.345 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -1.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -50.110551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.110551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.110551 (E_RNA) where: Base-Base interactions energy: -16.781 where: short stacking energy: -16.781 Base-Backbone interact. energy: -0.184 local terms energy: -33.145448 where: bonds (distance) C4'-P energy: -9.327 bonds (distance) P-C4' energy: -7.606 flat angles C4'-P-C4' energy: -8.924 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: -1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -116.009180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.009180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.009180 (E_RNA) where: Base-Base interactions energy: -68.991 where: short stacking energy: -31.325 Base-Backbone interact. energy: -0.249 local terms energy: -46.768922 where: bonds (distance) C4'-P energy: -10.631 bonds (distance) P-C4' energy: -10.039 flat angles C4'-P-C4' energy: -10.518 flat angles P-C4'-P energy: -4.625 tors. eta vs tors. theta energy: -10.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -104.377735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.377735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.377735 (E_RNA) where: Base-Base interactions energy: -58.216 where: short stacking energy: -35.733 Base-Backbone interact. energy: -0.037 local terms energy: -46.125368 where: bonds (distance) C4'-P energy: -8.987 bonds (distance) P-C4' energy: -11.547 flat angles C4'-P-C4' energy: -9.816 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -114.751057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.751057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.751057 (E_RNA) where: Base-Base interactions energy: -70.191 where: short stacking energy: -42.886 Base-Backbone interact. energy: -0.007 local terms energy: -44.553517 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -9.152 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -10.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -113.549184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.549184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.549184 (E_RNA) where: Base-Base interactions energy: -67.775 where: short stacking energy: -34.838 Base-Backbone interact. energy: -0.098 local terms energy: -45.676180 where: bonds (distance) C4'-P energy: -9.506 bonds (distance) P-C4' energy: -11.464 flat angles C4'-P-C4' energy: -7.343 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -11.554 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: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -74.757844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.757844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.757844 (E_RNA) where: Base-Base interactions energy: -35.310 where: short stacking energy: -35.310 Base-Backbone interact. energy: -0.112 local terms energy: -39.335933 where: bonds (distance) C4'-P energy: -5.130 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -6.807 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -9.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -67.842299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.842299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.842299 (E_RNA) where: Base-Base interactions energy: -27.202 where: short stacking energy: -24.249 Base-Backbone interact. energy: -0.004 local terms energy: -40.636194 where: bonds (distance) C4'-P energy: -10.537 bonds (distance) P-C4' energy: -10.523 flat angles C4'-P-C4' energy: -8.285 flat angles P-C4'-P energy: -4.332 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: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -63.065143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.065143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.065143 (E_RNA) where: Base-Base interactions energy: -26.995 where: short stacking energy: -22.283 Base-Backbone interact. energy: 0.349 local terms energy: -36.419812 where: bonds (distance) C4'-P energy: -8.806 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -7.725 flat angles P-C4'-P energy: -5.519 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: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -54.348647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.348647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.348647 (E_RNA) where: Base-Base interactions energy: -14.536 where: short stacking energy: -12.995 Base-Backbone interact. energy: -0.211 local terms energy: -39.601683 where: bonds (distance) C4'-P energy: -8.715 bonds (distance) P-C4' energy: -11.482 flat angles C4'-P-C4' energy: -8.723 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -1.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -51.000308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.000308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.000308 (E_RNA) where: Base-Base interactions energy: -16.636 where: short stacking energy: -16.636 Base-Backbone interact. energy: -0.840 local terms energy: -33.524588 where: bonds (distance) C4'-P energy: -10.341 bonds (distance) P-C4' energy: -10.180 flat angles C4'-P-C4' energy: -10.779 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: 3.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -52.433467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.433467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.433467 (E_RNA) where: Base-Base interactions energy: -20.699 where: short stacking energy: -17.237 Base-Backbone interact. energy: -0.143 local terms energy: -31.592124 where: bonds (distance) C4'-P energy: -9.576 bonds (distance) P-C4' energy: -8.586 flat angles C4'-P-C4' energy: -8.837 flat angles P-C4'-P energy: -4.329 tors. eta vs tors. theta energy: -0.264 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: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -117.779537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.779537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.779537 (E_RNA) where: Base-Base interactions energy: -75.111 where: short stacking energy: -38.775 Base-Backbone interact. energy: -0.098 local terms energy: -42.570412 where: bonds (distance) C4'-P energy: -9.464 bonds (distance) P-C4' energy: -10.982 flat angles C4'-P-C4' energy: -10.848 flat angles P-C4'-P energy: -4.001 tors. eta vs tors. theta energy: -7.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -120.356422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.356422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.356422 (E_RNA) where: Base-Base interactions energy: -74.041 where: short stacking energy: -36.891 Base-Backbone interact. energy: -0.023 local terms energy: -46.292330 where: bonds (distance) C4'-P energy: -8.420 bonds (distance) P-C4' energy: -11.056 flat angles C4'-P-C4' energy: -10.723 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -8.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -109.877135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.877135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.877135 (E_RNA) where: Base-Base interactions energy: -68.505 where: short stacking energy: -30.149 Base-Backbone interact. energy: -0.002 local terms energy: -41.370335 where: bonds (distance) C4'-P energy: -7.923 bonds (distance) P-C4' energy: -11.088 flat angles C4'-P-C4' energy: -11.098 flat angles P-C4'-P energy: -3.379 tors. eta vs tors. theta energy: -7.882 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: 72 Temperature: 1.050000 Total energy: -101.429817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.429817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.429817 (E_RNA) where: Base-Base interactions energy: -60.719 where: short stacking energy: -28.222 Base-Backbone interact. energy: -1.159 local terms energy: -39.552114 where: bonds (distance) C4'-P energy: -10.072 bonds (distance) P-C4' energy: -8.910 flat angles C4'-P-C4' energy: -9.106 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -5.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -73.408413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.408413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.408413 (E_RNA) where: Base-Base interactions energy: -32.293 where: short stacking energy: -32.293 Base-Backbone interact. energy: -0.003 local terms energy: -41.111978 where: bonds (distance) C4'-P energy: -8.946 bonds (distance) P-C4' energy: -7.246 flat angles C4'-P-C4' energy: -10.233 flat angles P-C4'-P energy: -4.613 tors. eta vs tors. theta energy: -10.073 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: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -63.692874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.692874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.692874 (E_RNA) where: Base-Base interactions energy: -27.074 where: short stacking energy: -27.074 Base-Backbone interact. energy: -0.089 local terms energy: -36.529697 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -7.688 flat angles C4'-P-C4' energy: -7.316 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -3.775 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: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -104.464478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.464478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.464478 (E_RNA) where: Base-Base interactions energy: -63.747 where: short stacking energy: -30.627 Base-Backbone interact. energy: -0.005 local terms energy: -40.711690 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -9.238 flat angles C4'-P-C4' energy: -8.777 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -58.247465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.247465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.247465 (E_RNA) where: Base-Base interactions energy: -29.832 where: short stacking energy: -20.266 Base-Backbone interact. energy: -0.041 local terms energy: -28.374616 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -6.522 flat angles C4'-P-C4' energy: -7.199 flat angles P-C4'-P energy: -4.786 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: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -65.815524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.815524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.815524 (E_RNA) where: Base-Base interactions energy: -33.682 where: short stacking energy: -33.682 Base-Backbone interact. energy: -0.000 local terms energy: -32.133362 where: bonds (distance) C4'-P energy: -6.028 bonds (distance) P-C4' energy: -4.573 flat angles C4'-P-C4' energy: -9.014 flat angles P-C4'-P energy: -2.916 tors. eta vs tors. theta energy: -9.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -47.401448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.401448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.401448 (E_RNA) where: Base-Base interactions energy: -18.614 where: short stacking energy: -7.571 Base-Backbone interact. energy: -1.117 local terms energy: -27.670801 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -2.817 flat angles P-C4'-P energy: -4.799 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: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -115.370995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.370995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.370995 (E_RNA) where: Base-Base interactions energy: -69.775 where: short stacking energy: -36.712 Base-Backbone interact. energy: -0.098 local terms energy: -45.498204 where: bonds (distance) C4'-P energy: -10.101 bonds (distance) P-C4' energy: -10.823 flat angles C4'-P-C4' energy: -10.753 flat angles P-C4'-P energy: -3.701 tors. eta vs tors. theta energy: -10.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -124.178156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.178156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.178156 (E_RNA) where: Base-Base interactions energy: -75.509 where: short stacking energy: -39.460 Base-Backbone interact. energy: -0.099 local terms energy: -48.570602 where: bonds (distance) C4'-P energy: -9.460 bonds (distance) P-C4' energy: -11.525 flat angles C4'-P-C4' energy: -10.056 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -12.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -119.140407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.140407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.140407 (E_RNA) where: Base-Base interactions energy: -72.525 where: short stacking energy: -37.068 Base-Backbone interact. energy: -0.104 local terms energy: -46.510955 where: bonds (distance) C4'-P energy: -11.480 bonds (distance) P-C4' energy: -9.370 flat angles C4'-P-C4' energy: -10.538 flat angles P-C4'-P energy: -1.703 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: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -115.456642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.456642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.456642 (E_RNA) where: Base-Base interactions energy: -69.495 where: short stacking energy: -35.919 Base-Backbone interact. energy: -0.016 local terms energy: -45.945440 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -11.565 flat angles C4'-P-C4' energy: -10.043 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -73.070785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.070785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.070785 (E_RNA) where: Base-Base interactions energy: -30.453 where: short stacking energy: -30.453 Base-Backbone interact. energy: -0.005 local terms energy: -42.613294 where: bonds (distance) C4'-P energy: -9.894 bonds (distance) P-C4' energy: -11.578 flat angles C4'-P-C4' energy: -7.727 flat angles P-C4'-P energy: -4.814 tors. eta vs tors. theta energy: -8.600 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: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -96.161793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.161793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.161793 (E_RNA) where: Base-Base interactions energy: -58.739 where: short stacking energy: -26.245 Base-Backbone interact. energy: 0.190 local terms energy: -37.612360 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -11.543 flat angles C4'-P-C4' energy: -9.670 flat angles P-C4'-P energy: -4.657 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -77.436963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.436963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.436963 (E_RNA) where: Base-Base interactions energy: -36.610 where: short stacking energy: -19.507 Base-Backbone interact. energy: -0.437 local terms energy: -40.389683 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -10.032 flat angles C4'-P-C4' energy: -9.857 flat angles P-C4'-P energy: -7.474 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: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -61.116193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.116193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.116193 (E_RNA) where: Base-Base interactions energy: -26.300 where: short stacking energy: -22.027 Base-Backbone interact. energy: -0.077 local terms energy: -34.739300 where: bonds (distance) C4'-P energy: -10.982 bonds (distance) P-C4' energy: -6.990 flat angles C4'-P-C4' energy: -4.257 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -4.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -65.889071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.889071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.889071 (E_RNA) where: Base-Base interactions energy: -34.952 where: short stacking energy: -20.737 Base-Backbone interact. energy: -0.219 local terms energy: -30.718701 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -10.066 flat angles C4'-P-C4' energy: -6.247 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -2.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -53.524125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.524125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.524125 (E_RNA) where: Base-Base interactions energy: -18.547 where: short stacking energy: -13.643 Base-Backbone interact. energy: -0.038 local terms energy: -34.939285 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -9.182 flat angles C4'-P-C4' energy: -7.033 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -3.737 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: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -124.919521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.919521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.919521 (E_RNA) where: Base-Base interactions energy: -74.247 where: short stacking energy: -40.616 Base-Backbone interact. energy: -0.000 local terms energy: -50.672207 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -11.017 flat angles C4'-P-C4' energy: -10.909 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -10.397 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: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -120.799759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.799759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.799759 (E_RNA) where: Base-Base interactions energy: -77.375 where: short stacking energy: -39.306 Base-Backbone interact. energy: -0.100 local terms energy: -43.324462 where: bonds (distance) C4'-P energy: -9.248 bonds (distance) P-C4' energy: -7.967 flat angles C4'-P-C4' energy: -10.576 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -8.895 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: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -114.737313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.737313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.737313 (E_RNA) where: Base-Base interactions energy: -73.889 where: short stacking energy: -39.835 Base-Backbone interact. energy: -0.015 local terms energy: -40.832814 where: bonds (distance) C4'-P energy: -9.344 bonds (distance) P-C4' energy: -11.976 flat angles C4'-P-C4' energy: -8.197 flat angles P-C4'-P energy: -2.682 tors. eta vs tors. theta energy: -8.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -93.001642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.001642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.001642 (E_RNA) where: Base-Base interactions energy: -50.013 where: short stacking energy: -32.849 Base-Backbone interact. energy: -0.003 local terms energy: -42.985783 where: bonds (distance) C4'-P energy: -9.480 bonds (distance) P-C4' energy: -9.852 flat angles C4'-P-C4' energy: -10.193 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -6.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -110.457265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.457265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.457265 (E_RNA) where: Base-Base interactions energy: -67.634 where: short stacking energy: -36.337 Base-Backbone interact. energy: -0.052 local terms energy: -42.771462 where: bonds (distance) C4'-P energy: -6.748 bonds (distance) P-C4' energy: -9.731 flat angles C4'-P-C4' energy: -10.930 flat angles P-C4'-P energy: -3.212 tors. eta vs tors. theta energy: -12.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -59.644146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.644146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.644146 (E_RNA) where: Base-Base interactions energy: -23.160 where: short stacking energy: -23.160 Base-Backbone interact. energy: -0.037 local terms energy: -36.446683 where: bonds (distance) C4'-P energy: -10.171 bonds (distance) P-C4' energy: -7.845 flat angles C4'-P-C4' energy: -8.705 flat angles P-C4'-P energy: -3.689 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: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -58.322872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.322872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.322872 (E_RNA) where: Base-Base interactions energy: -24.342 where: short stacking energy: -24.342 Base-Backbone interact. energy: -0.104 local terms energy: -33.876924 where: bonds (distance) C4'-P energy: -5.901 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -7.986 flat angles P-C4'-P energy: -5.737 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -60.124781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.124781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.124781 (E_RNA) where: Base-Base interactions energy: -24.011 where: short stacking energy: -20.369 Base-Backbone interact. energy: -0.234 local terms energy: -35.879523 where: bonds (distance) C4'-P energy: -8.098 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -8.855 flat angles P-C4'-P energy: -3.402 tors. eta vs tors. theta energy: -3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -69.492646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.492646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.492646 (E_RNA) where: Base-Base interactions energy: -37.594 where: short stacking energy: -18.853 Base-Backbone interact. energy: -0.331 local terms energy: -31.567889 where: bonds (distance) C4'-P energy: -7.595 bonds (distance) P-C4' energy: -11.321 flat angles C4'-P-C4' energy: -8.745 flat angles P-C4'-P energy: -1.753 tors. eta vs tors. theta energy: -2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -55.134292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.134292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.134292 (E_RNA) where: Base-Base interactions energy: -21.532 where: short stacking energy: -18.755 Base-Backbone interact. energy: -1.802 local terms energy: -31.800000 where: bonds (distance) C4'-P energy: -8.602 bonds (distance) P-C4' energy: -7.529 flat angles C4'-P-C4' energy: -7.212 flat angles P-C4'-P energy: -5.817 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: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -124.268169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.268169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.268169 (E_RNA) where: Base-Base interactions energy: -78.576 where: short stacking energy: -38.943 Base-Backbone interact. energy: -0.010 local terms energy: -45.682680 where: bonds (distance) C4'-P energy: -11.364 bonds (distance) P-C4' energy: -6.882 flat angles C4'-P-C4' energy: -10.071 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: -11.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -110.252352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.252352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.252352 (E_RNA) where: Base-Base interactions energy: -68.783 where: short stacking energy: -31.677 Base-Backbone interact. energy: -0.952 local terms energy: -40.517341 where: bonds (distance) C4'-P energy: -8.466 bonds (distance) P-C4' energy: -7.729 flat angles C4'-P-C4' energy: -9.265 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -9.022 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: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -113.850740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.850740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.850740 (E_RNA) where: Base-Base interactions energy: -73.510 where: short stacking energy: -36.171 Base-Backbone interact. energy: -0.001 local terms energy: -40.339624 where: bonds (distance) C4'-P energy: -9.853 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -8.163 flat angles P-C4'-P energy: -3.251 tors. eta vs tors. theta energy: -7.734 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: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -109.739134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.739134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.739134 (E_RNA) where: Base-Base interactions energy: -68.318 where: short stacking energy: -32.985 Base-Backbone interact. energy: -0.000 local terms energy: -41.420855 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -9.162 flat angles C4'-P-C4' energy: -9.966 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -73.947857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.947857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.947857 (E_RNA) where: Base-Base interactions energy: -31.868 where: short stacking energy: -31.868 Base-Backbone interact. energy: -0.197 local terms energy: -41.883610 where: bonds (distance) C4'-P energy: -10.011 bonds (distance) P-C4' energy: -10.655 flat angles C4'-P-C4' energy: -5.145 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -64.706726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.706726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.706726 (E_RNA) where: Base-Base interactions energy: -24.289 where: short stacking energy: -22.553 Base-Backbone interact. energy: -1.025 local terms energy: -39.392979 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.186 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -62.266405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.266405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.266405 (E_RNA) where: Base-Base interactions energy: -26.362 where: short stacking energy: -26.362 Base-Backbone interact. energy: -0.054 local terms energy: -35.850634 where: bonds (distance) C4'-P energy: -10.305 bonds (distance) P-C4' energy: -5.740 flat angles C4'-P-C4' energy: -7.404 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -63.006453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.006453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.006453 (E_RNA) where: Base-Base interactions energy: -29.357 where: short stacking energy: -29.357 Base-Backbone interact. energy: -0.077 local terms energy: -33.572215 where: bonds (distance) C4'-P energy: -5.169 bonds (distance) P-C4' energy: -10.173 flat angles C4'-P-C4' energy: -9.540 flat angles P-C4'-P energy: -2.068 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: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -51.445146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.445146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.445146 (E_RNA) where: Base-Base interactions energy: -21.546 where: short stacking energy: -14.076 Base-Backbone interact. energy: -0.229 local terms energy: -29.670199 where: bonds (distance) C4'-P energy: -8.440 bonds (distance) P-C4' energy: -8.974 flat angles C4'-P-C4' energy: -6.259 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -0.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -56.825261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.825261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.825261 (E_RNA) where: Base-Base interactions energy: -19.650 where: short stacking energy: -18.540 Base-Backbone interact. energy: -0.025 local terms energy: -37.149337 where: bonds (distance) C4'-P energy: -4.217 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -10.213 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -3.113 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: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -121.048457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.048457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.048457 (E_RNA) where: Base-Base interactions energy: -77.979 where: short stacking energy: -42.805 Base-Backbone interact. energy: 0.649 local terms energy: -43.718229 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -9.994 flat angles C4'-P-C4' energy: -9.262 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -6.585 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: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -113.943879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.943879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.943879 (E_RNA) where: Base-Base interactions energy: -72.019 where: short stacking energy: -36.761 Base-Backbone interact. energy: -0.144 local terms energy: -41.780933 where: bonds (distance) C4'-P energy: -6.816 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -9.946 flat angles P-C4'-P energy: -5.650 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: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -113.708752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.708752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.708752 (E_RNA) where: Base-Base interactions energy: -68.230 where: short stacking energy: -33.579 Base-Backbone interact. energy: -0.001 local terms energy: -45.477482 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -9.756 flat angles C4'-P-C4' energy: -8.687 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -103.902822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.902822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.902822 (E_RNA) where: Base-Base interactions energy: -67.073 where: short stacking energy: -36.601 Base-Backbone interact. energy: -0.018 local terms energy: -36.811892 where: bonds (distance) C4'-P energy: -8.669 bonds (distance) P-C4' energy: -9.852 flat angles C4'-P-C4' energy: -8.436 flat angles P-C4'-P energy: -5.370 tors. eta vs tors. theta energy: -4.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -78.840204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.840204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.840204 (E_RNA) where: Base-Base interactions energy: -43.015 where: short stacking energy: -20.417 Base-Backbone interact. energy: 0.148 local terms energy: -35.972624 where: bonds (distance) C4'-P energy: -10.271 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -7.827 flat angles P-C4'-P energy: -7.223 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: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -60.122072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.122072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.122072 (E_RNA) where: Base-Base interactions energy: -26.498 where: short stacking energy: -11.438 Base-Backbone interact. energy: -0.086 local terms energy: -33.538388 where: bonds (distance) C4'-P energy: -11.124 bonds (distance) P-C4' energy: -8.080 flat angles C4'-P-C4' energy: -7.248 flat angles P-C4'-P energy: -4.618 tors. eta vs tors. theta energy: -2.469 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: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -61.370034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.370034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.370034 (E_RNA) where: Base-Base interactions energy: -22.299 where: short stacking energy: -22.299 Base-Backbone interact. energy: 0.442 local terms energy: -39.513522 where: bonds (distance) C4'-P energy: -8.467 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -8.326 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -3.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -60.798740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.798740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.798740 (E_RNA) where: Base-Base interactions energy: -23.906 where: short stacking energy: -23.906 Base-Backbone interact. energy: -0.002 local terms energy: -36.890467 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -7.138 flat angles P-C4'-P energy: -4.716 tors. eta vs tors. theta energy: -5.846 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: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -60.376879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.376879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.376879 (E_RNA) where: Base-Base interactions energy: -27.198 where: short stacking energy: -23.298 Base-Backbone interact. energy: -0.018 local terms energy: -33.160520 where: bonds (distance) C4'-P energy: -7.100 bonds (distance) P-C4' energy: -10.106 flat angles C4'-P-C4' energy: -5.659 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -3.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -52.038082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.038082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.038082 (E_RNA) where: Base-Base interactions energy: -19.347 where: short stacking energy: -19.347 Base-Backbone interact. energy: -0.347 local terms energy: -32.344004 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -9.747 flat angles C4'-P-C4' energy: -7.835 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -123.585542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.585542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.585542 (E_RNA) where: Base-Base interactions energy: -78.332 where: short stacking energy: -43.042 Base-Backbone interact. energy: 0.560 local terms energy: -45.813796 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -9.479 flat angles C4'-P-C4' energy: -11.385 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -7.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -121.096022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.096022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.096022 (E_RNA) where: Base-Base interactions energy: -75.291 where: short stacking energy: -39.910 Base-Backbone interact. energy: -0.949 local terms energy: -44.855778 where: bonds (distance) C4'-P energy: -9.964 bonds (distance) P-C4' energy: -7.772 flat angles C4'-P-C4' energy: -10.822 flat angles P-C4'-P energy: -4.436 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: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -116.241218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.241218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.241218 (E_RNA) where: Base-Base interactions energy: -68.501 where: short stacking energy: -33.349 Base-Backbone interact. energy: -0.121 local terms energy: -47.619125 where: bonds (distance) C4'-P energy: -9.650 bonds (distance) P-C4' energy: -10.715 flat angles C4'-P-C4' energy: -11.191 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -10.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -75.589611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.589611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.589611 (E_RNA) where: Base-Base interactions energy: -32.582 where: short stacking energy: -32.582 Base-Backbone interact. energy: 0.484 local terms energy: -43.491210 where: bonds (distance) C4'-P energy: -8.752 bonds (distance) P-C4' energy: -8.479 flat angles C4'-P-C4' energy: -9.459 flat angles P-C4'-P energy: -7.632 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: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -106.330435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.330435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.330435 (E_RNA) where: Base-Base interactions energy: -63.612 where: short stacking energy: -34.069 Base-Backbone interact. energy: -0.583 local terms energy: -42.135475 where: bonds (distance) C4'-P energy: -7.332 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -7.560 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -9.824 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: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -64.856128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.856128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.856128 (E_RNA) where: Base-Base interactions energy: -27.720 where: short stacking energy: -27.720 Base-Backbone interact. energy: -1.021 local terms energy: -36.114802 where: bonds (distance) C4'-P energy: -9.025 bonds (distance) P-C4' energy: -10.624 flat angles C4'-P-C4' energy: -6.599 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -5.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -65.686337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.686337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.686337 (E_RNA) where: Base-Base interactions energy: -30.423 where: short stacking energy: -30.423 Base-Backbone interact. energy: -0.004 local terms energy: -35.259997 where: bonds (distance) C4'-P energy: -7.473 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -5.432 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -56.387254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.387254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.387254 (E_RNA) where: Base-Base interactions energy: -22.137 where: short stacking energy: -22.137 Base-Backbone interact. energy: 1.224 local terms energy: -35.474352 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -5.630 flat angles C4'-P-C4' energy: -11.486 flat angles P-C4'-P energy: -5.725 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: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -49.290132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.290132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.290132 (E_RNA) where: Base-Base interactions energy: -12.521 where: short stacking energy: -12.521 Base-Backbone interact. energy: -0.088 local terms energy: -36.680715 where: bonds (distance) C4'-P energy: -8.947 bonds (distance) P-C4' energy: -10.373 flat angles C4'-P-C4' energy: -9.608 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -0.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -46.870230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -46.870230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.870230 (E_RNA) where: Base-Base interactions energy: -15.004 where: short stacking energy: -15.004 Base-Backbone interact. energy: -0.224 local terms energy: -31.642035 where: bonds (distance) C4'-P energy: -9.828 bonds (distance) P-C4' energy: -10.501 flat angles C4'-P-C4' energy: -9.232 flat angles P-C4'-P energy: -4.832 tors. eta vs tors. theta energy: 2.750 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: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -123.543969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.543969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.543969 (E_RNA) where: Base-Base interactions energy: -83.507 where: short stacking energy: -45.249 Base-Backbone interact. energy: -0.262 local terms energy: -39.774566 where: bonds (distance) C4'-P energy: -7.688 bonds (distance) P-C4' energy: -6.125 flat angles C4'-P-C4' energy: -10.382 flat angles P-C4'-P energy: -2.734 tors. eta vs tors. theta energy: -12.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -112.910336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.910336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.910336 (E_RNA) where: Base-Base interactions energy: -74.622 where: short stacking energy: -28.356 Base-Backbone interact. energy: -0.331 local terms energy: -37.957287 where: bonds (distance) C4'-P energy: -9.157 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -11.347 flat angles P-C4'-P energy: -3.112 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: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -109.536464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.536464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.536464 (E_RNA) where: Base-Base interactions energy: -67.177 where: short stacking energy: -30.343 Base-Backbone interact. energy: -0.081 local terms energy: -42.278016 where: bonds (distance) C4'-P energy: -9.489 bonds (distance) P-C4' energy: -9.235 flat angles C4'-P-C4' energy: -10.412 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -8.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -83.006309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.006309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.006309 (E_RNA) where: Base-Base interactions energy: -39.227 where: short stacking energy: -20.511 Base-Backbone interact. energy: -0.012 local terms energy: -43.767281 where: bonds (distance) C4'-P energy: -8.272 bonds (distance) P-C4' energy: -11.504 flat angles C4'-P-C4' energy: -8.796 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -7.969 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: 78 Temperature: 1.100000 Total energy: -106.540441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.540441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.540441 (E_RNA) where: Base-Base interactions energy: -68.226 where: short stacking energy: -33.589 Base-Backbone interact. energy: 1.209 local terms energy: -39.523902 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -7.893 flat angles C4'-P-C4' energy: -8.123 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -54.899795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.899795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.899795 (E_RNA) where: Base-Base interactions energy: -23.156 where: short stacking energy: -23.156 Base-Backbone interact. energy: -0.027 local terms energy: -31.717302 where: bonds (distance) C4'-P energy: -7.680 bonds (distance) P-C4' energy: -10.927 flat angles C4'-P-C4' energy: -7.760 flat angles P-C4'-P energy: -2.863 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -52.024515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.024515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.024515 (E_RNA) where: Base-Base interactions energy: -20.476 where: short stacking energy: -18.657 Base-Backbone interact. energy: -0.127 local terms energy: -31.421290 where: bonds (distance) C4'-P energy: -9.922 bonds (distance) P-C4' energy: -10.817 flat angles C4'-P-C4' energy: -7.419 flat angles P-C4'-P energy: 0.505 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -56.916808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.916808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.916808 (E_RNA) where: Base-Base interactions energy: -19.366 where: short stacking energy: -19.305 Base-Backbone interact. energy: -0.070 local terms energy: -37.480643 where: bonds (distance) C4'-P energy: -6.003 bonds (distance) P-C4' energy: -8.152 flat angles C4'-P-C4' energy: -10.010 flat angles P-C4'-P energy: -8.063 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: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -53.522204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.522204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.522204 (E_RNA) where: Base-Base interactions energy: -19.879 where: short stacking energy: -19.879 Base-Backbone interact. energy: -0.070 local terms energy: -33.573778 where: bonds (distance) C4'-P energy: -9.575 bonds (distance) P-C4' energy: -7.262 flat angles C4'-P-C4' energy: -9.760 flat angles P-C4'-P energy: -3.779 tors. eta vs tors. theta energy: -3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -50.912280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.912280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.912280 (E_RNA) where: Base-Base interactions energy: -20.499 where: short stacking energy: -19.860 Base-Backbone interact. energy: -0.024 local terms energy: -30.389072 where: bonds (distance) C4'-P energy: -10.300 bonds (distance) P-C4' energy: -8.313 flat angles C4'-P-C4' energy: -5.789 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -122.186410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.186410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.186410 (E_RNA) where: Base-Base interactions energy: -78.670 where: short stacking energy: -36.900 Base-Backbone interact. energy: -0.170 local terms energy: -43.346772 where: bonds (distance) C4'-P energy: -8.101 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -9.341 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -8.000 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: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -112.132519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.132519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.132519 (E_RNA) where: Base-Base interactions energy: -73.466 where: short stacking energy: -33.415 Base-Backbone interact. energy: -0.047 local terms energy: -38.619286 where: bonds (distance) C4'-P energy: -9.447 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -6.383 flat angles P-C4'-P energy: -4.822 tors. eta vs tors. theta energy: -8.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -115.400762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.400762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.400762 (E_RNA) where: Base-Base interactions energy: -77.537 where: short stacking energy: -27.466 Base-Backbone interact. energy: -0.018 local terms energy: -37.845895 where: bonds (distance) C4'-P energy: -10.325 bonds (distance) P-C4' energy: -8.378 flat angles C4'-P-C4' energy: -8.900 flat angles P-C4'-P energy: -6.584 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: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -115.883576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.883576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.883576 (E_RNA) where: Base-Base interactions energy: -79.131 where: short stacking energy: -23.608 Base-Backbone interact. energy: -0.024 local terms energy: -36.728982 where: bonds (distance) C4'-P energy: -7.431 bonds (distance) P-C4' energy: -10.108 flat angles C4'-P-C4' energy: -8.738 flat angles P-C4'-P energy: -7.225 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: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -89.441875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.441875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.441875 (E_RNA) where: Base-Base interactions energy: -55.183 where: short stacking energy: -22.409 Base-Backbone interact. energy: -0.004 local terms energy: -34.254824 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -6.344 flat angles C4'-P-C4' energy: -7.229 flat angles P-C4'-P energy: -5.388 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: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -59.164547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.164547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.164547 (E_RNA) where: Base-Base interactions energy: -17.207 where: short stacking energy: -17.296 Base-Backbone interact. energy: -0.413 local terms energy: -41.544564 where: bonds (distance) C4'-P energy: -10.785 bonds (distance) P-C4' energy: -10.694 flat angles C4'-P-C4' energy: -9.584 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -2.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -53.051112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.051112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.051112 (E_RNA) where: Base-Base interactions energy: -15.343 where: short stacking energy: -15.343 Base-Backbone interact. energy: 0.004 local terms energy: -37.711938 where: bonds (distance) C4'-P energy: -9.041 bonds (distance) P-C4' energy: -8.608 flat angles C4'-P-C4' energy: -11.497 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -53.698092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.698092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.698092 (E_RNA) where: Base-Base interactions energy: -18.262 where: short stacking energy: -18.262 Base-Backbone interact. energy: -0.019 local terms energy: -35.416510 where: bonds (distance) C4'-P energy: -7.107 bonds (distance) P-C4' energy: -8.700 flat angles C4'-P-C4' energy: -10.540 flat angles P-C4'-P energy: -7.534 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: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -56.396851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.396851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.396851 (E_RNA) where: Base-Base interactions energy: -18.483 where: short stacking energy: -18.410 Base-Backbone interact. energy: -0.218 local terms energy: -37.695301 where: bonds (distance) C4'-P energy: -10.507 bonds (distance) P-C4' energy: -9.674 flat angles C4'-P-C4' energy: -8.941 flat angles P-C4'-P energy: -4.466 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: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -47.785353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.785353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.785353 (E_RNA) where: Base-Base interactions energy: -22.104 where: short stacking energy: -22.104 Base-Backbone interact. energy: -0.030 local terms energy: -25.650803 where: bonds (distance) C4'-P energy: -8.058 bonds (distance) P-C4' energy: -7.470 flat angles C4'-P-C4' energy: -6.386 flat angles P-C4'-P energy: -0.992 tors. eta vs tors. theta energy: -2.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -114.769401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.769401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.769401 (E_RNA) where: Base-Base interactions energy: -69.367 where: short stacking energy: -31.610 Base-Backbone interact. energy: -0.022 local terms energy: -45.380988 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -10.299 flat angles C4'-P-C4' energy: -9.753 flat angles P-C4'-P energy: -3.949 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: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -116.533086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.533086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.533086 (E_RNA) where: Base-Base interactions energy: -72.516 where: short stacking energy: -34.350 Base-Backbone interact. energy: -0.174 local terms energy: -43.843201 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -9.879 flat angles C4'-P-C4' energy: -9.366 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -8.367 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: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -106.662302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.662302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.662302 (E_RNA) where: Base-Base interactions energy: -64.184 where: short stacking energy: -28.680 Base-Backbone interact. energy: -0.019 local terms energy: -42.459100 where: bonds (distance) C4'-P energy: -9.861 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -8.611 flat angles P-C4'-P energy: -7.170 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: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -105.431209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.431209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.431209 (E_RNA) where: Base-Base interactions energy: -60.977 where: short stacking energy: -23.693 Base-Backbone interact. energy: -0.090 local terms energy: -44.363769 where: bonds (distance) C4'-P energy: -10.421 bonds (distance) P-C4' energy: -11.761 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -4.029 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: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -85.815380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.815380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.815380 (E_RNA) where: Base-Base interactions energy: -48.179 where: short stacking energy: -35.830 Base-Backbone interact. energy: -0.034 local terms energy: -37.603138 where: bonds (distance) C4'-P energy: -8.690 bonds (distance) P-C4' energy: -11.118 flat angles C4'-P-C4' energy: -7.813 flat angles P-C4'-P energy: -4.606 tors. eta vs tors. theta energy: -5.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -64.972871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.972871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.972871 (E_RNA) where: Base-Base interactions energy: -33.209 where: short stacking energy: -24.723 Base-Backbone interact. energy: 0.130 local terms energy: -31.893699 where: bonds (distance) C4'-P energy: -2.890 bonds (distance) P-C4' energy: -9.682 flat angles C4'-P-C4' energy: -6.227 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -4.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -58.045533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.045533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.045533 (E_RNA) where: Base-Base interactions energy: -25.461 where: short stacking energy: -18.716 Base-Backbone interact. energy: -0.014 local terms energy: -32.570265 where: bonds (distance) C4'-P energy: -8.217 bonds (distance) P-C4' energy: -7.704 flat angles C4'-P-C4' energy: -9.051 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -71.200576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.200576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.200576 (E_RNA) where: Base-Base interactions energy: -24.805 where: short stacking energy: -24.805 Base-Backbone interact. energy: -0.001 local terms energy: -46.395270 where: bonds (distance) C4'-P energy: -9.116 bonds (distance) P-C4' energy: -9.777 flat angles C4'-P-C4' energy: -9.927 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -9.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -53.825352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.825352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.825352 (E_RNA) where: Base-Base interactions energy: -25.717 where: short stacking energy: -18.641 Base-Backbone interact. energy: -0.033 local terms energy: -28.075384 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -8.967 flat angles C4'-P-C4' energy: -3.545 flat angles P-C4'-P energy: -4.957 tors. eta vs tors. theta energy: -0.053 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: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -54.813595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.813595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.813595 (E_RNA) where: Base-Base interactions energy: -23.612 where: short stacking energy: -20.976 Base-Backbone interact. energy: 0.187 local terms energy: -31.388701 where: bonds (distance) C4'-P energy: -9.572 bonds (distance) P-C4' energy: -9.947 flat angles C4'-P-C4' energy: -3.339 flat angles P-C4'-P energy: -4.940 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -118.898986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.898986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.898986 (E_RNA) where: Base-Base interactions energy: -70.765 where: short stacking energy: -34.018 Base-Backbone interact. energy: -0.003 local terms energy: -48.131003 where: bonds (distance) C4'-P energy: -9.662 bonds (distance) P-C4' energy: -11.243 flat angles C4'-P-C4' energy: -10.256 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -9.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -112.871974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.871974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.871974 (E_RNA) where: Base-Base interactions energy: -67.658 where: short stacking energy: -32.258 Base-Backbone interact. energy: -0.296 local terms energy: -44.918453 where: bonds (distance) C4'-P energy: -8.690 bonds (distance) P-C4' energy: -10.133 flat angles C4'-P-C4' energy: -10.974 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -115.648698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.648698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.648698 (E_RNA) where: Base-Base interactions energy: -69.616 where: short stacking energy: -33.862 Base-Backbone interact. energy: -0.108 local terms energy: -45.924279 where: bonds (distance) C4'-P energy: -9.613 bonds (distance) P-C4' energy: -9.523 flat angles C4'-P-C4' energy: -10.611 flat angles P-C4'-P energy: -5.830 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: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -111.470536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.470536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.470536 (E_RNA) where: Base-Base interactions energy: -63.417 where: short stacking energy: -26.996 Base-Backbone interact. energy: -0.184 local terms energy: -47.869861 where: bonds (distance) C4'-P energy: -9.364 bonds (distance) P-C4' energy: -11.229 flat angles C4'-P-C4' energy: -10.299 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -10.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -70.313550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.313550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.313550 (E_RNA) where: Base-Base interactions energy: -36.132 where: short stacking energy: -24.458 Base-Backbone interact. energy: -0.014 local terms energy: -34.167917 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -10.166 flat angles P-C4'-P energy: -3.696 tors. eta vs tors. theta energy: -3.467 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: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -68.973981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.973981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.973981 (E_RNA) where: Base-Base interactions energy: -34.516 where: short stacking energy: -29.296 Base-Backbone interact. energy: -1.000 local terms energy: -33.457135 where: bonds (distance) C4'-P energy: -9.158 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -5.987 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -62.819107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.819107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.819107 (E_RNA) where: Base-Base interactions energy: -23.923 where: short stacking energy: -23.923 Base-Backbone interact. energy: -0.005 local terms energy: -38.891012 where: bonds (distance) C4'-P energy: -7.547 bonds (distance) P-C4' energy: -8.961 flat angles C4'-P-C4' energy: -9.252 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -66.509527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.509527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.509527 (E_RNA) where: Base-Base interactions energy: -28.885 where: short stacking energy: -28.885 Base-Backbone interact. energy: -0.114 local terms energy: -37.510460 where: bonds (distance) C4'-P energy: -5.759 bonds (distance) P-C4' energy: -9.671 flat angles C4'-P-C4' energy: -4.964 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -11.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -59.393071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.393071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.393071 (E_RNA) where: Base-Base interactions energy: -29.920 where: short stacking energy: -23.035 Base-Backbone interact. energy: -0.075 local terms energy: -29.398584 where: bonds (distance) C4'-P energy: -8.470 bonds (distance) P-C4' energy: -9.464 flat angles C4'-P-C4' energy: -4.206 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -0.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -55.788173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.788173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.788173 (E_RNA) where: Base-Base interactions energy: -16.527 where: short stacking energy: -9.127 Base-Backbone interact. energy: -0.104 local terms energy: -39.157133 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -9.475 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -112.977973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.977973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.977973 (E_RNA) where: Base-Base interactions energy: -70.499 where: short stacking energy: -38.160 Base-Backbone interact. energy: -0.131 local terms energy: -42.348178 where: bonds (distance) C4'-P energy: -8.502 bonds (distance) P-C4' energy: -11.289 flat angles C4'-P-C4' energy: -10.511 flat angles P-C4'-P energy: -3.837 tors. eta vs tors. theta energy: -8.209 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: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -118.000844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.000844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.000844 (E_RNA) where: Base-Base interactions energy: -75.847 where: short stacking energy: -33.736 Base-Backbone interact. energy: -0.034 local terms energy: -42.119778 where: bonds (distance) C4'-P energy: -9.845 bonds (distance) P-C4' energy: -9.975 flat angles C4'-P-C4' energy: -9.012 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -113.521310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.521310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.521310 (E_RNA) where: Base-Base interactions energy: -71.594 where: short stacking energy: -35.788 Base-Backbone interact. energy: -0.052 local terms energy: -41.875260 where: bonds (distance) C4'-P energy: -10.052 bonds (distance) P-C4' energy: -9.979 flat angles C4'-P-C4' energy: -9.860 flat angles P-C4'-P energy: -5.117 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: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -106.591779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.591779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.591779 (E_RNA) where: Base-Base interactions energy: -63.292 where: short stacking energy: -29.472 Base-Backbone interact. energy: -0.002 local terms energy: -43.296950 where: bonds (distance) C4'-P energy: -10.742 bonds (distance) P-C4' energy: -11.317 flat angles C4'-P-C4' energy: -9.315 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -83.748367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.748367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.748367 (E_RNA) where: Base-Base interactions energy: -43.884 where: short stacking energy: -26.204 Base-Backbone interact. energy: -0.764 local terms energy: -39.100781 where: bonds (distance) C4'-P energy: -10.002 bonds (distance) P-C4' energy: -10.464 flat angles C4'-P-C4' energy: -7.818 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -3.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -63.226897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.226897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.226897 (E_RNA) where: Base-Base interactions energy: -26.852 where: short stacking energy: -26.852 Base-Backbone interact. energy: -0.106 local terms energy: -36.268310 where: bonds (distance) C4'-P energy: -8.847 bonds (distance) P-C4' energy: -9.573 flat angles C4'-P-C4' energy: -7.932 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: -5.392 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: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -58.878849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.878849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.878849 (E_RNA) where: Base-Base interactions energy: -24.079 where: short stacking energy: -24.079 Base-Backbone interact. energy: -0.063 local terms energy: -34.736874 where: bonds (distance) C4'-P energy: -9.171 bonds (distance) P-C4' energy: -8.492 flat angles C4'-P-C4' energy: -9.431 flat angles P-C4'-P energy: -5.532 tors. eta vs tors. theta energy: -2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -70.365617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.365617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.365617 (E_RNA) where: Base-Base interactions energy: -34.510 where: short stacking energy: -34.510 Base-Backbone interact. energy: -0.047 local terms energy: -35.808898 where: bonds (distance) C4'-P energy: -6.884 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -10.034 flat angles P-C4'-P energy: -5.595 tors. eta vs tors. theta energy: -4.727 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: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -58.814904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.814904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.814904 (E_RNA) where: Base-Base interactions energy: -26.556 where: short stacking energy: -15.285 Base-Backbone interact. energy: 1.568 local terms energy: -33.826930 where: bonds (distance) C4'-P energy: -8.750 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -5.399 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -2.975 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: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -50.644269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.644269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.644269 (E_RNA) where: Base-Base interactions energy: -22.517 where: short stacking energy: -13.664 Base-Backbone interact. energy: -0.221 local terms energy: -27.906352 where: bonds (distance) C4'-P energy: -6.914 bonds (distance) P-C4' energy: -9.115 flat angles C4'-P-C4' energy: -6.891 flat angles P-C4'-P energy: -6.579 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: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -113.810510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.810510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.810510 (E_RNA) where: Base-Base interactions energy: -70.049 where: short stacking energy: -31.767 Base-Backbone interact. energy: -0.145 local terms energy: -43.615731 where: bonds (distance) C4'-P energy: -9.530 bonds (distance) P-C4' energy: -11.517 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -3.335 tors. eta vs tors. theta energy: -8.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -110.377023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.377023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.377023 (E_RNA) where: Base-Base interactions energy: -64.488 where: short stacking energy: -27.703 Base-Backbone interact. energy: -0.985 local terms energy: -44.903338 where: bonds (distance) C4'-P energy: -9.790 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -9.771 flat angles P-C4'-P energy: -6.899 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: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -121.226085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.226085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.226085 (E_RNA) where: Base-Base interactions energy: -75.741 where: short stacking energy: -41.635 Base-Backbone interact. energy: -0.073 local terms energy: -45.411836 where: bonds (distance) C4'-P energy: -7.216 bonds (distance) P-C4' energy: -11.793 flat angles C4'-P-C4' energy: -8.775 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -9.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -109.310595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.310595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.310595 (E_RNA) where: Base-Base interactions energy: -62.790 where: short stacking energy: -26.729 Base-Backbone interact. energy: -0.084 local terms energy: -46.436410 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -10.961 flat angles C4'-P-C4' energy: -10.316 flat angles P-C4'-P energy: -5.785 tors. eta vs tors. theta energy: -8.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -71.641478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.641478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.641478 (E_RNA) where: Base-Base interactions energy: -30.968 where: short stacking energy: -30.968 Base-Backbone interact. energy: -0.002 local terms energy: -40.671889 where: bonds (distance) C4'-P energy: -8.138 bonds (distance) P-C4' energy: -9.511 flat angles C4'-P-C4' energy: -9.157 flat angles P-C4'-P energy: -3.918 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: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -73.931834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.931834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.931834 (E_RNA) where: Base-Base interactions energy: -34.680 where: short stacking energy: -21.939 Base-Backbone interact. energy: 1.589 local terms energy: -40.840564 where: bonds (distance) C4'-P energy: -10.109 bonds (distance) P-C4' energy: -10.888 flat angles C4'-P-C4' energy: -8.804 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -4.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -61.360975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.360975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.360975 (E_RNA) where: Base-Base interactions energy: -23.639 where: short stacking energy: -23.639 Base-Backbone interact. energy: -0.082 local terms energy: -37.639389 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -8.788 flat angles P-C4'-P energy: -5.476 tors. eta vs tors. theta energy: -5.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -57.918055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.918055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.918055 (E_RNA) where: Base-Base interactions energy: -20.114 where: short stacking energy: -20.114 Base-Backbone interact. energy: -0.004 local terms energy: -37.799274 where: bonds (distance) C4'-P energy: -9.564 bonds (distance) P-C4' energy: -10.179 flat angles C4'-P-C4' energy: -9.875 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -0.817 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: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -54.805417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.805417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.805417 (E_RNA) where: Base-Base interactions energy: -17.654 where: short stacking energy: -17.654 Base-Backbone interact. energy: 0.586 local terms energy: -37.737590 where: bonds (distance) C4'-P energy: -9.319 bonds (distance) P-C4' energy: -11.339 flat angles C4'-P-C4' energy: -8.855 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -2.712 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: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -57.413853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.413853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.413853 (E_RNA) where: Base-Base interactions energy: -21.228 where: short stacking energy: -21.228 Base-Backbone interact. energy: -0.008 local terms energy: -36.177836 where: bonds (distance) C4'-P energy: -9.729 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -4.406 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -3.353 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: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -124.947994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.947994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.947994 (E_RNA) where: Base-Base interactions energy: -78.692 where: short stacking energy: -38.355 Base-Backbone interact. energy: -0.184 local terms energy: -46.072086 where: bonds (distance) C4'-P energy: -9.063 bonds (distance) P-C4' energy: -7.949 flat angles C4'-P-C4' energy: -11.430 flat angles P-C4'-P energy: -7.533 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: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -114.268900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.268900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.268900 (E_RNA) where: Base-Base interactions energy: -67.871 where: short stacking energy: -32.955 Base-Backbone interact. energy: -0.069 local terms energy: -46.328941 where: bonds (distance) C4'-P energy: -10.383 bonds (distance) P-C4' energy: -11.197 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -3.225 tors. eta vs tors. theta energy: -10.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -117.562066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.562066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.562066 (E_RNA) where: Base-Base interactions energy: -72.994 where: short stacking energy: -38.318 Base-Backbone interact. energy: -0.000 local terms energy: -44.567285 where: bonds (distance) C4'-P energy: -10.279 bonds (distance) P-C4' energy: -10.330 flat angles C4'-P-C4' energy: -8.798 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -8.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -110.475958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.475958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.475958 (E_RNA) where: Base-Base interactions energy: -70.108 where: short stacking energy: -33.243 Base-Backbone interact. energy: -0.067 local terms energy: -40.300443 where: bonds (distance) C4'-P energy: -9.658 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -8.849 flat angles P-C4'-P energy: -2.901 tors. eta vs tors. theta energy: -8.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -73.767961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.767961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.767961 (E_RNA) where: Base-Base interactions energy: -29.314 where: short stacking energy: -28.660 Base-Backbone interact. energy: -0.066 local terms energy: -44.387636 where: bonds (distance) C4'-P energy: -8.043 bonds (distance) P-C4' energy: -10.892 flat angles C4'-P-C4' energy: -10.399 flat angles P-C4'-P energy: -9.351 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: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -78.469203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.469203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.469203 (E_RNA) where: Base-Base interactions energy: -49.108 where: short stacking energy: -21.040 Base-Backbone interact. energy: 1.427 local terms energy: -30.788455 where: bonds (distance) C4'-P energy: -8.111 bonds (distance) P-C4' energy: -8.854 flat angles C4'-P-C4' energy: -6.634 flat angles P-C4'-P energy: -4.312 tors. eta vs tors. theta energy: -2.877 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: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -56.843209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.843209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.843209 (E_RNA) where: Base-Base interactions energy: -25.584 where: short stacking energy: -10.090 Base-Backbone interact. energy: -0.068 local terms energy: -31.192078 where: bonds (distance) C4'-P energy: -5.716 bonds (distance) P-C4' energy: -9.911 flat angles C4'-P-C4' energy: -8.097 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -0.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -51.391754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.391754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.391754 (E_RNA) where: Base-Base interactions energy: -18.425 where: short stacking energy: -18.425 Base-Backbone interact. energy: -0.015 local terms energy: -32.952193 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -9.747 flat angles C4'-P-C4' energy: -8.064 flat angles P-C4'-P energy: -3.834 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: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -60.813897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.813897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.813897 (E_RNA) where: Base-Base interactions energy: -34.056 where: short stacking energy: -29.507 Base-Backbone interact. energy: -0.248 local terms energy: -26.509231 where: bonds (distance) C4'-P energy: -0.566 bonds (distance) P-C4' energy: -6.137 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -1.671 tors. eta vs tors. theta energy: -5.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -52.028278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.028278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -52.028278 (E_RNA) where: Base-Base interactions energy: -20.195 where: short stacking energy: -20.195 Base-Backbone interact. energy: -0.081 local terms energy: -31.752061 where: bonds (distance) C4'-P energy: -8.354 bonds (distance) P-C4' energy: -10.233 flat angles C4'-P-C4' energy: -7.179 flat angles P-C4'-P energy: -2.493 tors. eta vs tors. theta energy: -3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -116.994553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.994553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.994553 (E_RNA) where: Base-Base interactions energy: -72.675 where: short stacking energy: -35.748 Base-Backbone interact. energy: -0.002 local terms energy: -44.317373 where: bonds (distance) C4'-P energy: -10.723 bonds (distance) P-C4' energy: -9.992 flat angles C4'-P-C4' energy: -10.243 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: -7.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -115.273983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.273983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.273983 (E_RNA) where: Base-Base interactions energy: -70.199 where: short stacking energy: -34.040 Base-Backbone interact. energy: -0.500 local terms energy: -44.574982 where: bonds (distance) C4'-P energy: -8.669 bonds (distance) P-C4' energy: -9.125 flat angles C4'-P-C4' energy: -8.363 flat angles P-C4'-P energy: -7.252 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: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -111.156998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.156998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.156998 (E_RNA) where: Base-Base interactions energy: -70.883 where: short stacking energy: -33.004 Base-Backbone interact. energy: -0.031 local terms energy: -40.242794 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -11.482 flat angles C4'-P-C4' energy: -9.327 flat angles P-C4'-P energy: -3.452 tors. eta vs tors. theta energy: -7.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -110.798638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.798638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.798638 (E_RNA) where: Base-Base interactions energy: -66.239 where: short stacking energy: -32.150 Base-Backbone interact. energy: -0.404 local terms energy: -44.155878 where: bonds (distance) C4'-P energy: -10.875 bonds (distance) P-C4' energy: -10.161 flat angles C4'-P-C4' energy: -10.404 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -6.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -67.695936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.695936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.695936 (E_RNA) where: Base-Base interactions energy: -29.356 where: short stacking energy: -22.939 Base-Backbone interact. energy: -0.172 local terms energy: -38.167947 where: bonds (distance) C4'-P energy: -10.135 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -10.623 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -77.965531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.965531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.965531 (E_RNA) where: Base-Base interactions energy: -40.114 where: short stacking energy: -26.566 Base-Backbone interact. energy: -0.590 local terms energy: -37.261519 where: bonds (distance) C4'-P energy: -7.055 bonds (distance) P-C4' energy: -8.340 flat angles C4'-P-C4' energy: -10.414 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -5.549 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: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -64.485996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.485996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.485996 (E_RNA) where: Base-Base interactions energy: -38.297 where: short stacking energy: -17.993 Base-Backbone interact. energy: 1.663 local terms energy: -27.851469 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -7.270 flat angles C4'-P-C4' energy: -9.221 flat angles P-C4'-P energy: -1.504 tors. eta vs tors. theta energy: 1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -65.567366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.567366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.567366 (E_RNA) where: Base-Base interactions energy: -31.977 where: short stacking energy: -18.706 Base-Backbone interact. energy: -0.065 local terms energy: -33.525790 where: bonds (distance) C4'-P energy: -7.940 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -8.666 flat angles P-C4'-P energy: -3.355 tors. eta vs tors. theta energy: -2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -57.249820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.249820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.249820 (E_RNA) where: Base-Base interactions energy: -29.851 where: short stacking energy: -29.851 Base-Backbone interact. energy: -0.308 local terms energy: -27.090544 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -8.134 flat angles C4'-P-C4' energy: -4.300 flat angles P-C4'-P energy: -3.588 tors. eta vs tors. theta energy: -3.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -45.077987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.077987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.077987 (E_RNA) where: Base-Base interactions energy: -16.128 where: short stacking energy: -15.793 Base-Backbone interact. energy: -1.251 local terms energy: -27.699003 where: bonds (distance) C4'-P energy: -6.915 bonds (distance) P-C4' energy: -9.154 flat angles C4'-P-C4' energy: -2.668 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -2.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -113.462436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.462436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.462436 (E_RNA) where: Base-Base interactions energy: -71.822 where: short stacking energy: -37.720 Base-Backbone interact. energy: -0.001 local terms energy: -41.640086 where: bonds (distance) C4'-P energy: -8.388 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -9.350 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -9.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -115.739807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.739807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.739807 (E_RNA) where: Base-Base interactions energy: -74.645 where: short stacking energy: -39.514 Base-Backbone interact. energy: -0.000 local terms energy: -41.093973 where: bonds (distance) C4'-P energy: -7.070 bonds (distance) P-C4' energy: -6.820 flat angles C4'-P-C4' energy: -9.265 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -11.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -112.779647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.779647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.779647 (E_RNA) where: Base-Base interactions energy: -70.728 where: short stacking energy: -34.577 Base-Backbone interact. energy: -0.010 local terms energy: -42.042383 where: bonds (distance) C4'-P energy: -8.193 bonds (distance) P-C4' energy: -9.481 flat angles C4'-P-C4' energy: -8.294 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -11.143 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: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -106.996530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.996530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.996530 (E_RNA) where: Base-Base interactions energy: -65.705 where: short stacking energy: -32.674 Base-Backbone interact. energy: -0.102 local terms energy: -41.188948 where: bonds (distance) C4'-P energy: -9.360 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -9.891 flat angles P-C4'-P energy: -4.603 tors. eta vs tors. theta energy: -8.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -57.703067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.703067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.703067 (E_RNA) where: Base-Base interactions energy: -24.816 where: short stacking energy: -14.788 Base-Backbone interact. energy: 0.210 local terms energy: -33.097960 where: bonds (distance) C4'-P energy: -9.310 bonds (distance) P-C4' energy: -10.373 flat angles C4'-P-C4' energy: -7.103 flat angles P-C4'-P energy: -4.538 tors. eta vs tors. theta energy: -1.775 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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -70.800115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.800115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.800115 (E_RNA) where: Base-Base interactions energy: -42.993 where: short stacking energy: -30.966 Base-Backbone interact. energy: -0.106 local terms energy: -27.701657 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -9.076 flat angles C4'-P-C4' energy: -5.921 flat angles P-C4'-P energy: -1.609 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: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -60.526590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.526590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.526590 (E_RNA) where: Base-Base interactions energy: -22.274 where: short stacking energy: -22.274 Base-Backbone interact. energy: -0.025 local terms energy: -38.227760 where: bonds (distance) C4'-P energy: -8.742 bonds (distance) P-C4' energy: -11.801 flat angles C4'-P-C4' energy: -10.127 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -59.794443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.794443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.794443 (E_RNA) where: Base-Base interactions energy: -24.758 where: short stacking energy: -21.632 Base-Backbone interact. energy: 0.942 local terms energy: -35.978901 where: bonds (distance) C4'-P energy: -10.279 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -9.514 flat angles P-C4'-P energy: -3.305 tors. eta vs tors. theta energy: -3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -58.367726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.367726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.367726 (E_RNA) where: Base-Base interactions energy: -23.516 where: short stacking energy: -22.888 Base-Backbone interact. energy: -0.099 local terms energy: -34.753068 where: bonds (distance) C4'-P energy: -9.711 bonds (distance) P-C4' energy: -6.179 flat angles C4'-P-C4' energy: -8.799 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -50.603013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.603013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.603013 (E_RNA) where: Base-Base interactions energy: -12.409 where: short stacking energy: -12.409 Base-Backbone interact. energy: -0.229 local terms energy: -37.965104 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -9.102 flat angles P-C4'-P energy: -4.154 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) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -125.683877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.683877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.683877 (E_RNA) where: Base-Base interactions energy: -80.615 where: short stacking energy: -43.727 Base-Backbone interact. energy: -0.052 local terms energy: -45.016562 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -11.786 flat angles C4'-P-C4' energy: -10.239 flat angles P-C4'-P energy: -3.228 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: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -120.487722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.487722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.487722 (E_RNA) where: Base-Base interactions energy: -73.534 where: short stacking energy: -35.918 Base-Backbone interact. energy: -0.307 local terms energy: -46.646723 where: bonds (distance) C4'-P energy: -10.793 bonds (distance) P-C4' energy: -9.460 flat angles C4'-P-C4' energy: -9.296 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -9.824 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: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -117.865187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.865187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.865187 (E_RNA) where: Base-Base interactions energy: -71.401 where: short stacking energy: -40.108 Base-Backbone interact. energy: -0.000 local terms energy: -46.463966 where: bonds (distance) C4'-P energy: -9.886 bonds (distance) P-C4' energy: -10.948 flat angles C4'-P-C4' energy: -10.680 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -9.273 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: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -110.252186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.252186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.252186 (E_RNA) where: Base-Base interactions energy: -70.742 where: short stacking energy: -35.923 Base-Backbone interact. energy: -0.196 local terms energy: -39.313595 where: bonds (distance) C4'-P energy: -5.928 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -1.761 tors. eta vs tors. theta energy: -9.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -81.227672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.227672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.227672 (E_RNA) where: Base-Base interactions energy: -41.669 where: short stacking energy: -24.685 Base-Backbone interact. energy: 0.378 local terms energy: -39.936662 where: bonds (distance) C4'-P energy: -10.147 bonds (distance) P-C4' energy: -11.320 flat angles C4'-P-C4' energy: -7.229 flat angles P-C4'-P energy: -5.041 tors. eta vs tors. theta energy: -6.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -73.406298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.406298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.406298 (E_RNA) where: Base-Base interactions energy: -31.373 where: short stacking energy: -31.373 Base-Backbone interact. energy: -0.001 local terms energy: -42.032570 where: bonds (distance) C4'-P energy: -10.519 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -9.144 flat angles P-C4'-P energy: -3.201 tors. eta vs tors. theta energy: -8.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -59.177502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.177502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.177502 (E_RNA) where: Base-Base interactions energy: -15.293 where: short stacking energy: -13.103 Base-Backbone interact. energy: -0.049 local terms energy: -43.835057 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -10.549 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -6.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -57.035014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.035014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.035014 (E_RNA) where: Base-Base interactions energy: -21.651 where: short stacking energy: -21.651 Base-Backbone interact. energy: -0.189 local terms energy: -35.194792 where: bonds (distance) C4'-P energy: -7.888 bonds (distance) P-C4' energy: -10.198 flat angles C4'-P-C4' energy: -4.936 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -2.312 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: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -55.801665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.801665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.801665 (E_RNA) where: Base-Base interactions energy: -22.043 where: short stacking energy: -19.121 Base-Backbone interact. energy: -0.013 local terms energy: -33.745828 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -5.453 flat angles C4'-P-C4' energy: -10.270 flat angles P-C4'-P energy: -8.066 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: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -54.600097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.600097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.600097 (E_RNA) where: Base-Base interactions energy: -17.935 where: short stacking energy: -17.935 Base-Backbone interact. energy: -0.046 local terms energy: -36.618403 where: bonds (distance) C4'-P energy: -10.465 bonds (distance) P-C4' energy: -10.261 flat angles C4'-P-C4' energy: -9.347 flat angles P-C4'-P energy: -1.262 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -118.528608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.528608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.528608 (E_RNA) where: Base-Base interactions energy: -74.997 where: short stacking energy: -39.602 Base-Backbone interact. energy: -0.001 local terms energy: -43.531187 where: bonds (distance) C4'-P energy: -8.155 bonds (distance) P-C4' energy: -10.187 flat angles C4'-P-C4' energy: -5.780 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -109.626037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.626037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.626037 (E_RNA) where: Base-Base interactions energy: -70.793 where: short stacking energy: -36.168 Base-Backbone interact. energy: -0.002 local terms energy: -38.831667 where: bonds (distance) C4'-P energy: -9.969 bonds (distance) P-C4' energy: -9.536 flat angles C4'-P-C4' energy: -8.227 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: -6.105 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: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -104.514740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.514740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.514740 (E_RNA) where: Base-Base interactions energy: -62.301 where: short stacking energy: -29.998 Base-Backbone interact. energy: -0.699 local terms energy: -41.514417 where: bonds (distance) C4'-P energy: -8.645 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -4.697 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -8.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -114.310678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.310678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.310678 (E_RNA) where: Base-Base interactions energy: -69.407 where: short stacking energy: -33.759 Base-Backbone interact. energy: -0.008 local terms energy: -44.895751 where: bonds (distance) C4'-P energy: -9.604 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -9.742 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -7.754 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: 88 Temperature: 1.100000 Total energy: -70.033284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.033284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.033284 (E_RNA) where: Base-Base interactions energy: -32.204 where: short stacking energy: -31.909 Base-Backbone interact. energy: -0.032 local terms energy: -37.796748 where: bonds (distance) C4'-P energy: -9.567 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -9.938 flat angles P-C4'-P energy: -3.667 tors. eta vs tors. theta energy: -5.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -72.038439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.038439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.038439 (E_RNA) where: Base-Base interactions energy: -36.599 where: short stacking energy: -19.353 Base-Backbone interact. energy: -0.065 local terms energy: -35.375205 where: bonds (distance) C4'-P energy: -7.451 bonds (distance) P-C4' energy: -6.882 flat angles C4'-P-C4' energy: -9.746 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: -4.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -66.180657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.180657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.180657 (E_RNA) where: Base-Base interactions energy: -33.118 where: short stacking energy: -33.118 Base-Backbone interact. energy: -0.096 local terms energy: -32.966824 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -7.626 flat angles C4'-P-C4' energy: -7.155 flat angles P-C4'-P energy: -2.808 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: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -51.440432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.440432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.440432 (E_RNA) where: Base-Base interactions energy: -16.625 where: short stacking energy: -16.625 Base-Backbone interact. energy: -0.112 local terms energy: -34.703227 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -9.115 flat angles C4'-P-C4' energy: -10.770 flat angles P-C4'-P energy: 0.012 tors. eta vs tors. theta energy: -3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -67.568820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.568820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.568820 (E_RNA) where: Base-Base interactions energy: -27.688 where: short stacking energy: -27.688 Base-Backbone interact. energy: -0.006 local terms energy: -39.874361 where: bonds (distance) C4'-P energy: -6.887 bonds (distance) P-C4' energy: -9.358 flat angles C4'-P-C4' energy: -8.385 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -8.905 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: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -50.945040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.945040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.945040 (E_RNA) where: Base-Base interactions energy: -19.154 where: short stacking energy: -16.531 Base-Backbone interact. energy: -0.529 local terms energy: -31.262552 where: bonds (distance) C4'-P energy: -2.570 bonds (distance) P-C4' energy: -10.383 flat angles C4'-P-C4' energy: -10.018 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -113.779402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.779402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.779402 (E_RNA) where: Base-Base interactions energy: -75.139 where: short stacking energy: -31.731 Base-Backbone interact. energy: -0.002 local terms energy: -38.638245 where: bonds (distance) C4'-P energy: -10.383 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -7.613 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -4.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -116.636959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.636959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.636959 (E_RNA) where: Base-Base interactions energy: -69.935 where: short stacking energy: -36.237 Base-Backbone interact. energy: -0.403 local terms energy: -46.298928 where: bonds (distance) C4'-P energy: -10.421 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -9.373 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -6.366 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: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -118.843089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.843089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.843089 (E_RNA) where: Base-Base interactions energy: -69.654 where: short stacking energy: -35.029 Base-Backbone interact. energy: -0.239 local terms energy: -48.949775 where: bonds (distance) C4'-P energy: -9.526 bonds (distance) P-C4' energy: -10.957 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -6.557 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: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -71.318652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.318652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.318652 (E_RNA) where: Base-Base interactions energy: -30.200 where: short stacking energy: -27.575 Base-Backbone interact. energy: -0.019 local terms energy: -41.099788 where: bonds (distance) C4'-P energy: -8.378 bonds (distance) P-C4' energy: -8.781 flat angles C4'-P-C4' energy: -10.965 flat angles P-C4'-P energy: -5.166 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: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -104.893186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.893186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.893186 (E_RNA) where: Base-Base interactions energy: -66.940 where: short stacking energy: -31.703 Base-Backbone interact. energy: -0.000 local terms energy: -37.952360 where: bonds (distance) C4'-P energy: -7.911 bonds (distance) P-C4' energy: -7.654 flat angles C4'-P-C4' energy: -9.597 flat angles P-C4'-P energy: -3.916 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: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -63.896921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.896921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.896921 (E_RNA) where: Base-Base interactions energy: -31.924 where: short stacking energy: -21.663 Base-Backbone interact. energy: -0.059 local terms energy: -31.914215 where: bonds (distance) C4'-P energy: -9.869 bonds (distance) P-C4' energy: -10.464 flat angles C4'-P-C4' energy: -4.876 flat angles P-C4'-P energy: -5.140 tors. eta vs tors. theta energy: -1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -66.171925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.171925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.171925 (E_RNA) where: Base-Base interactions energy: -26.495 where: short stacking energy: -17.311 Base-Backbone interact. energy: -0.100 local terms energy: -39.576999 where: bonds (distance) C4'-P energy: -9.659 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -8.932 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -55.589709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.589709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.589709 (E_RNA) where: Base-Base interactions energy: -29.106 where: short stacking energy: -13.373 Base-Backbone interact. energy: -0.017 local terms energy: -26.466757 where: bonds (distance) C4'-P energy: -3.731 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -8.028 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -48.045267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.045267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.045267 (E_RNA) where: Base-Base interactions energy: -15.181 where: short stacking energy: -13.792 Base-Backbone interact. energy: -0.192 local terms energy: -32.672641 where: bonds (distance) C4'-P energy: -8.384 bonds (distance) P-C4' energy: -10.176 flat angles C4'-P-C4' energy: -9.488 flat angles P-C4'-P energy: -7.160 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: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -54.627719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.627719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.627719 (E_RNA) where: Base-Base interactions energy: -24.591 where: short stacking energy: -16.756 Base-Backbone interact. energy: -0.563 local terms energy: -29.473666 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -11.293 flat angles C4'-P-C4' energy: -9.388 flat angles P-C4'-P energy: -4.495 tors. eta vs tors. theta energy: 3.812 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: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -124.628860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.628860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.628860 (E_RNA) where: Base-Base interactions energy: -82.165 where: short stacking energy: -34.568 Base-Backbone interact. energy: -1.630 local terms energy: -40.833566 where: bonds (distance) C4'-P energy: -5.924 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -8.477 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -113.944775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.944775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.944775 (E_RNA) where: Base-Base interactions energy: -72.463 where: short stacking energy: -35.929 Base-Backbone interact. energy: -0.006 local terms energy: -41.475696 where: bonds (distance) C4'-P energy: -7.633 bonds (distance) P-C4' energy: -11.028 flat angles C4'-P-C4' energy: -8.141 flat angles P-C4'-P energy: -8.189 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: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -118.451291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.451291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.451291 (E_RNA) where: Base-Base interactions energy: -74.381 where: short stacking energy: -39.099 Base-Backbone interact. energy: 0.724 local terms energy: -44.794191 where: bonds (distance) C4'-P energy: -10.669 bonds (distance) P-C4' energy: -6.639 flat angles C4'-P-C4' energy: -10.434 flat angles P-C4'-P energy: -4.495 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -101.002103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.002103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.002103 (E_RNA) where: Base-Base interactions energy: -51.404 where: short stacking energy: -33.621 Base-Backbone interact. energy: -0.105 local terms energy: -49.492563 where: bonds (distance) C4'-P energy: -11.264 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -10.777 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -10.702 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: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -101.846134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.846134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.846134 (E_RNA) where: Base-Base interactions energy: -60.412 where: short stacking energy: -26.896 Base-Backbone interact. energy: -0.005 local terms energy: -41.428897 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -10.287 flat angles C4'-P-C4' energy: -10.069 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -6.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -89.053470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.053470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.053470 (E_RNA) where: Base-Base interactions energy: -58.924 where: short stacking energy: -30.851 Base-Backbone interact. energy: -0.474 local terms energy: -29.655665 where: bonds (distance) C4'-P energy: -2.489 bonds (distance) P-C4' energy: -10.351 flat angles C4'-P-C4' energy: -3.009 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -7.242 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: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -61.609576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.609576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.609576 (E_RNA) where: Base-Base interactions energy: -30.686 where: short stacking energy: -15.076 Base-Backbone interact. energy: -0.098 local terms energy: -30.825751 where: bonds (distance) C4'-P energy: -6.540 bonds (distance) P-C4' energy: -9.315 flat angles C4'-P-C4' energy: -9.709 flat angles P-C4'-P energy: -4.473 tors. eta vs tors. theta energy: -0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -57.749105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.749105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.749105 (E_RNA) where: Base-Base interactions energy: -21.824 where: short stacking energy: -17.064 Base-Backbone interact. energy: -0.011 local terms energy: -35.914905 where: bonds (distance) C4'-P energy: -7.456 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -6.043 flat angles P-C4'-P energy: -4.958 tors. eta vs tors. theta energy: -6.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -65.529879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.529879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.529879 (E_RNA) where: Base-Base interactions energy: -27.302 where: short stacking energy: -16.828 Base-Backbone interact. energy: -0.020 local terms energy: -38.208168 where: bonds (distance) C4'-P energy: -10.271 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -8.609 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -1.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -57.408302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.408302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.408302 (E_RNA) where: Base-Base interactions energy: -23.477 where: short stacking energy: -23.477 Base-Backbone interact. energy: -0.034 local terms energy: -33.897501 where: bonds (distance) C4'-P energy: -9.087 bonds (distance) P-C4' energy: -10.225 flat angles C4'-P-C4' energy: -9.169 flat angles P-C4'-P energy: -2.093 tors. eta vs tors. theta energy: -3.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -130.449610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.449610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.449610 (E_RNA) where: Base-Base interactions energy: -89.049 where: short stacking energy: -34.234 Base-Backbone interact. energy: -0.024 local terms energy: -41.375994 where: bonds (distance) C4'-P energy: -8.847 bonds (distance) P-C4' energy: -10.605 flat angles C4'-P-C4' energy: -8.212 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -7.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -112.631592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.631592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.631592 (E_RNA) where: Base-Base interactions energy: -68.796 where: short stacking energy: -31.925 Base-Backbone interact. energy: -0.034 local terms energy: -43.801895 where: bonds (distance) C4'-P energy: -8.487 bonds (distance) P-C4' energy: -10.777 flat angles C4'-P-C4' energy: -10.508 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -7.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -117.805284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.805284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.805284 (E_RNA) where: Base-Base interactions energy: -71.027 where: short stacking energy: -33.664 Base-Backbone interact. energy: -0.001 local terms energy: -46.777132 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -9.384 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -7.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -108.988270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.988270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.988270 (E_RNA) where: Base-Base interactions energy: -65.419 where: short stacking energy: -32.087 Base-Backbone interact. energy: -0.006 local terms energy: -43.562923 where: bonds (distance) C4'-P energy: -9.179 bonds (distance) P-C4' energy: -10.640 flat angles C4'-P-C4' energy: -8.596 flat angles P-C4'-P energy: -6.453 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: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -74.726693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.726693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.726693 (E_RNA) where: Base-Base interactions energy: -37.739 where: short stacking energy: -22.476 Base-Backbone interact. energy: -0.247 local terms energy: -36.740755 where: bonds (distance) C4'-P energy: -8.275 bonds (distance) P-C4' energy: -6.716 flat angles C4'-P-C4' energy: -8.883 flat angles P-C4'-P energy: -5.083 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -62.794221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.794221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.794221 (E_RNA) where: Base-Base interactions energy: -24.033 where: short stacking energy: -20.324 Base-Backbone interact. energy: -0.166 local terms energy: -38.594388 where: bonds (distance) C4'-P energy: -10.465 bonds (distance) P-C4' energy: -10.419 flat angles C4'-P-C4' energy: -7.885 flat angles P-C4'-P energy: -7.962 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: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -56.306898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.306898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.306898 (E_RNA) where: Base-Base interactions energy: -18.882 where: short stacking energy: -18.159 Base-Backbone interact. energy: -0.001 local terms energy: -37.423882 where: bonds (distance) C4'-P energy: -7.651 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -9.108 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -57.896005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.896005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.896005 (E_RNA) where: Base-Base interactions energy: -26.215 where: short stacking energy: -11.824 Base-Backbone interact. energy: 1.112 local terms energy: -32.792989 where: bonds (distance) C4'-P energy: -8.359 bonds (distance) P-C4' energy: -10.261 flat angles C4'-P-C4' energy: -5.663 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -48.867295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.867295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.867295 (E_RNA) where: Base-Base interactions energy: -19.493 where: short stacking energy: -19.493 Base-Backbone interact. energy: -0.031 local terms energy: -29.343302 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -5.814 flat angles P-C4'-P energy: 1.141 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -51.575650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.575650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.575650 (E_RNA) where: Base-Base interactions energy: -19.945 where: short stacking energy: -19.945 Base-Backbone interact. energy: -0.075 local terms energy: -31.556300 where: bonds (distance) C4'-P energy: -8.176 bonds (distance) P-C4' energy: -9.453 flat angles C4'-P-C4' energy: -5.570 flat angles P-C4'-P energy: -6.532 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: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -121.555364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.555364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.555364 (E_RNA) where: Base-Base interactions energy: -73.658 where: short stacking energy: -36.741 Base-Backbone interact. energy: -0.524 local terms energy: -47.373066 where: bonds (distance) C4'-P energy: -10.197 bonds (distance) P-C4' energy: -9.287 flat angles C4'-P-C4' energy: -8.955 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -11.711 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: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -121.138106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.138106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.138106 (E_RNA) where: Base-Base interactions energy: -73.336 where: short stacking energy: -38.077 Base-Backbone interact. energy: -0.002 local terms energy: -47.800266 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -9.458 flat angles C4'-P-C4' energy: -9.814 flat angles P-C4'-P energy: -7.168 tors. eta vs tors. theta energy: -10.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -110.518651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.518651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.518651 (E_RNA) where: Base-Base interactions energy: -65.743 where: short stacking energy: -29.648 Base-Backbone interact. energy: -0.085 local terms energy: -44.690779 where: bonds (distance) C4'-P energy: -9.638 bonds (distance) P-C4' energy: -9.986 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -3.560 tors. eta vs tors. theta energy: -9.587 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: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -109.260407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.260407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.260407 (E_RNA) where: Base-Base interactions energy: -73.278 where: short stacking energy: -30.070 Base-Backbone interact. energy: 1.552 local terms energy: -37.534433 where: bonds (distance) C4'-P energy: -9.675 bonds (distance) P-C4' energy: -10.017 flat angles C4'-P-C4' energy: -7.346 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -5.166 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: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -84.291849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.291849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.291849 (E_RNA) where: Base-Base interactions energy: -42.544 where: short stacking energy: -31.635 Base-Backbone interact. energy: -0.000 local terms energy: -41.747757 where: bonds (distance) C4'-P energy: -11.008 bonds (distance) P-C4' energy: -10.888 flat angles C4'-P-C4' energy: -6.928 flat angles P-C4'-P energy: -4.914 tors. eta vs tors. theta energy: -8.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -59.794235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.794235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.794235 (E_RNA) where: Base-Base interactions energy: -25.283 where: short stacking energy: -19.019 Base-Backbone interact. energy: -0.229 local terms energy: -34.281901 where: bonds (distance) C4'-P energy: -6.947 bonds (distance) P-C4' energy: -8.460 flat angles C4'-P-C4' energy: -8.604 flat angles P-C4'-P energy: -6.205 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: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -59.262421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.262421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.262421 (E_RNA) where: Base-Base interactions energy: -22.457 where: short stacking energy: -22.457 Base-Backbone interact. energy: -0.049 local terms energy: -36.755593 where: bonds (distance) C4'-P energy: -10.366 bonds (distance) P-C4' energy: -8.219 flat angles C4'-P-C4' energy: -8.656 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -54.760140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.760140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.760140 (E_RNA) where: Base-Base interactions energy: -23.873 where: short stacking energy: -19.541 Base-Backbone interact. energy: -0.003 local terms energy: -30.883968 where: bonds (distance) C4'-P energy: -9.497 bonds (distance) P-C4' energy: -7.650 flat angles C4'-P-C4' energy: -8.550 flat angles P-C4'-P energy: -1.786 tors. eta vs tors. theta energy: -3.401 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: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -61.277274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.277274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.277274 (E_RNA) where: Base-Base interactions energy: -28.812 where: short stacking energy: -25.807 Base-Backbone interact. energy: -0.295 local terms energy: -32.169953 where: bonds (distance) C4'-P energy: -6.310 bonds (distance) P-C4' energy: -10.796 flat angles C4'-P-C4' energy: -5.075 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: -4.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -45.511814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.511814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -45.511814 (E_RNA) where: Base-Base interactions energy: -18.424 where: short stacking energy: -12.211 Base-Backbone interact. energy: -0.184 local terms energy: -26.903161 where: bonds (distance) C4'-P energy: -4.694 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -7.440 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: 1.567 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: 93 Temperature: 0.900000 Total energy: -122.765077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.765077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.765077 (E_RNA) where: Base-Base interactions energy: -78.198 where: short stacking energy: -42.388 Base-Backbone interact. energy: -0.128 local terms energy: -44.439619 where: bonds (distance) C4'-P energy: -9.158 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -9.543 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -10.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -110.133467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.133467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.133467 (E_RNA) where: Base-Base interactions energy: -70.478 where: short stacking energy: -32.780 Base-Backbone interact. energy: -0.658 local terms energy: -38.998388 where: bonds (distance) C4'-P energy: -10.535 bonds (distance) P-C4' energy: -6.570 flat angles C4'-P-C4' energy: -8.142 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -6.861 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: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -115.152325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.152325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.152325 (E_RNA) where: Base-Base interactions energy: -67.975 where: short stacking energy: -36.308 Base-Backbone interact. energy: -0.005 local terms energy: -47.172347 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -10.170 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -9.441 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: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -106.668513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.668513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.668513 (E_RNA) where: Base-Base interactions energy: -63.481 where: short stacking energy: -34.616 Base-Backbone interact. energy: -0.061 local terms energy: -43.126492 where: bonds (distance) C4'-P energy: -9.944 bonds (distance) P-C4' energy: -10.253 flat angles C4'-P-C4' energy: -7.435 flat angles P-C4'-P energy: -5.346 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: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -106.813186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.813186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.813186 (E_RNA) where: Base-Base interactions energy: -65.746 where: short stacking energy: -32.456 Base-Backbone interact. energy: -0.001 local terms energy: -41.066260 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -10.091 flat angles C4'-P-C4' energy: -9.870 flat angles P-C4'-P energy: -4.826 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -60.964073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.964073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.964073 (E_RNA) where: Base-Base interactions energy: -24.420 where: short stacking energy: -24.420 Base-Backbone interact. energy: 0.307 local terms energy: -36.850755 where: bonds (distance) C4'-P energy: -9.630 bonds (distance) P-C4' energy: -5.858 flat angles C4'-P-C4' energy: -9.779 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -66.676213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.676213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.676213 (E_RNA) where: Base-Base interactions energy: -24.806 where: short stacking energy: -24.806 Base-Backbone interact. energy: -0.000 local terms energy: -41.870127 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -10.597 flat angles C4'-P-C4' energy: -9.236 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -8.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -60.182552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.182552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.182552 (E_RNA) where: Base-Base interactions energy: -23.439 where: short stacking energy: -23.439 Base-Backbone interact. energy: -0.096 local terms energy: -36.648016 where: bonds (distance) C4'-P energy: -8.421 bonds (distance) P-C4' energy: -11.712 flat angles C4'-P-C4' energy: -10.292 flat angles P-C4'-P energy: -3.550 tors. eta vs tors. theta energy: -2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -58.344085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.344085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.344085 (E_RNA) where: Base-Base interactions energy: -30.408 where: short stacking energy: -12.238 Base-Backbone interact. energy: 1.003 local terms energy: -28.938960 where: bonds (distance) C4'-P energy: -9.664 bonds (distance) P-C4' energy: -4.620 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -5.414 tors. eta vs tors. theta energy: -0.959 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: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -59.294196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.294196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.294196 (E_RNA) where: Base-Base interactions energy: -24.882 where: short stacking energy: -24.882 Base-Backbone interact. energy: -0.008 local terms energy: -34.403799 where: bonds (distance) C4'-P energy: -4.860 bonds (distance) P-C4' energy: -10.201 flat angles C4'-P-C4' energy: -8.560 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -4.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -117.637055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.637055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.637055 (E_RNA) where: Base-Base interactions energy: -72.797 where: short stacking energy: -35.223 Base-Backbone interact. energy: -0.069 local terms energy: -44.770716 where: bonds (distance) C4'-P energy: -8.545 bonds (distance) P-C4' energy: -10.799 flat angles C4'-P-C4' energy: -9.397 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -9.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -120.750877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.750877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.750877 (E_RNA) where: Base-Base interactions energy: -77.221 where: short stacking energy: -40.588 Base-Backbone interact. energy: -0.235 local terms energy: -43.295220 where: bonds (distance) C4'-P energy: -8.875 bonds (distance) P-C4' energy: -8.207 flat angles C4'-P-C4' energy: -11.220 flat angles P-C4'-P energy: -4.846 tors. eta vs tors. theta energy: -10.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -106.536168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.536168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.536168 (E_RNA) where: Base-Base interactions energy: -65.509 where: short stacking energy: -31.956 Base-Backbone interact. energy: -0.055 local terms energy: -40.971952 where: bonds (distance) C4'-P energy: -8.267 bonds (distance) P-C4' energy: -10.366 flat angles C4'-P-C4' energy: -9.829 flat angles P-C4'-P energy: -7.075 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: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -108.100972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.100972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.100972 (E_RNA) where: Base-Base interactions energy: -63.307 where: short stacking energy: -30.572 Base-Backbone interact. energy: -0.799 local terms energy: -43.994835 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -9.041 flat angles C4'-P-C4' energy: -10.033 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -7.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -72.198972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.198972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.198972 (E_RNA) where: Base-Base interactions energy: -26.534 where: short stacking energy: -26.534 Base-Backbone interact. energy: -0.000 local terms energy: -45.664419 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -9.516 flat angles C4'-P-C4' energy: -11.208 flat angles P-C4'-P energy: -4.130 tors. eta vs tors. theta energy: -10.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -100.867987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.867987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.867987 (E_RNA) where: Base-Base interactions energy: -61.767 where: short stacking energy: -30.263 Base-Backbone interact. energy: -0.001 local terms energy: -39.099521 where: bonds (distance) C4'-P energy: -9.125 bonds (distance) P-C4' energy: -8.266 flat angles C4'-P-C4' energy: -8.986 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -7.935 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: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -64.914783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.914783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.914783 (E_RNA) where: Base-Base interactions energy: -24.384 where: short stacking energy: -24.384 Base-Backbone interact. energy: -0.013 local terms energy: -40.517672 where: bonds (distance) C4'-P energy: -7.564 bonds (distance) P-C4' energy: -9.944 flat angles C4'-P-C4' energy: -9.583 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -4.129 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: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -62.742145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.742145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.742145 (E_RNA) where: Base-Base interactions energy: -28.436 where: short stacking energy: -14.999 Base-Backbone interact. energy: -0.044 local terms energy: -34.261864 where: bonds (distance) C4'-P energy: -6.603 bonds (distance) P-C4' energy: -10.888 flat angles C4'-P-C4' energy: -10.677 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -1.080 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: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -65.875510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.875510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.875510 (E_RNA) where: Base-Base interactions energy: -24.594 where: short stacking energy: -24.594 Base-Backbone interact. energy: -0.012 local terms energy: -41.270284 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -8.751 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -5.886 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: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -48.884042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -48.884042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -48.884042 (E_RNA) where: Base-Base interactions energy: -12.007 where: short stacking energy: -7.740 Base-Backbone interact. energy: -1.412 local terms energy: -35.464668 where: bonds (distance) C4'-P energy: -9.323 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -8.347 flat angles P-C4'-P energy: -5.902 tors. eta vs tors. theta energy: 0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -120.246480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.246480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.246480 (E_RNA) where: Base-Base interactions energy: -76.199 where: short stacking energy: -36.851 Base-Backbone interact. energy: -0.104 local terms energy: -43.943501 where: bonds (distance) C4'-P energy: -8.297 bonds (distance) P-C4' energy: -10.860 flat angles C4'-P-C4' energy: -9.445 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -9.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -123.918209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.918209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.918209 (E_RNA) where: Base-Base interactions energy: -75.082 where: short stacking energy: -38.937 Base-Backbone interact. energy: -0.001 local terms energy: -48.834947 where: bonds (distance) C4'-P energy: -7.817 bonds (distance) P-C4' energy: -11.013 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -11.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -118.348444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.348444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.348444 (E_RNA) where: Base-Base interactions energy: -73.051 where: short stacking energy: -37.382 Base-Backbone interact. energy: 1.690 local terms energy: -46.987323 where: bonds (distance) C4'-P energy: -10.097 bonds (distance) P-C4' energy: -9.265 flat angles C4'-P-C4' energy: -11.710 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -9.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -108.889735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.889735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.889735 (E_RNA) where: Base-Base interactions energy: -65.077 where: short stacking energy: -28.634 Base-Backbone interact. energy: -0.003 local terms energy: -43.809546 where: bonds (distance) C4'-P energy: -9.812 bonds (distance) P-C4' energy: -9.759 flat angles C4'-P-C4' energy: -7.970 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -10.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -68.148831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.148831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.148831 (E_RNA) where: Base-Base interactions energy: -27.446 where: short stacking energy: -27.446 Base-Backbone interact. energy: -0.098 local terms energy: -40.604860 where: bonds (distance) C4'-P energy: -10.437 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -11.018 flat angles P-C4'-P energy: -4.736 tors. eta vs tors. theta energy: -6.717 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: 95 Temperature: 1.150000 Total energy: -107.946745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.946745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.946745 (E_RNA) where: Base-Base interactions energy: -67.791 where: short stacking energy: -33.457 Base-Backbone interact. energy: -0.311 local terms energy: -39.844299 where: bonds (distance) C4'-P energy: -9.711 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.482 flat angles P-C4'-P energy: -4.189 tors. eta vs tors. theta energy: -8.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -63.941643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.941643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.941643 (E_RNA) where: Base-Base interactions energy: -24.887 where: short stacking energy: -24.887 Base-Backbone interact. energy: -0.031 local terms energy: -39.023827 where: bonds (distance) C4'-P energy: -7.990 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -8.134 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -57.471508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.471508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.471508 (E_RNA) where: Base-Base interactions energy: -26.675 where: short stacking energy: -26.398 Base-Backbone interact. energy: -0.115 local terms energy: -30.681969 where: bonds (distance) C4'-P energy: -6.869 bonds (distance) P-C4' energy: -10.458 flat angles C4'-P-C4' energy: -5.084 flat angles P-C4'-P energy: -4.239 tors. eta vs tors. theta energy: -4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -53.961642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.961642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.961642 (E_RNA) where: Base-Base interactions energy: -24.332 where: short stacking energy: -8.888 Base-Backbone interact. energy: 2.426 local terms energy: -32.056479 where: bonds (distance) C4'-P energy: -10.039 bonds (distance) P-C4' energy: -10.366 flat angles C4'-P-C4' energy: -6.841 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: 2.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -58.512692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.512692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.512692 (E_RNA) where: Base-Base interactions energy: -24.938 where: short stacking energy: -12.645 Base-Backbone interact. energy: 0.213 local terms energy: -33.788459 where: bonds (distance) C4'-P energy: -7.208 bonds (distance) P-C4' energy: -9.379 flat angles C4'-P-C4' energy: -7.663 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -1.256 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: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -120.503234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.503234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.503234 (E_RNA) where: Base-Base interactions energy: -68.952 where: short stacking energy: -37.216 Base-Backbone interact. energy: -0.061 local terms energy: -51.490095 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -11.159 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -10.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -111.932354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.932354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.932354 (E_RNA) where: Base-Base interactions energy: -73.889 where: short stacking energy: -38.338 Base-Backbone interact. energy: 0.125 local terms energy: -38.168249 where: bonds (distance) C4'-P energy: -3.453 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -5.448 tors. eta vs tors. theta energy: -7.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -110.911381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.911381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.911381 (E_RNA) where: Base-Base interactions energy: -71.569 where: short stacking energy: -33.633 Base-Backbone interact. energy: -0.006 local terms energy: -39.336172 where: bonds (distance) C4'-P energy: -9.034 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -7.168 flat angles P-C4'-P energy: -3.444 tors. eta vs tors. theta energy: -8.136 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: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -109.780306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.780306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.780306 (E_RNA) where: Base-Base interactions energy: -63.844 where: short stacking energy: -28.375 Base-Backbone interact. energy: -0.008 local terms energy: -45.928486 where: bonds (distance) C4'-P energy: -8.556 bonds (distance) P-C4' energy: -10.933 flat angles C4'-P-C4' energy: -9.562 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -9.206 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: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -104.514657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.514657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.514657 (E_RNA) where: Base-Base interactions energy: -68.427 where: short stacking energy: -33.978 Base-Backbone interact. energy: 0.135 local terms energy: -36.222917 where: bonds (distance) C4'-P energy: -8.378 bonds (distance) P-C4' energy: -5.897 flat angles C4'-P-C4' energy: -6.004 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -10.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -81.319213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.319213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.319213 (E_RNA) where: Base-Base interactions energy: -48.101 where: short stacking energy: -24.880 Base-Backbone interact. energy: -0.002 local terms energy: -33.216124 where: bonds (distance) C4'-P energy: -8.510 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -9.112 flat angles P-C4'-P energy: -3.801 tors. eta vs tors. theta energy: 0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -61.006556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.006556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.006556 (E_RNA) where: Base-Base interactions energy: -25.171 where: short stacking energy: -22.378 Base-Backbone interact. energy: -0.014 local terms energy: -35.821813 where: bonds (distance) C4'-P energy: -9.344 bonds (distance) P-C4' energy: -11.578 flat angles C4'-P-C4' energy: -5.406 flat angles P-C4'-P energy: -3.126 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: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -56.799491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.799491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.799491 (E_RNA) where: Base-Base interactions energy: -22.849 where: short stacking energy: -22.849 Base-Backbone interact. energy: -0.095 local terms energy: -33.855798 where: bonds (distance) C4'-P energy: -10.519 bonds (distance) P-C4' energy: -11.088 flat angles C4'-P-C4' energy: -5.465 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -0.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -51.292725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.292725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.292725 (E_RNA) where: Base-Base interactions energy: -20.800 where: short stacking energy: -10.642 Base-Backbone interact. energy: 0.403 local terms energy: -30.894978 where: bonds (distance) C4'-P energy: -10.491 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -5.329 flat angles P-C4'-P energy: -3.414 tors. eta vs tors. theta energy: -1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -57.487191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.487191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.487191 (E_RNA) where: Base-Base interactions energy: -17.733 where: short stacking energy: -17.733 Base-Backbone interact. energy: -0.019 local terms energy: -39.735277 where: bonds (distance) C4'-P energy: -8.446 bonds (distance) P-C4' energy: -10.545 flat angles C4'-P-C4' energy: -10.614 flat angles P-C4'-P energy: -5.296 tors. eta vs tors. theta energy: -4.834 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: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -121.959708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.959708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.959708 (E_RNA) where: Base-Base interactions energy: -72.734 where: short stacking energy: -39.007 Base-Backbone interact. energy: -0.099 local terms energy: -49.127650 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -8.492 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -12.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -116.433099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.433099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.433099 (E_RNA) where: Base-Base interactions energy: -80.528 where: short stacking energy: -28.041 Base-Backbone interact. energy: -0.074 local terms energy: -35.831298 where: bonds (distance) C4'-P energy: -6.210 bonds (distance) P-C4' energy: -9.784 flat angles C4'-P-C4' energy: -6.189 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -7.215 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: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -104.002880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.002880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.002880 (E_RNA) where: Base-Base interactions energy: -58.497 where: short stacking energy: -29.934 Base-Backbone interact. energy: -0.086 local terms energy: -45.419531 where: bonds (distance) C4'-P energy: -8.991 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -4.368 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -112.800468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.800468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.800468 (E_RNA) where: Base-Base interactions energy: -72.708 where: short stacking energy: -37.444 Base-Backbone interact. energy: -0.667 local terms energy: -39.425399 where: bonds (distance) C4'-P energy: -10.395 bonds (distance) P-C4' energy: -8.182 flat angles C4'-P-C4' energy: -9.621 flat angles P-C4'-P energy: -2.488 tors. eta vs tors. theta energy: -8.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -96.167600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.167600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.167600 (E_RNA) where: Base-Base interactions energy: -60.150 where: short stacking energy: -27.831 Base-Backbone interact. energy: -0.010 local terms energy: -36.007422 where: bonds (distance) C4'-P energy: -7.827 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -9.417 flat angles P-C4'-P energy: 1.455 tors. eta vs tors. theta energy: -8.911 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: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -64.036213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.036213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.036213 (E_RNA) where: Base-Base interactions energy: -26.250 where: short stacking energy: -24.765 Base-Backbone interact. energy: -0.019 local terms energy: -37.767066 where: bonds (distance) C4'-P energy: -10.155 bonds (distance) P-C4' energy: -6.685 flat angles C4'-P-C4' energy: -10.609 flat angles P-C4'-P energy: -4.814 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: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -78.537079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.537079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.537079 (E_RNA) where: Base-Base interactions energy: -42.202 where: short stacking energy: -20.369 Base-Backbone interact. energy: -0.112 local terms energy: -36.222947 where: bonds (distance) C4'-P energy: -8.483 bonds (distance) P-C4' energy: -8.355 flat angles C4'-P-C4' energy: -9.225 flat angles P-C4'-P energy: -5.363 tors. eta vs tors. theta energy: -4.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -55.441519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.441519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.441519 (E_RNA) where: Base-Base interactions energy: -18.148 where: short stacking energy: -18.148 Base-Backbone interact. energy: -0.110 local terms energy: -37.183401 where: bonds (distance) C4'-P energy: -9.667 bonds (distance) P-C4' energy: -8.731 flat angles C4'-P-C4' energy: -8.592 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -4.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -50.569727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.569727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.569727 (E_RNA) where: Base-Base interactions energy: -19.397 where: short stacking energy: -14.096 Base-Backbone interact. energy: -0.329 local terms energy: -30.843133 where: bonds (distance) C4'-P energy: -8.115 bonds (distance) P-C4' energy: -8.128 flat angles C4'-P-C4' energy: -9.690 flat angles P-C4'-P energy: -4.053 tors. eta vs tors. theta energy: -0.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -49.844380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.844380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.844380 (E_RNA) where: Base-Base interactions energy: -14.166 where: short stacking energy: -12.710 Base-Backbone interact. energy: -0.078 local terms energy: -35.599944 where: bonds (distance) C4'-P energy: -10.723 bonds (distance) P-C4' energy: -9.387 flat angles C4'-P-C4' energy: -6.727 flat angles P-C4'-P energy: -4.450 tors. eta vs tors. theta energy: -4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -118.433214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.433214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.433214 (E_RNA) where: Base-Base interactions energy: -71.011 where: short stacking energy: -33.030 Base-Backbone interact. energy: -0.800 local terms energy: -46.622655 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -10.436 flat angles C4'-P-C4' energy: -7.296 flat angles P-C4'-P energy: -9.014 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: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -121.422923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.422923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.422923 (E_RNA) where: Base-Base interactions energy: -75.295 where: short stacking energy: -40.643 Base-Backbone interact. energy: -0.092 local terms energy: -46.036758 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -8.452 flat angles C4'-P-C4' energy: -9.944 flat angles P-C4'-P energy: -4.328 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: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -116.050492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.050492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.050492 (E_RNA) where: Base-Base interactions energy: -71.809 where: short stacking energy: -34.972 Base-Backbone interact. energy: -0.502 local terms energy: -43.739224 where: bonds (distance) C4'-P energy: -9.808 bonds (distance) P-C4' energy: -9.623 flat angles C4'-P-C4' energy: -10.647 flat angles P-C4'-P energy: -3.039 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: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -108.612975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.612975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.612975 (E_RNA) where: Base-Base interactions energy: -66.630 where: short stacking energy: -32.416 Base-Backbone interact. energy: -0.160 local terms energy: -41.822687 where: bonds (distance) C4'-P energy: -9.364 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -7.965 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -7.294 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: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -99.359179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.359179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.359179 (E_RNA) where: Base-Base interactions energy: -61.731 where: short stacking energy: -25.356 Base-Backbone interact. energy: -0.122 local terms energy: -37.506082 where: bonds (distance) C4'-P energy: -9.977 bonds (distance) P-C4' energy: -8.910 flat angles C4'-P-C4' energy: -10.374 flat angles P-C4'-P energy: -3.470 tors. eta vs tors. theta energy: -4.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -58.337107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.337107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.337107 (E_RNA) where: Base-Base interactions energy: -26.886 where: short stacking energy: -9.085 Base-Backbone interact. energy: -0.210 local terms energy: -31.241630 where: bonds (distance) C4'-P energy: -8.233 bonds (distance) P-C4' energy: -10.207 flat angles C4'-P-C4' energy: -9.097 flat angles P-C4'-P energy: -5.332 tors. eta vs tors. theta energy: 1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -60.134242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.134242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.134242 (E_RNA) where: Base-Base interactions energy: -24.692 where: short stacking energy: -24.616 Base-Backbone interact. energy: 0.122 local terms energy: -35.564573 where: bonds (distance) C4'-P energy: -7.121 bonds (distance) P-C4' energy: -10.594 flat angles C4'-P-C4' energy: -8.444 flat angles P-C4'-P energy: -3.997 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -59.253153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.253153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.253153 (E_RNA) where: Base-Base interactions energy: -28.031 where: short stacking energy: -27.254 Base-Backbone interact. energy: -0.024 local terms energy: -31.197894 where: bonds (distance) C4'-P energy: -9.062 bonds (distance) P-C4' energy: -5.030 flat angles C4'-P-C4' energy: -5.212 flat angles P-C4'-P energy: -2.553 tors. eta vs tors. theta energy: -9.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -61.528505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.528505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.528505 (E_RNA) where: Base-Base interactions energy: -25.215 where: short stacking energy: -22.096 Base-Backbone interact. energy: -0.058 local terms energy: -36.255267 where: bonds (distance) C4'-P energy: -8.587 bonds (distance) P-C4' energy: -10.108 flat angles C4'-P-C4' energy: -9.401 flat angles P-C4'-P energy: -2.407 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -49.872542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.872542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.872542 (E_RNA) where: Base-Base interactions energy: -12.292 where: short stacking energy: -12.292 Base-Backbone interact. energy: -0.092 local terms energy: -37.488619 where: bonds (distance) C4'-P energy: -10.387 bonds (distance) P-C4' energy: -8.389 flat angles C4'-P-C4' energy: -9.919 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -116.843273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.843273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.843273 (E_RNA) where: Base-Base interactions energy: -68.539 where: short stacking energy: -33.741 Base-Backbone interact. energy: -0.620 local terms energy: -47.684139 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -9.062 flat angles C4'-P-C4' energy: -9.854 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -11.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -120.979483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.979483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.979483 (E_RNA) where: Base-Base interactions energy: -76.926 where: short stacking energy: -40.116 Base-Backbone interact. energy: -0.008 local terms energy: -44.044845 where: bonds (distance) C4'-P energy: -6.948 bonds (distance) P-C4' energy: -10.823 flat angles C4'-P-C4' energy: -9.550 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -10.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -113.799664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.799664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.799664 (E_RNA) where: Base-Base interactions energy: -71.679 where: short stacking energy: -33.634 Base-Backbone interact. energy: -0.068 local terms energy: -42.053021 where: bonds (distance) C4'-P energy: -8.876 bonds (distance) P-C4' energy: -10.373 flat angles C4'-P-C4' energy: -9.356 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -6.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -108.051916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.051916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.051916 (E_RNA) where: Base-Base interactions energy: -64.753 where: short stacking energy: -33.215 Base-Backbone interact. energy: -0.078 local terms energy: -43.220290 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -12.248 flat angles C4'-P-C4' energy: -7.507 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: -8.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -112.258404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.258404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.258404 (E_RNA) where: Base-Base interactions energy: -70.280 where: short stacking energy: -32.603 Base-Backbone interact. energy: -0.008 local terms energy: -41.970118 where: bonds (distance) C4'-P energy: -9.268 bonds (distance) P-C4' energy: -11.081 flat angles C4'-P-C4' energy: -8.344 flat angles P-C4'-P energy: -2.984 tors. eta vs tors. theta energy: -10.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -69.180912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.180912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.180912 (E_RNA) where: Base-Base interactions energy: -38.519 where: short stacking energy: -19.694 Base-Backbone interact. energy: -0.038 local terms energy: -30.623845 where: bonds (distance) C4'-P energy: -7.277 bonds (distance) P-C4' energy: -8.839 flat angles C4'-P-C4' energy: -7.779 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -0.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -56.518536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.518536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.518536 (E_RNA) where: Base-Base interactions energy: -21.928 where: short stacking energy: -21.928 Base-Backbone interact. energy: -0.015 local terms energy: -34.575603 where: bonds (distance) C4'-P energy: -9.836 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.891 flat angles P-C4'-P energy: -3.316 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -47.638341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.638341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.638341 (E_RNA) where: Base-Base interactions energy: -12.794 where: short stacking energy: -12.794 Base-Backbone interact. energy: -0.449 local terms energy: -34.395188 where: bonds (distance) C4'-P energy: -8.653 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -9.955 flat angles P-C4'-P energy: -5.040 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: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -61.350291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.350291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.350291 (E_RNA) where: Base-Base interactions energy: -36.179 where: short stacking energy: -13.057 Base-Backbone interact. energy: 1.659 local terms energy: -26.829794 where: bonds (distance) C4'-P energy: -10.723 bonds (distance) P-C4' energy: -9.504 flat angles C4'-P-C4' energy: -5.209 flat angles P-C4'-P energy: -4.256 tors. eta vs tors. theta energy: 2.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -54.053916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.053916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.053916 (E_RNA) where: Base-Base interactions energy: -18.439 where: short stacking energy: -18.439 Base-Backbone interact. energy: -0.057 local terms energy: -35.557581 where: bonds (distance) C4'-P energy: -10.644 bonds (distance) P-C4' energy: -10.789 flat angles C4'-P-C4' energy: -8.996 flat angles P-C4'-P energy: -4.147 tors. eta vs tors. theta energy: -0.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -120.640725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.640725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.640725 (E_RNA) where: Base-Base interactions energy: -76.791 where: short stacking energy: -44.007 Base-Backbone interact. energy: 1.521 local terms energy: -45.370449 where: bonds (distance) C4'-P energy: -10.251 bonds (distance) P-C4' energy: -10.028 flat angles C4'-P-C4' energy: -7.978 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -8.518 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: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -115.705405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.705405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.705405 (E_RNA) where: Base-Base interactions energy: -71.789 where: short stacking energy: -33.850 Base-Backbone interact. energy: 1.557 local terms energy: -45.473941 where: bonds (distance) C4'-P energy: -10.225 bonds (distance) P-C4' energy: -10.042 flat angles C4'-P-C4' energy: -9.074 flat angles P-C4'-P energy: -4.785 tors. eta vs tors. theta energy: -11.347 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: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -110.287907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.287907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.287907 (E_RNA) where: Base-Base interactions energy: -67.651 where: short stacking energy: -33.656 Base-Backbone interact. energy: -0.008 local terms energy: -42.629281 where: bonds (distance) C4'-P energy: -9.683 bonds (distance) P-C4' energy: -9.227 flat angles C4'-P-C4' energy: -9.133 flat angles P-C4'-P energy: -6.548 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: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -113.754599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.754599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.754599 (E_RNA) where: Base-Base interactions energy: -70.020 where: short stacking energy: -35.187 Base-Backbone interact. energy: -0.017 local terms energy: -43.717505 where: bonds (distance) C4'-P energy: -10.023 bonds (distance) P-C4' energy: -9.915 flat angles C4'-P-C4' energy: -10.246 flat angles P-C4'-P energy: -4.837 tors. eta vs tors. theta energy: -8.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -112.284658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.284658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.284658 (E_RNA) where: Base-Base interactions energy: -69.936 where: short stacking energy: -32.166 Base-Backbone interact. energy: -0.008 local terms energy: -42.340628 where: bonds (distance) C4'-P energy: -9.711 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -8.344 flat angles P-C4'-P energy: -3.096 tors. eta vs tors. theta energy: -10.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -67.488022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.488022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.488022 (E_RNA) where: Base-Base interactions energy: -26.863 where: short stacking energy: -26.863 Base-Backbone interact. energy: -0.020 local terms energy: -40.604901 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -8.742 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -6.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -56.075448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.075448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.075448 (E_RNA) where: Base-Base interactions energy: -21.396 where: short stacking energy: -5.977 Base-Backbone interact. energy: -0.393 local terms energy: -34.286800 where: bonds (distance) C4'-P energy: -7.197 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -6.734 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -2.679 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: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -62.382186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.382186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.382186 (E_RNA) where: Base-Base interactions energy: -21.983 where: short stacking energy: -17.789 Base-Backbone interact. energy: -0.013 local terms energy: -40.385782 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -9.387 flat angles C4'-P-C4' energy: -8.462 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -6.738 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: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -47.486827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.486827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -47.486827 (E_RNA) where: Base-Base interactions energy: -12.763 where: short stacking energy: -12.012 Base-Backbone interact. energy: -0.077 local terms energy: -34.646691 where: bonds (distance) C4'-P energy: -7.949 bonds (distance) P-C4' energy: -8.986 flat angles C4'-P-C4' energy: -10.040 flat angles P-C4'-P energy: -4.653 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -61.367982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.367982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.367982 (E_RNA) where: Base-Base interactions energy: -30.243 where: short stacking energy: -19.851 Base-Backbone interact. energy: -0.015 local terms energy: -31.110569 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -10.045 flat angles C4'-P-C4' energy: -9.053 flat angles P-C4'-P energy: -2.593 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -119.476030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.476030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.476030 (E_RNA) where: Base-Base interactions energy: -72.268 where: short stacking energy: -39.251 Base-Backbone interact. energy: -0.641 local terms energy: -46.567237 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -8.515 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -11.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -112.825853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.825853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.825853 (E_RNA) where: Base-Base interactions energy: -72.906 where: short stacking energy: -35.261 Base-Backbone interact. energy: -0.117 local terms energy: -39.803098 where: bonds (distance) C4'-P energy: -10.366 bonds (distance) P-C4' energy: -9.756 flat angles C4'-P-C4' energy: -7.782 flat angles P-C4'-P energy: -4.234 tors. eta vs tors. theta energy: -7.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -114.889621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.889621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.889621 (E_RNA) where: Base-Base interactions energy: -70.126 where: short stacking energy: -35.440 Base-Backbone interact. energy: -0.725 local terms energy: -44.038684 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -11.053 flat angles C4'-P-C4' energy: -7.578 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -10.415 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: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -82.149367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.149367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.149367 (E_RNA) where: Base-Base interactions energy: -41.818 where: short stacking energy: -29.827 Base-Backbone interact. energy: -0.010 local terms energy: -40.321440 where: bonds (distance) C4'-P energy: -8.760 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -10.308 flat angles P-C4'-P energy: -4.758 tors. eta vs tors. theta energy: -7.179 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: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -105.877147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.877147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.877147 (E_RNA) where: Base-Base interactions energy: -67.301 where: short stacking energy: -35.070 Base-Backbone interact. energy: -0.035 local terms energy: -38.541209 where: bonds (distance) C4'-P energy: -8.648 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -3.412 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: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -64.559975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.559975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.559975 (E_RNA) where: Base-Base interactions energy: -29.809 where: short stacking energy: -23.149 Base-Backbone interact. energy: -0.000 local terms energy: -34.750111 where: bonds (distance) C4'-P energy: -7.982 bonds (distance) P-C4' energy: -8.081 flat angles C4'-P-C4' energy: -9.034 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -4.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -63.703162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.703162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.703162 (E_RNA) where: Base-Base interactions energy: -37.530 where: short stacking energy: -21.413 Base-Backbone interact. energy: 0.650 local terms energy: -26.822646 where: bonds (distance) C4'-P energy: -4.036 bonds (distance) P-C4' energy: -7.601 flat angles C4'-P-C4' energy: -8.234 flat angles P-C4'-P energy: -5.154 tors. eta vs tors. theta energy: -1.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -58.858458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.858458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.858458 (E_RNA) where: Base-Base interactions energy: -24.106 where: short stacking energy: -24.106 Base-Backbone interact. energy: -0.011 local terms energy: -34.741606 where: bonds (distance) C4'-P energy: -6.264 bonds (distance) P-C4' energy: -8.688 flat angles C4'-P-C4' energy: -8.616 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -5.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -57.581933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.581933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.581933 (E_RNA) where: Base-Base interactions energy: -19.016 where: short stacking energy: -19.016 Base-Backbone interact. energy: -0.002 local terms energy: -38.563583 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -9.255 flat angles C4'-P-C4' energy: -9.720 flat angles P-C4'-P energy: -6.011 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: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -59.164826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.164826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.164826 (E_RNA) where: Base-Base interactions energy: -23.079 where: short stacking energy: -23.079 Base-Backbone interact. energy: -0.019 local terms energy: -36.066817 where: bonds (distance) C4'-P energy: -7.030 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -8.270 flat angles P-C4'-P energy: -3.240 tors. eta vs tors. theta energy: -7.977 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) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1936314 moves confirmed later: 2269709 all moves confirmed: 4206023 percent of confirmed moves: 2.628764 current total energy: -100.051285 recalc. total energy: -100.051285 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 2838036 moves confirmed later: 3505170 all moves confirmed: 6343206 percent of confirmed moves: 3.964504 current total energy: -84.179421 recalc. total energy: -84.179421 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 2053855 moves confirmed later: 2435772 all moves confirmed: 4489627 percent of confirmed moves: 2.806017 current total energy: -95.295019 recalc. total energy: -95.295019 replica 5 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 2463690 moves confirmed later: 3001657 all moves confirmed: 5465347 percent of confirmed moves: 3.415842 current total energy: -29.070534 recalc. total energy: -29.070534 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 2635666 moves confirmed later: 3230847 all moves confirmed: 5866513 percent of confirmed moves: 3.666571 current total energy: -75.556342 recalc. total energy: -75.556342 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 3218434 moves confirmed later: 4012792 all moves confirmed: 7231226 percent of confirmed moves: 4.519516 current total energy: -37.241923 recalc. total energy: -37.241923 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 2972113 moves confirmed later: 3661388 all moves confirmed: 6633501 percent of confirmed moves: 4.145938 current total energy: -14.703050 recalc. total energy: -14.703050 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 3182783 moves confirmed later: 3961697 all moves confirmed: 7144480 percent of confirmed moves: 4.465300 current total energy: -13.015255 recalc. total energy: -13.015255 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 2260918 moves confirmed later: 2714842 all moves confirmed: 4975760 percent of confirmed moves: 3.109850 current total energy: -16.723195 recalc. total energy: -16.723195 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 3178591 moves confirmed later: 3965115 all moves confirmed: 7143706 percent of confirmed moves: 4.464816 current total energy: -19.356493 recalc. total energy: -19.356493 out arg RESULTS//1/1-080691b6_01 Time of doing 1600000 iterations: 142.322 seconds